Works (314)
Updated: April 4th, 2024 11:10
2023 article
An integrated chemical engineering approach to understanding microplastics
Bang, R. S., Bergman, M., Li, T., Mukherjee, F., Alshehri, A. S., Abbott, N. L., … You, F. (2023, January 26). AICHE JOURNAL, Vol. 1.
author keywords: artificial intelligence; biochemical engineering; interfacial processes; microplastic; hermodynamics/statisticaL
UN Sustainable Development Goal Categories
14. Life Below Water
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: February 20, 2023
2023 article
Computational investigation of the phase behavior of colloidal squares with offset magnetic dipoles
Dorsey, M. A., Velev, O. D., & Hall, C. K. (2023, May 19). SOFT MATTER, Vol. 5.
Sources: Web Of Science, NC State University Libraries
Added: June 12, 2023
2023 journal article
Design of 8-mer peptides that block <i>Clostridioides difficile</i> toxin A in intestinal cells
COMMUNICATIONS BIOLOGY, 6(1).
TL;DR:
An approach that combines a Pep tide B inding D esign (PepBD) algorithm, molecular-level simulations, a rapid screening assay, and surface plasmon resonance (SPR) measurements to develop peptide inhibitors that block Toxin A in colon epithelial cells is described.
(via Semantic Scholar)
www.nature.com (publisher PDF)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
14. Life Below Water
(OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 27, 2023
2023 article
Effect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation study
Chen, A. B., Shao, Q., & Hall, C. K. (2023, August 10). MOLECULAR SIMULATION, Vol. 8.
author keywords: DOPA; amyloid; discontinuous molecular dynamics; >
TL;DR:
The results showed that certain patterns of DOPA and glycine in the DOPA-containing tail allowed the KLVFFAE portions of the conjugates to form distinct ordered β-sheets, and the D paradigms to remain separated both within the same chain and amongst different chains.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 21, 2023
2023 journal article
In Silico Design and Analysis of Plastic-Binding Peptides
JOURNAL OF PHYSICAL CHEMISTRY B, 127(39), 8370–8381.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: October 16, 2023
2023 journal article
Programming co-assembled peptide nanofiber morphology via anionic amino acid type: Insights from molecular dynamics simulations
PLOS COMPUTATIONAL BIOLOGY, 19(12).
Sources: Web Of Science, NC State University Libraries
Added: January 2, 2024
2023 article
Side-Chain Chemistry Governs Hierarchical Order of Charge-Complementary β-sheet Peptide Coassemblies
Liu, R., Dong, X., Seroski, D. T., Soto Morales, B., Wong, K. M., Robang, A. S., … Hudalla, G. A. (2023, November 20). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol. 11.
author keywords: Nanofibers; Peptide; Self-Assembly; Supramolecular Biomaterials
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: December 18, 2023
2023 journal article
Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19(24), 9457–9467.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: January 16, 2024
2022 journal article
<p>De novo discovery of peptide-based affinity ligands for the fab fragment of human immunoglobulin G</p>
JOURNAL OF CHROMATOGRAPHY A, 1669.
author keywords: Affinity ligands; Ligand design; Biorecognition; Protein chromatography; Fragment antigen binding
MeSH headings : Humans; Immunoglobulin Fab Fragments / chemistry; Immunoglobulin G; Ligands; Peptides; Tissue Distribution
TL;DR:
An integrated computational and experimental scheme is described to de novo design 9-mer peptides that bind to Fab fragments that lay the groundwork for future development of these ligands towards biomanufacturing translation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: May 2, 2022
2022 journal article
Computational Design and Experimental Validation of ACE2-Derived Peptides as SARS-CoV-2 Receptor Binding Domain Inhibitors
JOURNAL OF PHYSICAL CHEMISTRY B, 126(41), 8129–8139.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: November 7, 2022
2022 article
Computational Design and Experimental Validation of ACE2-Derived Peptides as SARS-CoV-2 Receptor Binding Domain Inhibitors
Sarma, S., Herrera, S. M., Xiao, X., Hudalla, G. A., & Hall, C. K. (2022, October 11). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 10.
MeSH headings : Humans; Angiotensin-Converting Enzyme 2; SARS-CoV-2; Spike Glycoprotein, Coronavirus / chemistry; Pandemics; Tryptophan / metabolism; COVID-19; Protein Binding; Peptides / metabolism
TL;DR:
Data show that while relatively short unstructured peptides can bind to SARS-CoV-2 RBD with moderate affinity, they are incapable of outcompeting the strong interactions between RBD and ACE2.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: November 7, 2022
2022 journal article
Sequence patterns and signatures: Computational and experimental discovery of amyloid-forming peptides
PNAS NEXUS, 1(5).
author keywords: peptide assembly design; discontinuous molecular dynamics; amyloid-forming peptides; fourier-transform infrared spectroscopy; transmission electron microscopy
TL;DR:
Experimental results from Fourier transform infrared spectroscopy, thioflavin T (ThT) fluorescence, circular dichroism (CD), and transmission electron microscopy, indicate that all the peptides predicted to assemble in silico assemble into antiparallel β-sheet nanofibers in a concentration-dependent manner.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: October 23, 2023
2021 article
A tribute to Keith E. Gubbins
Cummings, P. T., Harold, M. P., Hall, C. K., Jackson, G. G., & Palmer, J. C. (2021, March). AICHE JOURNAL, Vol. 67.
Sources: Web Of Science, NC State University Libraries
Added: February 15, 2021
2021 review
Amyloid Oligomers: A Joint Experimental/Computational Perspective on Alzheimer's Disease, Parkinson's Disease, Type II Diabetes, and Amyotrophic Lateral Sclerosis
[Review of ]. CHEMICAL REVIEWS, 121(4), 2545–2647.
MeSH headings : Alzheimer Disease / metabolism; Alzheimer Disease / pathology; Amyloid / chemistry; Amyloid / metabolism; Amyloid beta-Peptides / chemistry; Amyloid beta-Peptides / metabolism; Amyotrophic Lateral Sclerosis / genetics; Amyotrophic Lateral Sclerosis / metabolism; Amyotrophic Lateral Sclerosis / pathology; Animals; Diabetes Mellitus, Type 2 / metabolism; Diabetes Mellitus, Type 2 / pathology; Humans; Islet Amyloid Polypeptide / chemistry; Islet Amyloid Polypeptide / metabolism; Models, Molecular; Neurodegenerative Diseases / metabolism; Neurodegenerative Diseases / pathology; Parkinson Disease / metabolism; Parkinson Disease / pathology; Protein Aggregation, Pathological; Proteostasis Deficiencies / metabolism; Superoxide Dismutase-1 / chemistry; Superoxide Dismutase-1 / metabolism; alpha-Synuclein / chemistry; alpha-Synuclein / metabolism; tau Proteins / chemistry; tau Proteins / metabolism
TL;DR:
What computer, in vitro, in vivo, and pharmacological experiments tell us about the accumulation and deposition of the oligomers of the (Aβ, tau), α-synuclein, IAPP, and superoxide dismutase 1 proteins, which have been the mainstream concept underlying Alzheimer's disease, Parkinson's disease (PD), type II diabetes (T2D), and amyotrophic lateral sclerosis (ALS) research, respectively, are reviewed.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 29, 2021
2021 article
Autobiography of Carol K. Hall Preface
Hall, C. K. (2021, October 21). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 125, pp. 11343–11349.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: November 15, 2021
2021 journal article
CATCH Peptides Coassemble into Structurally Heterogeneous beta-Sheet Nanofibers with Little Preference to beta-Strand Alignment
JOURNAL OF PHYSICAL CHEMISTRY B, 125(16), 4004–4015.
MeSH headings : Amino Acid Sequence; Molecular Dynamics Simulation; Nanofibers; Peptides; Protein Conformation, beta-Strand
TL;DR:
Both experimental and computational results suggest that CATCH molecules coassemble into structurally heterogeneous nanofibers, which is consistent with the observations in another coassembling system, the King-Webb peptides.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: June 10, 2021
2021 journal article
De novo design of peptides that coassemble into beta sheet-based nanofibrils
SCIENCE ADVANCES, 7(36).
TL;DR:
Computational discoveries and experimental characterizations of coassembly peptides that form β sheet–based nanofibrils suggest that the polyene-like structure dominates in peptide-like structures while in the case of nanoporous materials, the polymethine-based structure is preferred.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: September 27, 2021
2021 article
Engineering beta-Sheet Peptide Coassemblies for Biomaterial Applications
Wong, K. M., Robang, A. S., Lint, A. H., Wang, Y., Dong, X., Xiao, X., … Paravastu, A. K. (2021, December 14). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 12.
MeSH headings : Biocompatible Materials; Magnetic Resonance Spectroscopy; Nanostructures; Peptides; Protein Conformation, beta-Strand
TL;DR:
This perspective highlights recent advances and key challenges to understanding and controlling peptide coassembly and reveals that preconceived notions of structure and molecular organization are not always correct.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: January 3, 2022
2021 article
In Silico Identification and Experimental Validation of Peptide-Based Inhibitors Targeting Clostridium difficile Toxin A
Xiao, X., Sarma, S., Menegatti, S., Crook, N., Magness, S. T., & Hall, C. K. (2021, December 29). ACS CHEMICAL BIOLOGY, Vol. 12.
MeSH headings : Bacterial Toxins / antagonists & inhibitors; Bacterial Toxins / chemistry; Computer Simulation; Drug Design; Enterotoxins / antagonists & inhibitors; Enterotoxins / chemistry; Models, Molecular; Peptides / chemistry; Peptides / pharmacology; Protein Binding; Protein Conformation; Protein Domains; Reproducibility of Results
TL;DR:
This work used a computational strategy that integrates a peptide binding design algorithm and explicit-solvent atomistic molecular dynamics simulation to determine promising toxin A-targeting peptides that can recognize and bind to the catalytic site of the TcdA glucosyltransferase domain (GTD).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: December 30, 2021
2021 journal article
Keith E. Gubbins: A retrospective
AICHE JOURNAL, 67(3).
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 1, 2021
2021 journal article
Membrane morphologies induced by mixtures of arc-shaped particles with opposite curvature
SOFT MATTER, 17(2), 268–275.
MeSH headings : Cell Membrane; Endoplasmic Reticulum; Membranes
TL;DR:
It is found that small fractions of convex-binding particles can stabilize three-way junctions of membrane tubules, as suggested for the protein lunapark in the endoplasmic reticulum of cells.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: February 15, 2021
2021 journal article
Molecular simulation study of 3,4-dihydroxyphenylalanine in the context of underwater adhesive design
JOURNAL OF CHEMICAL PHYSICS, 154(14).
TL;DR:
This paper investigates the behavior of DOPA monomers, (glycine-DOPA)3 chains, and a KLVFFAE and DOPA- glycine chain conjugate in aqueous environments using molecular simulations and finds that there were unlikely to be interactions detrimental to the adhesion process.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: June 10, 2021
2021 journal article
On the liquid demixing of water plus elastin-like polypeptide mixtures: bimodal re-entrant phase behaviour
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(10), 5936–5944.
MeSH headings : Computer Simulation; Elastin / chemistry; Hydrogen Bonding; Hydrophobic and Hydrophilic Interactions; Models, Molecular; Peptides / chemistry; Phase Transition; Solvents / chemistry; Thermodynamics; Transition Temperature
TL;DR:
The observation of bimodal LCSTs and two re-entrant LLE regions herald a new type of binary global phase diagram: Type XII, which resembles a protein pressure denaturation diagram in aqueous solution.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 5, 2021
2021 journal article
Structural insights into peptide self-assembly using photo-induced crosslinking experiments and discontinuous molecular dynamics
AICHE JOURNAL, 67(3).
author keywords: amyloid‐ forming peptide; discontinuous molecular dynamics; peptide self assembly; photo‐ induced crosslinking
TL;DR:
Detailed structural insights are provided into the Aβ16‐22 self‐ assembly processes, paving the way to explore the self‐assembly mechanism of larger, more complex peptides, including those whose aggregation is responsible for human disease.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: November 24, 2020
2020 article
A ChemE Grows in Brooklyn
ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 11, Vol. 11, pp. 1–22.
author keywords: molecular thermodynamics; phase transitions; protein aggregation; protein design; hydrogen in metals
MeSH headings : Autobiographies as Topic; Chemical Engineering; Female; Humans; Phase Transition; Protein Aggregates; Proteins / chemistry; Proteins / metabolism; Thermodynamics
TL;DR:
I profile my personal and professional journey from being a girl of the 1950s, to a chemical engineering professor and still-enthusiastic researcher, and the most valuable lessons that I have learned over a lifetime of professional and personal experience.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
5. Gender Equality
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: December 11, 2020
2020 journal article
A multiscale coarse-grained model to predict the molecular architecture and drug transport properties of modified chitosan hydrogels
SOFT MATTER, 16(47).
MeSH headings : Chitosan; Doxorubicin; Drug Liberation; Hydrogels; Polymers
TL;DR:
A multiscale coarse-grained model is presented to investigate the structure of networks of chitosan chains modified with acetyl, butanoyl, or heptanoysl moieties, as well as the diffusion of drugs doxorubicin and gemcitabine through the resulting networks.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: January 4, 2021
2020 journal article
Anatomy of a selectively coassembled beta-sheet peptide nanofiber
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117(9), 4710–4717.
author keywords: coassembly; peptides; fibril; beta-barrel; coarse-grained simulation
MeSH headings : Amyloid / chemistry; Computer Simulation; Nanofibers / chemistry; Polymerization; Protein Conformation, beta-Strand; Protein Multimerization; Static Electricity
TL;DR:
This work reports a computational and experimental approach to characterize molecular-level organization of the established peptide pair, CATCH, and demonstrates that strictly alternating arrangements of β-strands predominate in coassembled CATCH structures, but deviations from perfect alternation occur.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 30, 2020
2020 journal article
Charge guides pathway selection in beta-sheet fibrillizing peptide co-assembly
COMMUNICATIONS CHEMISTRY, 3(1).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: December 21, 2020
2020 journal article
Clustering and Phase Separation in Mixtures of Dipolar and Active Particles in an External Field
LANGMUIR, 36(23), 6378–6387.
TL;DR:
Simulating mixtures of passive dipolar colloids and active soft spheres in an external magnetic field using Brownian dynamics in two dimensions finds that the external field allows the dipolar particles to form a percolated network more easily compared to when no external field is present.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: July 13, 2020
2020 journal article
Development of a coarse-grained lipid model, LIME 2.0, for DSPE using multistate iterative Boltzmann inversion and discontinuous molecular dynamics simulations
FLUID PHASE EQUILIBRIA, 521.
author keywords: Coarse-graining; Multi-state iterative Boltzmann inversion; Multiple square well; Discontinuous molecular dynamics; simulation; Lipid bilayer
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: September 7, 2020
2020 journal article
Dynamical self-assembly of dipolar active Brownian particles in two dimensions
SOFT MATTER, 16(9), 2208–2223.
TL;DR:
This work studies the dynamical self-assembly of active Brownian particles with dipole-dipole interactions, stemming from a permanent point dipole at the particle center, and provides arguments for the emergence of the flocking behavior, which is absent in the passive dipolar system.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: March 30, 2020
2020 article
Dynamical self-assembly of dipolar active Brownian particles in two dimensions (vol 16, pg 2208, 2020)
Liao, G.-J., Hall, C. K., & Klapp, S. H. L. (2020, July 21). SOFT MATTER, Vol. 16, pp. 6443–6443.
TL;DR:
This work has shown for the first time that the self-assembly of dipolar active Brownian particles in two dimensions by Guo-Jun Liao and colleagues can be controlled by a non-volatile substance.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 3, 2020
2020 journal article
In Silico Discovery and Validation of Neuropeptide-Y-Binding Peptides for Sensors
JOURNAL OF PHYSICAL CHEMISTRY B, 124(1), 61–68.
MeSH headings : Algorithms; Amino Acid Sequence; Biomarkers / metabolism; Humans; Kinetics; Molecular Dynamics Simulation; Neuropeptide Y / analysis; Neuropeptide Y / chemistry; Neuropeptide Y / metabolism; Peptides / chemistry; Peptides / metabolism; Protein Binding; Protein Structure, Secondary
TL;DR:
This study discovers and compares 12-mer peptides that bind to neuropeptide Y (NPY), a stress and human health biomarker, using independent and complimentary experi-mental and computational approaches, suggesting its utility for discovering peptide binders to a variety of biomarker targets.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: February 3, 2020
2020 journal article
Molecular complementarity and structural heterogeneity within co-assembled peptide beta-sheet nanofibers
NANOSCALE, 12(7), 4506–4518.
MeSH headings : Nanofibers / chemistry; Peptides / chemistry; Protein Conformation, beta-Strand; Spectroscopy, Fourier Transform Infrared
TL;DR:
Through a combination of solid-state NMR measurements and discontinuous molecular dynamics simulations, this work investigates the molecular organization of King-Webb peptide nanofibers and highlights structural disorder at the molecular level in a charge-complementary peptide system with implications on co-assembling peptide designs.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: May 26, 2020
2020 journal article
Novel peptide ligands for antibody purification provide superior clearance of host cell protein impurities
JOURNAL OF CHROMATOGRAPHY A, 1625.
author keywords: Peptide affinity ligands; Protein A; mAb purification; Affinity chromatography; Peptide design
MeSH headings : Amino Acid Sequence; Animals; Antibodies, Monoclonal / isolation & purification; Antibodies, Monoclonal / metabolism; CHO Cells; Chromatography, Affinity / methods; Cricetinae; Cricetulus; Immunoglobulin G / isolation & purification; Immunoglobulin G / metabolism; Ligands; Peptides / chemical synthesis; Peptides / chemistry; Peptides / metabolism; Protein Binding; Staphylococcal Protein A / chemistry; Staphylococcal Protein A / metabolism
TL;DR:
WQRHGI-WorkBeads resin was finally characterized by purification of a monoclonal antibody from a Chinese Hamster Ovary cell culture harvest, affording a remarkable HCP LRV of 2.7, and consistent product yield and purity over 100 chromatographic cycles.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 10, 2020
2019 journal article
Characterising the throat diameter of through-pores in network structures using a percolation criterion
MOLECULAR PHYSICS, 117(23-24), 3614–3622.
author keywords: Pore throat; percolation; computation; porous materials
TL;DR:
The ability to predict pore throat diameters in simulation could be useful for determining the size of molecules that can safely be administered by hydrogel drug delivery systems.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: September 3, 2019
2019 journal article
Differential Misfolding Properties of Glaucoma-Associated Olfactomedin Domains from Humans and Mice
BIOCHEMISTRY, 58(13), 1718–1727.
MeSH headings : Amyloid / chemistry; Amyloid / genetics; Animals; Crystallography, X-Ray; Cytoskeletal Proteins / chemistry; Cytoskeletal Proteins / genetics; Extracellular Matrix Proteins / chemistry; Eye Proteins / chemistry; Eye Proteins / genetics; Glaucoma / genetics; Glycoproteins / chemistry; Glycoproteins / genetics; Humans; Mice; Models, Molecular; Point Mutation; Protein Aggregates; Protein Conformation; Protein Domains; Protein Folding; Protein Stability
TL;DR:
Simulations and experiments support the interpretation that kinetics of mouse OLF are faster because of a decreased charge repulsion arising from more neutral surface electrostatics, which would alter the lifetime of putatively toxic protofibrillar intermediates.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 22, 2019
2019 journal article
Molecular insights into the surface-catalyzed secondary nucleation of amyloid-beta(40) (A beta(40)) by the peptide fragment A beta(16-22)
SCIENCE ADVANCES, 5(6).
MeSH headings : Amino Acid Motifs; Amyloid beta-Peptides / chemistry; Amyloid beta-Peptides / metabolism; Catalysis; Dimerization; Kinetics; Molecular Dynamics Simulation; Peptide Fragments / chemistry; Peptide Fragments / metabolism; Protein Structure, Tertiary; Surface Properties
TL;DR:
Analysis of the co-aggregation of Aβ40 and Aβ16–22, two widely studied peptide fragments implicated in Alzheimer’s disease, reveals a structural mechanism of surface-catalyzed nucleation in Aβ amyloid formation that may facilitate development of surfaces designed to enhance or suppress secondary nucleation and hence to control the rates and products of fibril assembly.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: July 22, 2019
2019 article
Peter Cummings - a pillar in the field of statistical mechanics and molecular simulation FOREWORD
MOLECULAR PHYSICS, Vol. 117, pp. 3479–3483.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 27, 2020
2019 journal article
Tailoring the Chemical Modification of Chitosan Hydrogels to Fine-Tune the Release of a Synergistic Combination of Chemotherapeutics
BIOMACROMOLECULES, 20(8), 3126–3141.
MeSH headings : Antineoplastic Combined Chemotherapy Protocols / chemistry; Antineoplastic Combined Chemotherapy Protocols / pharmacology; Breast Neoplasms / drug therapy; Chitosan / chemistry; Deoxycytidine / administration & dosage; Deoxycytidine / analogs & derivatives; Doxorubicin / administration & dosage; Drug Carriers / chemistry; Drug Liberation; Drug Synergism; Female; Humans; Hydrogels / chemistry; Polymers / chemistry; Gemcitabine
TL;DR:
A computational toolbox that models the migration of a drug pair through a hydrated network of polysaccharide chains modified with hydrophobic moieties is developed and the potential of this model in guiding the design of chemotherapeutic hydrogels to combat cancer is demonstrated.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: September 3, 2019
2019 journal article
Thermodynamic phase diagram of amyloid-β (16–22) peptide
Proceedings of the National Academy of Sciences, 116(6), 2091–2096.
author keywords: phase diagram; solubility; amyloid; protein aggregation; coarse-grained simulation
MeSH headings : Amyloid / chemistry; Amyloid / metabolism; Amyloid / ultrastructure; Amyloid beta-Peptides / chemistry; Amyloid beta-Peptides / metabolism; Peptide Fragments; Protein Aggregates; Protein Binding; Protein Conformation; Protein Multimerization; Solubility; Thermodynamics
TL;DR:
The results reveal that the only thermodynamically stable phases are the solution phase and the macroscopic fibrillar phase, and that there also exists a hierarchy of metastable phases.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: February 18, 2019
2018 journal article
Advancing Peptide-Based Biorecognition Elements for Biosensors Using in-Silico Evolution
ACS SENSORS, 3(5), 1024–1031.
author keywords: troponin I; biorecognition elements; biosensor; phage displayed peptides; LSPR; computational modeling
MeSH headings : Amino Acid Sequence; Biomarkers / analysis; Biosensing Techniques / methods; Circular Dichroism; Computer Simulation; Dielectric Spectroscopy; Humans; Immunoassay; Limit of Detection; Microscopy, Electron, Scanning; Peptides / chemistry; Reproducibility of Results; Surface Plasmon Resonance; Troponin I / chemistry
TL;DR:
An in-silico approach to evolve higher sensitivity peptide-based BREs for the detection of cardiac event marker protein troponin I from a previously identified BRE as the parental affinity peptide is described.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2018 journal article
Computational Study of DNA-Cross-Linked Hydrogel Formation for Drug Delivery Applications
MACROMOLECULES, 51(23), 9758–9768.
TL;DR:
It is shown that the precursors with large molecular weight and many arms are advantageous in forming a three-dimensional percolated network, which slows the movement of molecules inside the pores.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: January 7, 2019
2018 journal article
Development of a simple coarse-grained DNA model for analysis of oligonucleotide complex formation
MOLECULAR SIMULATION, 44(12), 1004–1015.
author keywords: DNA; hybridisation; coarse-grained molecular dynamics; FRET; DNA hydrogels
TL;DR:
A coarse-grained nucleotide model is developed for the purpose of simulating large-scale aptamer-based hydrogel network formation in future research and is found to be a good predictor of the oligonucleotide’s hybridised state for both duplexes and triplexes.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2018 journal article
Fibrillation of A-Beta Peptides in Presence of Phenolic Inhibitors: Coarse-Grained Simulations
Biophysical Journal, 114(3), 431a.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Sources: Crossref, NC State University Libraries
Added: March 13, 2020
2018 journal article
Phase diagrams of mixtures of dipolar rods and discs
SOFT MATTER, 14(38), 7894–7905.
TL;DR:
Insight is given into the general assembly pathway of binary mixtures, and how complex aggregates can be created by varying the mixture composition, strength of interaction between the two components, and the temperature.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: November 12, 2018
2018 journal article
Seeding and cross-seeding fibrillation of N-terminal prion protein peptides PrP(120-144)
Protein Science, 27(7), 1304–1313.
author keywords: coarse-grained molecular dynamics; cross-seeding aggregation; prion protein fragments; amyloid formation; fibril elongation
MeSH headings : Amyloid / chemistry; Animals; Arvicolinae; Circular Dichroism; Humans; Hydrophobic and Hydrophilic Interactions; Kinetics; Mesocricetus; Models, Molecular; Molecular Dynamics Simulation; Peptide Fragments / chemistry; Prion Proteins / chemistry; Protein Structure, Secondary
TL;DR:
Light is shed on the molecular mechanism of seed‐templating aggregation of prion protein fragments underlying the sequence‐dependent transmission barrier in prion diseases.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
15. Life on Land
(OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2018 journal article
Selectivity of Glycine for Facets on Gold Nanoparticles
JOURNAL OF PHYSICAL CHEMISTRY B, 122(13), 3491–3499.
MeSH headings : Glycine / chemistry; Gold / chemistry; Metal Nanoparticles / chemistry; Models, Molecular
TL;DR:
It is suggested that nanoparticle size and shape can be engineered to control the preferred adsorption location of molecules, especially the shift of the selectivity as the nanoparticle diameter changes.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2018 journal article
Simulations and Experiments Delineate Amyloid Fibrilization by Peptides Derived from Glaucoma-Associated Myocilin
JOURNAL OF PHYSICAL CHEMISTRY B, 122(22), 5845–5850.
MeSH headings : Amino Acid Sequence; Amyloid / metabolism; Cytoskeletal Proteins / chemistry; Cytoskeletal Proteins / metabolism; Eye Proteins / chemistry; Eye Proteins / metabolism; Glaucoma, Open-Angle / metabolism; Glaucoma, Open-Angle / pathology; Glycoproteins / chemistry; Glycoproteins / metabolism; Humans; Molecular Dynamics Simulation; Nuclear Magnetic Resonance, Biomolecular; Peptides / chemistry; Peptides / metabolism; Protein Aggregates / physiology; Protein Conformation, beta-Strand
TL;DR:
DMD/PRIME20 simulations provide a viable method to predict peptide aggregation propensities and aggregate structure/order which cannot be accessed by bioinformatics or readily attained experimentally.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Aggregation of A beta(17-36) in the Presence of Naturally Occurring Phenolic Inhibitors Using Coarse-Grained Simulations
JOURNAL OF MOLECULAR BIOLOGY, 429(24), 3893–3908.
author keywords: discontinuous molecular dynamics; protein aggregation; polyphenol; amyloid beta; inhibitory mechanism
MeSH headings : Amyloid beta-Peptides / chemistry; Anti-Inflammatory Agents, Non-Steroidal / pharmacology; Antioxidants / pharmacology; Benzaldehydes / pharmacology; Catechin / analogs & derivatives; Catechin / pharmacology; Curcumin / pharmacology; Hydrophobic and Hydrophilic Interactions; Molecular Dynamics Simulation; Protein Aggregates / drug effects; Resveratrol; Stilbenes / pharmacology
TL;DR:
D discontinuous molecular dynamics combined with the PRIME20 force field and a newly built inhibitor model are performed to examine the effect of vanillin, resveratrol, curcumin, and epigallocatechin-3-gallate (EGCG) on the aggregation of Aβ(17-36) peptides, providing molecular-level insights into how polyphenols inhibit Aβ fibril formation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Aggregation of amphipathic peptides at an aqueous-organic interface using coarse-grained simulations
MOLECULAR SIMULATION, 43(17), 1448–1458.
author keywords: Amphipathic; monolayer; simulation; interface; aggregation
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Allosteric effects of gold nanoparticles on human serum albumin
NANOSCALE, 9(1), 380–390.
MeSH headings : Binding Sites; Gold / chemistry; Humans; Metal Nanoparticles / chemistry; Molecular Dynamics Simulation; Protein Binding; Protein Structure, Secondary; Serum Albumin; Serum Albumin, Human / chemistry
TL;DR:
It is confirmed that nanoparticles could allosterically affect the ability of albumin to bind fatty acids, thyroxin and metals and suggested that allosteric effects must be considered when designing and deploying nanoparticles in medical and biological applications that depend on protein-nanoparticle interactions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Amyloid Beta Aggregation in the Presence of Naturally-Derived Inhibitors
Biophysical Journal, 112(3), 365a.
TL;DR:
Simulations provide molecule-level insights into the mechanisms by which small molecules inhibit Aβ aggregation and show that the relative ability to inhibit A β(17-36) fibrillation is EGCG > resveratrol > curcumin > vanillin, consistent with experimental findings on full length Aβ(1-42) aggregation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: March 13, 2020
2017 journal article
Extended Concerted Rotation Technique Enhances the Sampling Efficiency of the Computational Peptide-Design Algorithm
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(11), 5709–5720.
MeSH headings : Algorithms; Molecular Dynamics Simulation; Peptides / chemistry
TL;DR:
Three of the evolved peptides, viz.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Formation of limit-periodic structures by quadrupole particles confined to a triangular lattice
PHYSICAL REVIEW E, 95(1).
TL;DR:
The findings on the formation of the limit-periodic structure elucidate features relevant to the experimental creation of such a structure, which is expected to have interesting vibrational and electromagnetic modes.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
N-terminal prion protein peptides (PrP(120–144)) form parallel in-register β-sheets via multiple nucleation-dependent pathways.
Journal of Biological Chemistry, 292(50), 20655–20655.
TL;DR:
Light is shed on the amyloid core structures underlying prion strains and how I138M, I139M, and S143N affect prion protein aggregation kinetics.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: March 13, 2020
2017 journal article
Nanoparticle-induced assembly of hydrophobically modified chitosan
MOLECULAR SIMULATION, 43(9), 664–674.
author keywords: Chitosan; polymer; self-assembly; nanoparticle; simulation
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Navigating in foldonia: Using accelerated molecular dynamics to explore stability, unfolding and self-healing of the beta-solenoid structure formed by a silk-like polypeptide
PLOS COMPUTATIONAL BIOLOGY, 13(3).
MeSH headings : Models, Chemical; Molecular Dynamics Simulation; Peptides / chemistry; Protein Conformation; Protein Domains; Protein Folding; Protein Unfolding; Silk / chemistry; Silk / ultrastructure
TL;DR:
This study shows that a molecule in a stack of two β roll molecules unfolds in a step-wise fashion mainly from the C terminal, and the bottom template is found to play an important role in stabilizing the β roll structure of the molecule on top by strengthening the hydrogen bonds in the layer that it contacts.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Predicting the Fluid-Phase Behavior of Aqueous Solutions of ELP (VPGVG) Sequences Using SAFT-VR
Langmuir, 33(42), 11733–11745.
TL;DR:
The statistical associating fluid theory for potentials of variable range (SAFT-VR) is used to predict the fluid phase behavior of elastin-like polypeptide (ELP) sequences in aqueous solution with special focus on the loci of lower critical solution temperatures (LCSTs).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
2017 journal article
Preface to the Tribute to Keith E. Gubbins, Pioneer in the Theory of Liquids Special Issue
Langmuir, 33(42), 11095–11101.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
2017 journal article
Simulation study on the structural properties of colloidal particles with offset dipoles
SOFT MATTER, 13(17), 3134–3146.
TL;DR:
Results from quasi-2D Monte Carlo simulations of systems of colloidal particles with offset transversely-oriented extended dipole-like charge distributions interacting via an intermediate-ranged Yukawa potential are described, finding that the effective cooling rate in these simulations has an impact on the structures formed.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
The Impact of Colloidal Surface-Anchoring on the Smectic A Phase
LANGMUIR, 33(9), 2222–2234.
TL;DR:
Monte Carlo simulations are performed to investigate the perturbations of orientational and positional order in a smectic A phase caused by a spherical colloid and model the host phase via an interaction potential that reproduces characteristic features of phase behavior, structure, dynamics, and elasticity.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 chapter
A Discontinuous Potential Model for Protein–Protein Interactions
In Foundations of Molecular Modeling and Simulation (pp. 1–20).
author keywords: Coarse-grained model; Protein-protein interactions; Discontinuous molecular dynamics; Square-well potential; Osmotic second virial coefficient
TL;DR:
A two-bead-per-residue model is developed that enables us to account for protein-protein interactions in a multi-protein system using discontinuous molecular dynamics simulations and investigates the performance of several bond-building strategies.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2016 journal article
A novel model for smectic liquid crystals: Elastic anisotropy and response to a steady-state flow
JOURNAL OF CHEMICAL PHYSICS, 145(16).
TL;DR:
The Frank elastic constants K1, K2, and K3 for the respective splay, twist, and bend deformations of the director field n̂ are no longer equal and exhibit a temperature dependence observed experimentally for cyanobiphenyls.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Adding energy minimization strategy to peptide-design algorithm enables better search for RNA-binding peptides: Redesigned N peptide binds boxB RNA
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37(27), 2423–2435.
author keywords: peptide-design algorithm; N peptide-boxB RNA; RNA-binding peptide; RNA tethering; energy minimization strategy
MeSH headings : Algorithms; Molecular Dynamics Simulation; Peptide Library; Peptides / chemistry; RNA, Viral / chemistry; RNA-Binding Proteins / chemistry
TL;DR:
Simulation results demonstrated that the evolved peptides are better at binding to boxB RNA than the λ N peptide, and sequence searches using the old and new algorithm confirm that the new algorithm is more effective at finding good RNA‐binding peptides than the old algorithm.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Binding Preferences of Amino Acids for Gold Nanoparticles: A Molecular Simulation Study
LANGMUIR, 32(31), 7888–7896.
MeSH headings : Amino Acids / chemistry; Gold / chemistry; Metal Nanoparticles / chemistry; Models, Chemical
TL;DR:
The binding preference of 19 natural amino acids for three gold nanoparticles with diameters of 1.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Capillary Bridging as a Tool for Assembling Discrete Clusters of Patchy Particles
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138(45), 14948–14953.
Contributors: B. Bharti n, D. Rutkowski n, K. Han n, A. Kumar n, n & O. Velev n
TL;DR:
This study demonstrates the ability of capillary bridging as a versatile tool to assemble thermoresponsive clusters and aggregates and can be extended further to assemble particles with nonspherical shapes and complex surface chemistries enabling the formation of sophisticated colloidal molecules.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2016 journal article
Development of a Coarse-Grained Model of Chitosan for Predicting Solution Behavior
JOURNAL OF PHYSICAL CHEMISTRY B, 120(29), 7253–7264.
TL;DR:
A new coarse-grained (CG) model of chitosan has been developed for predicting solution behavior as a function of degree of acetylation (DA), giving insight into how the monomer sequence affects self-assembly and the frequency of interaction between different pairs of monomers.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Dock 'n roll: folding of a silk-inspired polypeptide into an amyloid-like beta solenoid
SOFT MATTER, 12(16), 3721–3729.
MeSH headings : Amino Acid Motifs; Amyloid beta-Peptides / chemistry; Animals; Humans; Hydrogen Bonding; Nuclear Magnetic Resonance, Biomolecular; Protein Folding; Silk / chemistry
TL;DR:
Ground state analysis as well as atomic-level molecular dynamics simulations are performed, both on single molecules and on two-molecule stacks of the silk-inspired sequence (GAGAGAGQ)10, to decide whether the hydrophobic core or the Hydrophobic shell configuration is the most stable one.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Effect of Monomer Sequence and Degree of Acetylation on the Self-Assembly and Porosity of Chitosan Networks in Solution
MACROMOLECULES, 49(14), 5281–5290.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 article
Fifty years of liquid state physics Preface
Ciach, A., Hall, C. K., Kahl, G., & Lomba, E. (2016, October 19). JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 28.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 article
George Stell (1933-2014) Obituary
Ciach, A., Hall, C., Kahl, G., & Lomba, E. (2016, October 19). JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 28.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Introducing folding stability into the score function for computational design of RNA-binding peptides boosts the probability of success
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 84(5), 700–711.
author keywords: peptide design; search algorithm; atomistic molecular dynamics simulation; tRNA(UUU)(Lys3); binding affinity and specificity
MeSH headings : Algorithms; Computational Biology / methods; Drug Design; Humans; Molecular Dynamics Simulation; Peptides / chemistry; Peptides / metabolism; Protein Binding; Protein Folding; Protein Stability; RNA, Transfer, Lys / chemistry; RNA, Transfer, Lys / metabolism; RNA-Binding Proteins / chemistry; RNA-Binding Proteins / metabolism; Thermodynamics
TL;DR:
Simulation results demonstrated that setting an intermediate value of λ achieves a good balance between optimizing the peptide's binding ability and stabilizing its folded conformation during the sequence evolution process, and hence leads to optimal binding to the target ASLLys3.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
LCST Behavior is Manifested in a Single Molecule: Elastin-Like polypeptide (VPGVG)n
BIOMACROMOLECULES, 17(1), 111–118.
Contributors: n , Y. Yingling n , N. Li n & B. Zhao n
MeSH headings : Cold Temperature; Elastin / chemistry; Hydrogen Bonding; Oligopeptides / chemistry; Peptides / chemistry; Pharmaceutical Solutions / chemistry; Transition Temperature; Water / chemistry
TL;DR:
Simulation of the physical origin of the lower critical solution temperature (LCST) behavior of elastin-like polypeptides (ELPs) finds evidence for properties changes associated with LCST behavior in a single molecule by performing long atomic-level molecular dynamics simulation on the ELP sequences for four different length peptides over a wide range of temperatures.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2016 journal article
Multidirectional colloidal assembly in concurrent electric and magnetic fields
SOFT MATTER, 12(37), 7747–7758.
Contributors: B. Bharti n, F. Kogler*, n , S. Klapp * & O. Velev n
TL;DR:
This novel methodology of introducing and interpreting double-dipolar particle interactions may assist in the assembly of colloidal coatings, dynamically reconfigurable particle networks, and bidirectional active structures.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2016 journal article
N-terminal Prion Protein Peptides (PrP(120-144)) Form Parallel In-register beta-Sheets via Multiple Nucleation-dependent Pathways
JOURNAL OF BIOLOGICAL CHEMISTRY, 291(42), 22093–22105.
author keywords: fibril; kinetics; prion disease; protein aggregation; thermodynamics; amino acid substitution; amyloid core; discontinuous molecular dynamics
MeSH headings : Amyloid / chemistry; Animals; Arvicolinae; Cricetinae; Humans; Mesocricetus; PrPC Proteins / chemistry; Protein Aggregates; Protein Structure, Secondary
TL;DR:
Light is shed on the amyloid core structures underlying prion strains and how I138M, I139M, and S143N affect prion protein aggregation kinetics.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Protein adsorption on nanoparticles: model development using computer simulation
JOURNAL OF PHYSICS-CONDENSED MATTER, 28(41).
author keywords: protein corona; discontinuous molecular dynamics simulation; adsorption model
MeSH headings : Adsorption; Computer Simulation; Kinetics; Nanoparticles; Proteins / chemistry
TL;DR:
The adsorption of proteins on nanoparticles results in the formation of the protein corona, the composition of which determines how nanoparticles influence their biological surroundings and is sought to better understand corona formation by developing models that describe protein adsorptive behaviour using computer simulation results as data.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Simulation study of the ability of a computationally-designed peptide to recognize target tRNA(Lys3) and other decoy tRNAs
PROTEIN SCIENCE, 25(12), 2243–2255.
author keywords: binding uniqueness; target tRNA(Lys3) UUU; binding of RNA and peptide; molecular recognition mechanism
MeSH headings : Humans; Molecular Dynamics Simulation; Peptides / chemistry; RNA, Transfer, Lys / chemistry; Thermodynamics
TL;DR:
Results indicated that Pept10 recognizes and binds to the target ASLLys3 through residues W3 and R7 which interact with the nucleotides mcm5s2U34, U35, and ms2t6A37 via the interchain VDW energy.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
The effect of charge separation on the phase behavior of dipolar colloidal rods
SOFT MATTER, 12(22), 4932–4943.
Contributors: D. Rutkowski n, O. Velev n , S. Klapp * & n
TL;DR:
This work has simulated a system of dipolar colloidal rods at fixed aspect ratio using discontinuous molecular dynamics (DMD) to investigate how the charge separation of an embedded dipole affects the types of assemblies that occur.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2015 journal article
Designing Peptide Sequences in Flexible Chain Conformations to Bind RNA: A Search Algorithm Combining Monte Carlo, Self-Consistent Mean Field and Concerted Rotation Techniques
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11(2), 740–752.
MeSH headings : Algorithms; Amino Acid Sequence; Anti-HIV Agents / chemical synthesis; Anti-HIV Agents / chemistry; Binding Sites; Humans; Molecular Dynamics Simulation; Monte Carlo Method; Peptides / chemical synthesis; Peptides / chemistry; Protein Conformation; RNA / chemistry; RNA, Transfer / chemistry; Rotation; Thermodynamics
TL;DR:
A search algorithm combining Monte Carlo, self-consistent mean field, and concerted rotation techniques was developed to discover peptide sequences that are reasonable HIV drug candidates due to their exceptional binding to human tRNAUUU(Lys3), the primer of HIV replication.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2015 journal article
Effects of Hydrophobic Macromolecular Crowders on Amyloid beta (16-22) Aggregation
BIOPHYSICAL JOURNAL, 109(1), 124–134.
MeSH headings : Amyloid beta-Peptides / chemistry; Computer Simulation; Hydrophobic and Hydrophilic Interactions; Models, Chemical; Molecular Dynamics Simulation; Peptide Fragments / chemistry; Protein Multimerization; Protein Structure, Secondary
TL;DR:
Strong hydrophobic crowders alter the secondary structure of the Aβ (16-22) monomers, bending them into a shape that is incapable of forming ordered β-sheets or fibrils, qualitatively agree with previous theoretical and experimental work.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
15. Life on Land
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2015 journal article
Generic model for tunable colloidal aggregation in multidirectional fields
SOFT MATTER, 11(37), 7356–7366.
Contributors: F. Kogler*, O. Velev n , n & S. Klapp *
TL;DR:
A model which allows continuous change in the particle interactions from point-dipole-like to patchy-like (with four patches) is proposed, and it is shown that the non-equilibrium aggregation occurring at low densities and temperatures transforms from conventional diffusion-limited cluster aggregation (DLCA) to slippery DLCA involving rotating bonds.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2015 journal article
Modeling nanoparticle wrapping or translocation in bilayer membranes
NANOSCALE, 7(34), 14505–14514.
MeSH headings : 1,2-Dipalmitoylphosphatidylcholine / chemistry; Hydrophobic and Hydrophilic Interactions; Lipid Bilayers / chemistry; Molecular Dynamics Simulation; Nanoparticles / chemistry
TL;DR:
By combining LIME, an intermediate resolution, implicit solvent model for phospholipids, with discontinuous molecular dynamics (DMD), this work is able to simulate the wrapping or embedding of nanoparticles by 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) bilayer membranes.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2015 journal article
Molecular recognition mechanism of peptide chain bound to the tRNA(Lys3) anticodon loop in silico
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 33(1), 14–27.
author keywords: molecular recognition; binding free energy; atomistic molecular dynamics simulation; binding affinity and specificity; peptide and tRNA(Lys3)
MeSH headings : Algorithms; Amino Acid Sequence; Amino Acids / chemistry; Amino Acids / metabolism; Anticodon / chemistry; Anticodon / genetics; Anticodon / metabolism; Computer Simulation; Humans; Models, Molecular; Molecular Sequence Data; Nucleic Acid Conformation; Peptides / chemistry; Peptides / metabolism; Phenylalanine / chemistry; Phenylalanine / metabolism; Protein Binding; Protein Folding; Protein Structure, Secondary; Protein Structure, Tertiary; RNA, Transfer, Lys / chemistry; RNA, Transfer, Lys / metabolism; Static Electricity; Thermodynamics
TL;DR:
The metastable folded peptide was found to bind to hASLLys3 much easier than the stable Folded peptide in the binding simulations, and an energetic analysis reveals that the VDW energy favors the binding, whereas the ELE + EGB energies disfavor the binding.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2015 journal article
Phase Separation Behavior of Mixed Lipid Systems at Neutral and Low pH: Coarse-Grained Simulations with DMD/LIME
LANGMUIR, 31(3), 1086–1094.
MeSH headings : Hydrogen-Ion Concentration; Kinetics; Lipid Bilayers / chemistry; Molecular Dynamics Simulation; Phosphatidylcholines / chemistry; Phosphoserine / chemistry; Temperature; Thermodynamics
TL;DR:
These are the first molecular-level simulations of the phase separation in mixed lipid bilayers induced by a change in pH, and consistent with experimental findings of Sofou and co-workers.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2015 journal article
Proteinlike Copolymers as Encapsulating Agents for Small-Molecule Solutes
LANGMUIR, 31(11), 3518–3526.
MeSH headings : Hydrophobic and Hydrophilic Interactions; Molecular Dynamics Simulation; Polymers / chemistry; Solutions / chemistry; Solvents / chemistry
TL;DR:
The utilization of proteinlike copolymers (PLCs) as encapsulating agents for small-molecule solutes is described and a single-chain PLC encapsulates solute successfully by collapsing the macromolecule to a well-defined globular conformation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2015 journal article
Simulation Study of Hydrophobically Modified Chitosan as an Oil Dispersant Additive
JOURNAL OF PHYSICAL CHEMISTRY B, 119(23), 6979–6990.
TL;DR:
A parametric analysis reveals that the most important factor in determining the ability of HMCs to prevent oil aggregation is the interaction between the HMC's modification chains and the oil molecules, even when using short modification chains.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2015 journal article
Structural Conversion of A beta(17-42) Peptides from Disordered Oligomers to U-Shape Protofilaments via Multiple Kinetic Pathways
PLOS COMPUTATIONAL BIOLOGY, 11(5).
MeSH headings : Algorithms; Alzheimer Disease / metabolism; Amyloid beta-Peptides / chemistry; Computational Biology / methods; Computer Simulation; Humans; Hydrophobic and Hydrophilic Interactions; Kinetics; Molecular Dynamics Simulation; Peptide Fragments / chemistry; Protein Folding; Protein Structure, Secondary; Protein Structure, Tertiary; Software; Temperature
TL;DR:
The approach presented here offers a simple molecular-level framework to describe protein aggregation in general and to visualize the kinetic evolution of a putative toxic element in Alzheimer’s disease in particular.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
Amino Acid Signature Enables Proteins to Recognize Modified tRNA
Biochemistry, 53(7), 1125–1133.
MeSH headings : Algorithms; Amino Acid Sequence; Amino Acids / metabolism; Humans; Models, Molecular; Monte Carlo Method; RNA, Transfer, Lys / chemistry; RNA, Transfer, Lys / metabolism; Substrate Specificity; gag Gene Products, Human Immunodeficiency Virus / metabolism
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018
2014 journal article
Disclination lines at homogeneous and heterogeneous colloids immersed in a chiral liquid crystal
SOFT MATTER, 10(30), 5489–5502.
TL;DR:
This work performs Monte Carlo simulations in the isothermal-isobaric ensemble to study defect topologies formed in a cholesteric liquid crystal due to the presence of a spherical colloidal particle and presents a simple geometrical argument capable of describing the complex three-dimensional topology of disclination lines evolving near the surface of the colloid.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
Effects of Macromolecular Crowding on Amyloid Beta (16-22) Aggregation Using Coarse-Grained Simulations
JOURNAL OF PHYSICAL CHEMISTRY B, 118(47), 13513–13526.
MeSH headings : Amyloid / chemistry; Amyloid beta-Peptides / chemistry; Kinetics; Molecular Dynamics Simulation; Peptide Fragments / chemistry; Protein Multimerization
TL;DR:
To examine the effect of crowding on protein aggregation, discontinuous molecular dynamics simulations combined with an intermediate resolution protein model, PRIME20, were applied to a peptide/crowder system, showing that both crowder volume fraction and crowder diameter have a large impact on fibril and oligomer formation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
Gelation and Cross-Linking in Multifunctional Thiol and Multifunctional Acrylate Systems Involving an in Situ Comonomer Catalyst
MACROMOLECULES, 47(2), 821–829.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
Impact of sequence on the molecular assembly of short amyloid peptides
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 82(7), 1469–1483.
author keywords: short amyloid peptides; protein aggregation; PRIME20; coarse-grained model; discontinuous molecular dynamics
MeSH headings : Amino Acid Sequence; Amyloid / chemistry; Amyloid / metabolism; Amyloid beta-Peptides / chemistry; Amyloid beta-Peptides / metabolism; Molecular Dynamics Simulation; Protein Conformation
TL;DR:
Analysis of the simulation kinetics and energetics reveals why MV GGVV forms fibrils and GGVVIA does not, and why adding I and A to MVGGVVIA reduces fibrillization and enhances amorphous aggregation into oligomeric structures.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
Molecular Description of the LCST Behavior of an Elastin-Like Polypeptide
BIOMACROMOLECULES, 15(10), 3522–3530.
Contributors: N. Li n, F. Quiroz *, * , A. Chilkoti * & Y. Yingling*
MeSH headings : Cold Temperature; Elastin / chemistry; Hydrophobic and Hydrophilic Interactions; Oligopeptides / chemistry; Peptides / chemistry; Protein Structure, Secondary; Solutions / chemistry; Solvents / chemistry; Transition Temperature; Water / chemistry
TL;DR:
The results lead to propose that the LCST phase behavior of poly(VPGVG)18 is a collective phenomenon that originates from the correlated gradual changes in single polypeptide structure and the abrupt change in properties of hydration water around the peptide and is a result of a competition between peptide- peptide and peptides-water interactions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2014 chapter
Properties of DNA
In Handbook of Nanomaterials Properties (pp. 1125–1157).
author keywords: DNA; Deoxyribonucleic acid; Properties; Structural DNA nanotechnology; Self-assembly
TL;DR:
To fully comprehend the design rules and application potential of DNA-based materials, it is critical for researchers to understand the characteristic properties of DNA itself; thus, delineating these underlying properties is the purpose of this chapter.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
2014 journal article
The design of a peptide sequence to inhibit HIV replication: a search algorithm combining Monte Carlo and self-consistent mean field techniques
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 32(10), 1523–1536.
author keywords: protein design; Monte Carlo technique; self-consistent mean field theory; search algorithm; binding affinity and specificity
MeSH headings : Algorithms; Amino Acid Sequence; Anticodon; Computational Biology / methods; Drug Design; HIV-1 / drug effects; Humans; Molecular Sequence Data; Monte Carlo Method; Peptides / pharmacology; Protein Structure, Secondary; Protein Structure, Tertiary; Thermodynamics; Virus Replication / drug effects; Water
TL;DR:
A search algorithm combining Monte Carlo (MC) and self-consistent mean field techniques to evolve a peptide sequence that has good binding capability to the anticodon stem and loop of human lysine tRNA species, tRNALys3, with the ultimate purpose of breaking the replication cycle of human immunodeficiency virus-1.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
Wrapping of nanoparticles by membranes
ADVANCES IN COLLOID AND INTERFACE SCIENCE, 208, 214–224.
author keywords: Nanoparticles; Membranes; Bending energy
MeSH headings : Adhesiveness; Algorithms; Animals; Biophysical Phenomena; Biophysics / methods; Biophysics / trends; Cell Membrane / chemistry; Elasticity; Energy Transfer; Humans; Lipid Bilayers / chemistry; Models, Biological; Nanoparticles / chemistry; Surface Properties
TL;DR:
Recent results from theory and simulations indicate that the interplay of bending and adhesion during wrapping is strongly affected by the interaction range of the particle-membrane adhesion potential, by the shape of the nanoparticles, and by shape changes of membrane vesicles during wrapping.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 journal article
Effect of Protein-like Copolymers Composition on the Phase Separation Dynamics of a Polymer Blend: A Monte Carlo Simulation
MACROMOLECULES, 46(10), 4207–4214.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 journal article
Molecular Dynamics Simulations of DPPC Bilayers Using "LIME", a New Coarse-Grained Model
JOURNAL OF PHYSICAL CHEMISTRY B, 117(17), 5019–5030.
MeSH headings : 1,2-Dipalmitoylphosphatidylcholine / chemistry; Lipid Bilayers / chemistry; Molecular Dynamics Simulation; Monte Carlo Method; Temperature; Thermodynamics; Water / chemistry
TL;DR:
A new intermediate resolution model for phospholipids, LIME, designed for use with discontinuous molecular dynamics (DMD) simulations is presented, which quantitatively reproduces the main structural properties that are observed experimentally.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 journal article
Nanoconfinement-Induced Structures in Chiral Liquid Crystals
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14(9), 17584–17607.
author keywords: liquid crystal; chirality; cholesteric and blue phases; confinement; Monte Carlo simulation
MeSH headings : Liquid Crystals / chemistry; Monte Carlo Method; Stereoisomerism
TL;DR:
This work employs Monte Carlo simulations in a specialized isothermal-isobaric and in the grand canonical ensemble to study structure formation in chiral liquid crystals as a function of molecular chirality, and sees a third structure, which may be thought of as a hybrid, exhibiting mixed features of a cholesteric and a blue phase.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 journal article
Two-dimensional colloidal networks induced by a uni-axial external field
SOFT MATTER, 9(8), 2518–2524.
Contributors: H. Schmidle*, S. Jäger*, n , O. Velev n & S. Klapp *
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2012 journal article
Determining the Polydispersity in Chemical Composition and Monomer Sequence Distribution in Random Copolymers Prepared by Postpolymerization Modification of Homopolymers
ACS MACRO LETTERS, 1(9), 1128–1133.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Fibrillization Propensity for Short Designed Hexapeptides Predicted by Computer Simulation
JOURNAL OF MOLECULAR BIOLOGY, 416(4), 598–609.
author keywords: fibrils; fibrillization propensity; fibril stability; coarse-grained model; discontinuous molecular dynamics
MeSH headings : Alzheimer Disease / metabolism; Amyloid / chemistry; Humans; Molecular Dynamics Simulation; Oligopeptides / chemistry; Polymerization; Prion Diseases / metabolism; Protein Stability; Temperature
TL;DR:
The results suggest that the fibrillization temperature (temperature above which fibrils cease to form) is a measure of fibril stability and that by rank ordering the fibillization temperatures of various sequences, PRIME20/DMD simulations could be used to ascertain their relative fibrillsization propensities.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Influence of temperature on formation of perfect tau fragment fibrils using PRIME20/DMD simulations
PROTEIN SCIENCE, 21(10), 1514–1527.
author keywords: amyloid tau-fragment; protein aggregation; steric-zipper interface; coarse-grained model; discontinuous molecular dynamics
MeSH headings : Amino Acids / chemistry; Amino Acids / metabolism; Amyloid / chemistry; Amyloid / metabolism; Computational Biology; Humans; Hydrogen Bonding; Molecular Dynamics Simulation; Peptide Fragments / chemistry; Peptide Fragments / metabolism; Protein Conformation; Temperature; tau Proteins / chemistry; tau Proteins / metabolism
TL;DR:
Which factors are most important in determining whether or not a peptide system forms perfect coherent fibrillar structures are ascertained, suggesting that the diverse fibril morphologies generally observed in vitro depend more on environmental conditions than has heretofore been appreciated.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
15. Life on Land
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Phase diagram of two-dimensional systems of dipole-like colloids
SOFT MATTER, 8(5), 1521–1531.
Contributors: H. Schmidle*, n , O. Velev n & S. Klapp *
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2012 journal article
Structural transitions and oligomerization along polyalanine fibril formation pathways from computer simulations
Proteins, 80(6), 1582–1597.
MeSH headings : Amyloid / chemistry; Amyloid / metabolism; Molecular Dynamics Simulation; Peptides / chemistry; Peptides / metabolism; Protein Conformation; Temperature
TL;DR:
The results of a computer simulation study of the aggregation kinetics of a large system of model peptides with particular focus on the formation of intermediates are presented, showing the rearrangement of amorphous aggregates into beta sheets is a critical and necessary step in the fibrillar formation pathway.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2011 journal article
Computer simulation study of amyloid fibril formation by palindromic sequences in prion peptides
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 79(7), 2132–2145.
author keywords: computer simulation; peptide; aggregation; coarse-grained model
MeSH headings : Amino Acid Sequence; Amyloid / chemistry; Amyloid / metabolism; Animals; Cricetinae; Inverted Repeat Sequences; Kinetics; Mesocricetus; Mice; Molecular Dynamics Simulation; Peptide Fragments / chemistry; Peptide Fragments / metabolism; Prions / chemistry; Prions / metabolism; Temperature
TL;DR:
The degree of order in the fibrillar structure stems in part from the types of kinetic events leading up to its formation, with AGAAAAGA forming less amorphous structures early in the simulation than VAGAAAAGAV and the ability to form fibrils increases as the chain length and the length of the stretch of hydrophobic residues increase.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Effect of copolymer compatibilizer sequence on the dynamics of phase separation of immiscible binary homopolymer blends
SOFT MATTER, 7(22), 10620–10630.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Encapsulation Efficiency and Micellar Structure of Solute-Carrying Block Copolymer Nanoparticles
MACROMOLECULES, 44(13), 5443–5451.
TL;DR:
As conditions become more conducive to micelle formation, a stronger energy barrier to solute insertion forms which in turn decreases the encapsulation efficiency of the system, explaining the results in the context of a model of drug insertion into micelles formulated by Kumar and Prud'homme.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Phase Separation Dynamics for a Polymer Blend Compatibilized by Protein-like Copolymers: A Monte Carlo Simulation
MACROMOLECULES, 44(20), 8284–8293.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Spontaneous Formation of Twisted A beta(16-22) Fibrils in Large-Scale Molecular-Dynamics Simulations
BIOPHYSICAL JOURNAL, 101(10), 2493–2501.
MeSH headings : Amino Acids / metabolism; Amyloid beta-Peptides / chemistry; Hydrophobic and Hydrophilic Interactions; Kinetics; Molecular Dynamics Simulation; Protein Conformation; Scattering, Small Angle; Temperature; Time Factors; X-Ray Diffraction
TL;DR:
The full kinetics of the spontaneous formation of fibrils by 48 Aβ(16-22) peptides are traced, following the trajectories in molecular detail from an initial random configuration to a final configuration of twisted protofilaments with cross-β-structure using an implicit-solvent, intermediate-resolution protein model, PRIME20.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Bicontinuous gels formed by self-assembly of dipolar colloid particles
SOFT MATTER, 6(3), 480–484.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2010 journal article
Controlling comonomer distribution in random copolymers by chemical coloring of surface-tethered homopolymers: An insight from discontinuous molecular dynamics simulation
Langmuir, 26(11), 8810–8820.
TL;DR:
It is demonstrated that the comonomer distribution in the A(1-x)B(x) RCPs depends on the interplay among (1) the length and the grafting density of the A-based homopolymer anchors, (2) the solubility of the parent homopolymers, and (3) thesolubilityof the B coloring units.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2010 journal article
Extending the PRIME model for protein aggregation to all 20 amino acids
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 78(14), 2950–2960.
author keywords: knowledge-based potentials; protein aggregation; coarse grained; models; protein force field
MeSH headings : Algorithms; Computer Simulation; Humans; Hydrogen Bonding; Hydrophobic and Hydrophilic Interactions; Models, Molecular; Protein Conformation; Protein Multimerization; Proteins / chemistry; Proteins / metabolism; Software
TL;DR:
PRIME, an intermediate‐resolution protein model previously used in simulations of the aggregation of polyalanine and polyglutamine, is extended to the description of the geometry and energetics of peptides containing all 20 amino acid residues, called PRIME 20.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
10. Reduced Inequalities
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Protein-Like Copolymers (PLCs) as Compatibilizers for Homopolymer Blends
Macromolecules, 43(11), 5149–5157.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018
2010 journal article
Self-assembly in binary mixtures of dipolar colloids: Molecular dynamics simulations
JOURNAL OF CHEMICAL PHYSICS, 133(6).
author keywords: colloids; crystallisation; gels; molecular dynamics method; phase diagrams; self-assembly
MeSH headings : Anisotropy; Colloids / chemistry; Models, Chemical; Molecular Dynamics Simulation; Nanostructures; Particle Size; Phase Transition; Surface Properties
TL;DR:
Two novel aspects of the results are the appearance of a bicontinuous gel consisting of two interpenetrating networks--one formed by chains of particles with high dipole moment and the other formed by chained particles with low dipole moments, and cocrystals of large and small dipolar colloid particles.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2010 journal article
Simulation of Mechanically-Assembled Monolayers In Poor Solvent Using Discontinuous Molecular Dynamics
MACROMOLECULES, 43(6), 3072–3080.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Simulation of Micelle Formation in the Presence of Solutes
LANGMUIR, 26(19), 15135–15141.
MeSH headings : Micelles; Molecular Dynamics Simulation
TL;DR:
The effect of system density, copolymer mole fraction, and hydrophobic interaction betweenCopolymer head and solute on the encapsulation efficiency and phase behavior of the system is detailed.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Design of copolymers with tunable randomness using discontinuous molecular dynamics simulation
Macromolecules, 42(22), 9063–9071.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2008 journal article
Phase diagram for stimulus-responsive materials containing dipolar colloidal particles
PHYSICAL REVIEW E, 77(3).
Contributors: A. Goyal n, n & O. Velev n
TL;DR:
The self-assembly, structure, crystallization and/or gelation of systems of colloid particles with permanent dipole moments immersed in a high-dielectric solvent are explored, and the very low volume fraction gel phases and the well-ordered crystal phases are promising for advanced materials applications.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2008 journal article
Simulation of mechanically assembled monolayers and polymers in good solvent using discontinuous molecular dynamics
MACROMOLECULES, 41(17), 6573–6581.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Solid-liquid phase behavior of ternary mixtures
AICHE JOURNAL, 54(7), 1886–1894.
author keywords: solid-liquid equilibria; ternary phase diagrams classical resolution
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Thermodynamic and kinetic origins of Alzheimer's and related diseases: a chemical engineer's perspective
AICHE JOURNAL, 54(8), 1956–1962.
author keywords: Alzheimer's disease; amyloid
TL;DR:
Current thinking on the scientific underpinnings for this phenomenon, and her computational efforts to contribute to the authors' knowledge of how and why proteins assemble into fibrils are described.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Computer simulation study of probe-target hybridization in model DNA microarrays: Effect of probe surface density and target concentration
JOURNAL OF CHEMICAL PHYSICS, 127(14).
MeSH headings : Binding Sites; Biosensing Techniques / methods; Computer Simulation; DNA Probes; Monte Carlo Method; Nucleic Acid Conformation; Nucleic Acid Hybridization; Oligonucleotide Array Sequence Analysis / methods; Probability; Sensitivity and Specificity; Thermodynamics
TL;DR:
The results suggest that the sensitivity and specificity can be maximized by using probes 130-180 nucleotides long at a surface density in the range of 7 x 10 (-5)- 3 x 10(-4) probe molecules per nm(2).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Effects of chain length on the aggregation of model polyglutamine peptides: Molecular dynamics simulations
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 66(1), 96–109.
author keywords: protein aggregation; polyglutamine; amyloid; molecular dynamics; intermediate resolution model
MeSH headings : Computer Simulation; Dimerization; Hydrogen Bonding; Hydrophobic and Hydrophilic Interactions; Models, Molecular; Peptides / chemistry; Peptides / metabolism; Protein Folding; Temperature
TL;DR:
The finding that the stability of the ordered aggregates increases as the peptide chain length increases may help to explain the experimentally observed relation between polyglutamine tract length and aggregation in vitro and disease progression in vivo.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 chapter
Modeling Protein Aggregate Assembly and Structure
In Y. Xu, D. Xu, & J. Liang (Eds.), Computational Methods for Protein Structure Prediction and Modeling (Basic Characterization, pp. 279–317).
Ed(s): Y. Xu *, D. Xu & J. Liang
Sources: Crossref, NC State University Libraries
Added: June 8, 2019
2007 journal article
Obtaining concentration profiles from computer simulation structure factors
MACROMOLECULES, 40(8), 2629–2632.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 chapter
Simulations of Protein Aggregation
In Misbehaving Proteins (pp. 47–77).
UN Sustainable Development Goal Categories
10. Reduced Inequalities
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
2007 journal article
Solid-liquid phase equilibria for mixtures containing diatomic Lennard-Jones molecules
Fluid Phase Equilibria, 262(1-2), 1–13.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2007 journal article
Theoretical Study of Kinetics of Hybridization in DNA Microarrays
Physical Review E, 76, 011915.
Source: NC State University Libraries
Added: June 8, 2019
2007 journal article
Theoretical study of kinetics of zipping phenomena in biomimetic polymers
PHYSICAL REVIEW E, 76(1).
MeSH headings : Biomimetic Materials / chemistry; Computer Simulation; Kinetics; Models, Chemical; Models, Molecular; Molecular Conformation; Polymers / chemistry
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 article
Commentary on: "Assembly of a tetrameric alpha-helical bundle: Computer simulations on an intermediate-resolution protein model" [Proteins 2001;44 : 376-391]
Marchut, A. J., Smith, A. V., & Hall, C. K. (2006, May 15). PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, Vol. 63, pp. 709–710.
MeSH headings : Amino Acids / chemistry; Computer Simulation; Energy Transfer; Hydrogen Bonding; Models, Biological; Models, Molecular; Peptides / chemistry; Polymers / chemistry; Protein Folding; Protein Structure, Secondary
TL;DR:
The work of Smith and Hall found two errors in the computer code used to generate results that led to an underestimation of the frequency of amorphous aggregation of the peptides relative to folding into the native states, and an explanation of the effects that the computational errors had on the self-assembly of the model peptides.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 article
Computational approaches to fibril structure and formation
AMYLOID, PRIONS, AND OTHER PROTEIN AGGREGATES, PT B, Vol. 412, pp. 338–365.
MeSH headings : Amyloid / chemistry; Computational Biology / methods; Computer Simulation; Humans; Models, Chemical; Models, Molecular; Protein Conformation; Protein Structure, Secondary
TL;DR:
Two computational approaches used to investigate fibril formation and structure are described: intermediate-resolution discontinuous Molecular dynamics simulations and atomistic molecular dynamics simulations, which provide a useful molecular-level picture of fibrils structure and formation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Computer Simulation Study of Molecular Recognition in Model DNA Microarrays
Biophysical Journal, 91(6), 2227–2236.
MeSH headings : Computer Simulation; DNA, Single-Stranded / chemistry; Kinetics; Models, Chemical; Monte Carlo Method; Nucleic Acid Hybridization; Oligonucleotide Array Sequence Analysis / methods; Sensitivity and Specificity; Thermodynamics
TL;DR:
This work uses lattice Monte Carlo simulations to study the thermodynamics and kinetics of hybridization of single-stranded target genes in solution with complementary probe DNA molecules immobilized on a microarray surface and observes that probes 12-16 segments gave the highest specificity and sensitivity.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018
2006 journal article
Side-chain interactions determine amyloid formation by model polyglutamine peptides in molecular dynamics simulations
BIOPHYSICAL JOURNAL, 90(12), 4574–4584.
MeSH headings : Amino Acid Sequence; Amyloid / chemical synthesis; Computer Simulation; Dimerization; Models, Chemical; Models, Molecular; Molecular Sequence Data; Motion; Multiprotein Complexes / chemistry; Peptides / chemistry; Protein Conformation; Protein Structure, Tertiary; Structure-Activity Relationship
TL;DR:
In these simulations, the spontaneous formation of aggregates and annular structures that are made up of beta-sheets starting from random configurations of random coils are observed, interesting because tubular protofibrils were recently found in experiments on polyglutamine aggregation and because of Perutz's prediction that polyglUTamine would form water-filled nanotubes.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 review
Spontaneous fibril formation by polyalanines; Discontinuous molecular dynamics simulations
[Review of ]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128(6), 1890–1901.
MeSH headings : Amyloid / chemistry; Computer Simulation; Hydrophobic and Hydrophilic Interactions; Kinetics; Models, Molecular; Peptides / chemistry; Protein Structure, Secondary; Temperature; Thermodynamics
TL;DR:
This work investigates the formation of fibrils by performing discontinuous molecular dynamics simulations on systems containing 12 to 96 model Ac-KA(14)K-NH(2) peptides using the newly developed PRIME model, which finds that, at a low concentration, random-coil peptides assemble into alpha-helices at low temperatures.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Spontaneous formation of annular structures observed in molecular dynamics simulations of polyglutamine peptides
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 30(3), 215–218.
author keywords: protein aggregation; polyglutamine; molecular dynamics
MeSH headings : Brain Diseases / etiology; Computer Simulation; Humans; Huntington Disease / etiology; Models, Molecular; Nanotubes; Peptides / chemistry; Protein Conformation; Protein Structure, Secondary
TL;DR:
These results are interesting not only because of the recent discovery of tubular protofibrils in experiments on aggregation of mutant huntingtin fragments containing expanded polyglutamine tracts but also because Perutz predicted that polyglUTamine forms water filled nanotubes.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Vapor-liquid phase equilibria for mixtures containing diatomic Lennard-Jones molecules
FLUID PHASE EQUILIBRIA, 241(1-2), 175–185.
author keywords: vapor-liquid phase equilibria; Gibbs-Duhem integration; Lennard-Jones potential; Henry's constant
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Adsorption of comb copolymers on weakly attractive solid surfaces
JOURNAL OF CHEMICAL PHYSICS, 123(6).
TL;DR:
The simple models of comb copolymers with short side chains used here show properties similar to those of associating polymers and of globular proteins in aqueous solutions, and can be used as a first approximation to investigate the mechanism of adsorption of proteins onto hydrophobic surfaces.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Computer simulation of block copolymer/nanoparticle composites
MACROMOLECULES, 38(7), 3007–3016.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Computer simulation study of pattern transfer in AB diblock copolymer film adsorbed on a heterogeneous surface
JOURNAL OF CHEMICAL PHYSICS, 123(12).
MeSH headings : Adsorption; Chemistry, Physical / methods; Computer Simulation; Models, Statistical; Molecular Conformation; Monte Carlo Method; Polymers / chemistry; Surface Properties
TL;DR:
This work investigates how a pattern imposed in a copolymer film at a certain distance from the surface propagates through the film onto an adsorbing heterogeneous surface and explains why a certain pattern size is transferred to the surface with higher fidelity than the others.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Designing pattern-recognition surfaces for selective adsorption of copolymer sequences using lattice Monte Carlo simulation
PHYSICAL REVIEW LETTERS, 94(7).
MeSH headings : Adsorption; Biocompatible Materials / chemistry; Computer Simulation; Models, Chemical; Molecular Conformation; Monte Carlo Method; Polymers / chemistry; Surface Properties
TL;DR:
A simulation method to design surfaces for recognizing specific monomer sequences in copolymers and finding an optimal surface pattern that can recognize and selectively adsorb the sequence in the copolymer is described.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Kinetics of fibril formation by polyalanine peptides
JOURNAL OF BIOLOGICAL CHEMISTRY, 280(10), 9074–9082.
MeSH headings : Amyloid / chemistry; Amyloid / ultrastructure; Computer Simulation; Models, Molecular; Peptides; Protein Conformation
TL;DR:
It is found that fibril formation for polyalanines incorporate features that are characteristic of three models, the templated assembly, nucleated polymerization, and nucleated conformational conversion models, but that none of them gave a completely satisfactory description of the simulation kinetics.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Parametric studies of interaction strengths in polymer/CO2 systems: Discontinuous molecular dynamics Simulations
LANGMUIR, 21(16), 7579–7587.
TL;DR:
The simulation results on surfactants in hard-sphere solvents show that it is necessary to account for the interactions experienced by both the head and tail blocks in order to capture the essential features of surfactant/supercritical CO2 systems.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
Proceedings of the Tenth International Conference on Properties and Phase Equilibria for Product and Process Design - Preface
Hall, C. K. (2005, February). FLUID PHASE EQUILIBRIA, Vol. 228, pp. 3–3.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
The dynamics of single chains within a model polymer melt
The Journal of Chemical Physics, 122(11), 114902.
TL;DR:
The dynamic properties are displayed for a single chain exhibiting anomalous relaxation- memory-release behavior, supporting the idea that the relaxation-memory- release behavior is a single-chain property.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
2004 journal article
Assembly and kinetic folding pathways of a tetrameric beta-sheet complex: Molecular dynamics simulations on simplified off-lattice protein models
BIOPHYSICAL JOURNAL, 86(1), 31–49.
MeSH headings : Binding Sites; Computer Simulation; Dimerization; Kinetics; Macromolecular Substances; Models, Chemical; Models, Molecular; Motion; Protein Binding; Protein Folding; Protein Structure, Secondary; Proteins / chemistry
TL;DR:
Simulation of the assembly and folding kinetics of a tetrameric beta-sheet complex that contains four identical four-stranded antiparallel beta- sheet peptides indicates that intermediate eta values are most appropriate for modeling fibril formation and small etavalues are mostappropriate for modeling the formation of amorphous aggregates.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Box length search algorithm for molecular simulation of systems containing periodic structures
JOURNAL OF CHEMICAL PHYSICS, 120(4), 2049–2055.
TL;DR:
A box length search algorithm to efficiently find the appropriate box dimensions for constant-volume molecular simulation of periodic structures that converges at least two orders of magnitude more quickly than the variable box length Monte Carlo method.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Effect of pressure on the complete phase behavior of binary mixtures
AICHE JOURNAL, 50(1), 215–225.
author keywords: simulation; molecular; phase equilibrium; computer simulations (MC and MD)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Effect of the solid phase on the global phase behavior of Lennard-Jones mixtures
AICHE JOURNAL, 50(8), 1948–1960.
author keywords: phase diagram; Lennard-Jones mixtures; Gibbs-Duhem integration; critical temperature; equation of state
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Lattice Monte Carlo simulations of phase separation and micellization in supercritical CO2/surfactant systems: Effect of CO2 density
LANGMUIR, 20(2), 514–523.
TL;DR:
The predicted phase diagram is in qualitative agreement with experimental phase diagrams for nonionic surfactants in carbon dioxide, and shows that the micelles are spherical and that the extension of the mousellar core increases with increasing micellar size.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Molecular dynamics simulations of spontaneous fibril formation by random-coil peptides
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 101(46), 16180–16185.
author keywords: amyloid; protein aggregation
MeSH headings : Amyloid / chemistry; Biophysical Phenomena; Biophysics; Humans; In Vitro Techniques; Models, Molecular; Multiprotein Complexes; Peptides / chemistry; Thermodynamics
TL;DR:
Systems containing 12-96 model polyalanine peptides form fibrils at temperatures greater than a critical temperature that decreases with peptide concentration and exceeds the peptide's folding temperature, consistent with experimental findings.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Molecular simulation of binary vapour-liquid equilibria with components differing largely in volatility
MOLECULAR PHYSICS, 102(3), 301–317.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
P1-265 Fibril formation simulations using discontinuous molecular dynamics
Neurobiology of Aging, 25, S171.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: January 5, 2021
2004 journal article
Phase behavior in model homopolymer/CO2 and surfactant/CO2 systems: Discontinuous molecular dynamics simulations
LANGMUIR, 20(20), 8559–8568.
TL;DR:
The phase behavior of a surfactant/scCO2 system can be directly related to the solubilities of the corresponding homopolymers that serve as the head and tail blocks for the surfactants.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Phase diagrams describing fibrillization by polyalanine peptides
BIOPHYSICAL JOURNAL, 87(6), 4122–4134.
MeSH headings : Amyloid / chemistry; Binding Sites; Computer Simulation; Dimerization; Models, Chemical; Models, Molecular; Multiprotein Complexes / chemistry; Peptides / chemistry; Phase Transition; Protein Binding; Protein Conformation; Temperature
TL;DR:
The thermodynamics of fibril formation is examined using the newly-developed off-lattice intermediate-resolution protein model, PRIME, which is simple enough to allow the treatment of large multichain systems while maintaining a fairly realistic description of protein dynamics when used in conjunction with constant-temperature discontinuous molecular dynamics.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Solvent effects on the conformational transition of a model polyalanine peptide
Protein Science, 13(11), 2909–2924.
author keywords: polyalanine; alpha-beta transition; secondary structures; solvent conditions; discontinuous molecular dynamics
MeSH headings : Hydrogen Bonding / drug effects; Models, Molecular; Peptides / chemistry; Protein Structure, Secondary / drug effects; Solvents / pharmacology; Temperature
TL;DR:
A study of the folding of a single polyalanine‐based peptide is investigated by combining discontinuous molecular dynamics simulation with the newly developed off‐lattice intermediate‐resolution protein model, setting the stage for a study of polyalanines aggregation in a forthcoming paper.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2004 journal article
Thermodynamics and stability of a beta-sheet complex: Molecular dynamics simulations on simplified off-lattice protein models
PROTEIN SCIENCE, 13(1), 40–53.
author keywords: fibril; amyloid; discontinuous molecular dynamics; Go-type potential; beta-sheet complex; bias gap; intermolecular contact parameter
MeSH headings : Computer Simulation; Kinetics; Models, Molecular; Models, Statistical; Protein Folding; Protein Structure, Secondary; Proteins / chemistry; Software; Temperature; Thermodynamics
TL;DR:
A complex set of thermodynamic transitions for the β‐sheet complex is revealed that shows there are three distinct oligomer (partially ordered, ordered, and highly ordered β‐ sheet complex) states and four noninteracting monomers phases.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Dynamic phase transitions in thin ferromagnetic films
PHYSICAL REVIEW B, 67(9).
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Effects of composition and matrix polarity on network development in organogels of poly(ethylene glycol) and dibenzylidene sorbitol
LANGMUIR, 19(15), 6004–6013.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Exchange anisotropy and the dynamic phase transition in thin ferromagnetic Heisenberg films
PHYSICAL REVIEW E, 68(4).
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo simulation and multicomponent solution model
MOLECULAR SIMULATION, 29(2), 139–157.
author keywords: lattice model of supercritical solvent-surfactant systems; multicomponent solution model; spherical micelles; thermodynamics
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Global phase diagram for monomer/dimer mixtures
FLUID PHASE EQUILIBRIA, 204(1), 85–106.
author keywords: equation of state; global phase diagram; phase equilibria
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Nanofibrillar networks in poly(ethyl methacrylate) and its silica nanocomposites
JOURNAL OF PHYSICAL CHEMISTRY B, 107(42), 11633–11642.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Physical organogels composed of amphiphilic block copolymers and 1,3 : 2,4-dibenzylidene-D-sorbitol
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 267(2), 509–518.
MeSH headings : Carbohydrate Conformation; Gels / chemical synthesis; Gels / chemistry; Hydrogen Bonding; Polyethylene Glycols / chemistry; Polymers / chemistry; Pressure; Propylene Glycols / chemistry; Sorbitol / analogs & derivatives; Sorbitol / chemistry; Surface Properties; Temperature
TL;DR:
Dynamic rheological measurements reveal that the resultant gels are thermoreversible, exhibiting a maximum in the elastic modulus (G') at temperatures near the gel dissolution and formation temperatures.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
The molecular structure and intermolecular interactions of 1,3: 2,4-dibenzylidene-D-sorbitol
Molecular Physics, 101(19), 3017–3027.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2003 journal article
The molecular structure and intermolecular interactions of 1,3:2,4-dibenzylidene-D-sorbitol
Molecular Physics, 101(19), 3017–3027.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: September 6, 2020
2002 journal article
Computer simulation of copolymer phase behavior
JOURNAL OF CHEMICAL PHYSICS, 117(22), 10329–10338.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Effect of rate of chemical or thermal renaturation on refolding and aggregation of a simple lattice protein
BIOTECHNOLOGY AND BIOENGINEERING, 80(7), 823–834.
author keywords: protein folding; protein aggregation; renaturation; Monte Carlo; computer simulation
MeSH headings : Computer Simulation; Macromolecular Substances; Models, Chemical; Models, Molecular; Monte Carlo Method; Protein Conformation; Protein Folding; Protein Renaturation; Proteins / chemistry; Sensitivity and Specificity; Temperature
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Entanglement relaxation and release in hard chain fluids during molecular dynamics simulations
MACROMOLECULES, 35(15), 6005–6019.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 article
Equilibria between solid, liquid, and vapor phases in binary Lennard-Jones mixtures
Lamm, M. H., & Hall, C. K. (2002, March 30). FLUID PHASE EQUILIBRIA, Vol. 194, pp. 197–206.
author keywords: molecular simulation; phase equilibria; solid-fluid equilibria; Lennard-Jones potential
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Folding thermodynamics of model four-strand antiparallel beta-sheet proteins
BIOPHYSICAL JOURNAL, 82(2), 646–659.
MeSH headings : Biophysical Phenomena; Biophysics; Models, Statistical; Models, Theoretical; Protein Conformation; Protein Denaturation; Protein Folding; Protein Structure, Secondary; Temperature; Thermodynamics
TL;DR:
The thermodynamic properties for three different types of off-lattice four-Strand antiparallel beta-strand protein models interacting via a hybrid Go-type potential have been investigated and exhibit a complex set of protein transitions, consistent with those observed in experimental studies on real proteins.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations
Fluid Phase Equilibria, 194(2002 Mar 30), 233–247.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2002 journal article
Molecular Self-Organization and Gelation of Dibenzylidene Sorbital: An Overview
Recent Research Developments in Materials Science, 3, 93.
Source: NC State University Libraries
Added: June 8, 2019
2002 article
Phase behavior of PVAC-PTAN block copolymer in supercritical carbon dioxide using SAFT
Colina, C. M., Hall, C. K., & Gubbins, K. E. (2002, March 30). FLUID PHASE EQUILIBRIA, Vol. 194, pp. 553–565.
author keywords: copolymer; cloud curves; critical micellar concentration; model; equation of state; SAFT
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Protein folding pathways and kinetics: Molecular dynamics simulations of beta-strand motifs
BIOPHYSICAL JOURNAL, 83(2), 819–835.
MeSH headings : Amino Acid Motifs; Biophysical Phenomena; Biophysics; Kinetics; Models, Molecular; Models, Statistical; Protein Binding; Protein Folding; Protein Structure, Secondary; Protein Structure, Tertiary; Proteins / chemistry; Software; Temperature
TL;DR:
The folding pathways and the kinetic properties for three different types of off-lattice four-strand antiparallel beta-strands protein models interacting via a hybrid Go-type potential have been investigated using discontinuous molecular dynamics simulations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations
JOURNAL OF CHEMICAL PHYSICS, 116(3), 1171–1184.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
The effect of position along the chain on the dynamic properties of hard chain segments
JOURNAL OF CHEMICAL PHYSICS, 117(2), 944–957.
UN Sustainable Development Goal Categories
16. Peace, Justice and Strong Institutions
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Assembly of a tetrameric α-Helical bundle: Computer simulations on an intermediate-resolution protein model
Proteins: Structure, Function, and Genetics, 44(3), 376–391.
author keywords: discontinuous molecular dynamics; protein folding; protein misfolding
MeSH headings : Amino Acids / chemistry; Computer Simulation; Energy Transfer; Hydrogen Bonding; Models, Molecular; Peptides / chemistry; Polymers / chemistry; Protein Folding; Protein Structure, Secondary
TL;DR:
The ease with which DMD simulations yield reasonable estimates of folded structures demonstrates the power of the intermediate‐resolution model developed for this work and the DMD algorithm and suggests that simulations of very long times and of multiprotein systems may be possible with this model.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2001 conference paper
Complete Phase Diagrams for Binary Mixtures Via Gibbs Duhem Integration
In P. T. Cummings & P. R. Westmoreland (Eds.), Foundations of Molecular Modeling and Simulation: proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (p. 195). New York: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmoreland
Event: First International Conference on Molecular Modeling and Simulation at Keystone, Colorado on July 23-28, 2000
Source: NC State University Libraries
Added: January 9, 2021
2001 journal article
Molecular simulation of complete phase diagrams for binary mixtures
AICHE JOURNAL, 47(7), 1664–1675.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 article
Monte Carlo simulations of complete phase diagrams for binary Lennard-Jones mixtures
Lamm, M. H., & Hall, C. K. (2001, June 5). FLUID PHASE EQUILIBRIA, Vol. 182, pp. 37–46.
author keywords: molecular simulation; liquid-liquid equilibria; solid-fluid equilibria; Lennard-Jones
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Propane and propylene sorption in solid polymer electrolytes based on poly(ethylene oxide) and silver salts
JOURNAL OF MEMBRANE SCIENCE, 182(1-2), 1–12.
author keywords: olefin/paraffin separation; solid polymer electrolyte; poly(ethylene oxide); facilitated transport
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Protein refolding versus aggregation: Computer simulations on an intermediate-resolution protein model
JOURNAL OF MOLECULAR BIOLOGY, 312(1), 187–202.
author keywords: discontinuous molecular dynamics; protein folding; protein misfolding; aggregation; four-helix bundle
MeSH headings : Amino Acid Sequence; Computer Simulation; Dimerization; Hydrogen Bonding; Models, Molecular; Molecular Sequence Data; Peptides / chemistry; Protein Conformation; Protein Folding
TL;DR:
Computer simulations are performed on a system of eight model peptide chains to study how the competition between protein refolding and aggregation affects the optimal conditions for refolding of four-helix bundles, suggesting that protein folding properties are strongly influenced by the presence of other proteins.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 review
alpha-helix formation: Discontinuous molecular dynamics on an intermediate-resolution protein model
[Review of ]. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 44(3), 344–360.
author keywords: helix-coil transition; computer simulation; four-bead protein model
MeSH headings : Alanine / chemistry; Computer Simulation; Energy Metabolism; Hydrogen Bonding; Models, Molecular; Peptides / chemistry; Protein Folding; Protein Structure, Secondary; Temperature
TL;DR:
The ability of the intermediate‐resolution model developed in this work to accurately mimic realistic peptide behavior is demonstrated, suggesting that simulations of very long times are possible with this model.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2000 journal article
Bridging the gap between homopolymer and protein models: A discontinuous molecular dynamics study
Journal of Chemical Physics, 113(20), 9331–9342.
TL;DR:
The results show that each protein model undergoes multiple thermodynamic transitions that roughly correlate with protein transitions during folding to the native state and suggest that, despite their simplicity when compared with all-atom protein models, the models presented here displa...
(via Semantic Scholar)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2000 journal article
Theory and simulation of the swelling of polymer gels
JOURNAL OF CHEMICAL PHYSICS, 113(1), 404–418.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 article
Computer simulation of the competition between protein folding and aggregation
Gupta, P., Hall, C. K., & Voegler, A. (1999, June). FLUID PHASE EQUILIBRIA, Vol. 158, pp. 87–93.
author keywords: protein folding; protein aggregation; folding pathways; folding intermediates; computer simulation
TL;DR:
It is found that there exists optimum levels of denaturant and protein concentration at which the refolding yield is highest, in agreement with some experimental observations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Fourier transform infrared spectroscopic characterization of olefin complexation by silver salts in solution
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 38(10), 4051–4059.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Grafted polymer tail loop mixtures differing in chain length
POLYMER, 40(18), 5207–5211.
author keywords: grafted polymer chains; brushes; polymer thin films
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Pressure-volume properties of endlinked hard-chain polymer networks
JOURNAL OF CHEMICAL PHYSICS, 110(15), 7556–7573.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Solid-liquid phase equilibrium for binary Lennard-Jones mixtures
JOURNAL OF CHEMICAL PHYSICS, 110(23), 11433–11444.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
The calorimetric criterion for a two-state process revisited
PROTEIN SCIENCE, 8(5), 1064–1074.
author keywords: calorimetric criterion; free-energy barrier; protein folding; simple models; two-state transition
MeSH headings : Calorimetry; Models, Molecular; Models, Statistical; Protein Folding; Temperature; Thermodynamics
TL;DR:
Although the calorimetric criterion is not a sufficient condition for a two‐state process, it is likely to continue to be of practical utility, particularly when its results are shown to be consistent with those from other experimental methods.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1998 journal article
Discontinuous molecular dynamics studies of end-linked polymer networks
MACROMOLECULES, 31(17), 5861–5879.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1998 journal article
Effect of denaturant and protein concentrations upon protein refolding and aggregation: A simple lattice model
PROTEIN SCIENCE, 7(12), 2642–2652.
author keywords: computer simulation; folding intermediates; folding pathways; protein aggregation; protein folding
MeSH headings : Models, Chemical; Models, Molecular; Monte Carlo Method; Protein Denaturation; Protein Folding; Proteins / chemistry
TL;DR:
The aggregation reaction dominates over the folding reaction at high protein concentration and low denaturant concentration, resulting in low refolding yields at those conditions, however, optimum folding conditions exist at which the refolding yield is a maximum, in agreement with some experimental observations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1998 journal article
Generalized Flory equations of state for copolymers modeled as square-well chain fluids
JOURNAL OF CHEMICAL PHYSICS, 108(17), 7478–7492.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1998 journal article
Mixtures of polymer tails and loops grafted to an impenetrable interface
POLYMER, 39(25), 6339–6346.
author keywords: bond-fluctuation model; grafted polymers; brushes
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1998 chapter
Self Diffusion Coefficients and Atomic Mean-Squared Displacements in Entangled Hard Chain Fluids
In Numerical Methods for Polymeric Systems (pp. 203–215).
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
1997 journal article
Chemical potential gradient driven permeation of small molecules through polymeric media
The Journal of Chemical Physics, 107(24), 10714–10722.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018
1997 conference paper
Conformational and dynamic properties of polymer loops and their mixtures at an impenetrable interface
In D. Wirtz & T. C. Halsey (Eds.), Statistical mechanics in physics and biology: Symposium held December 2-5, 1996, Boston, Massachusetts, U.S.A, 1997 (Materials Research Society symposia proceedings) (Vol. 463, pp. 109–114).
Ed(s): . D. Wirtz & T. Halsey
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
1997 journal article
Effect of solvent conditions upon refolding pathways and intermediates for a simple lattice protein
BIOPOLYMERS, 42(4), 399–409.
author keywords: protein folding; folding pathways; folding intermediates; computer simulation; solvent effects
TL;DR:
Folding pathways and intermediates for a two‐dimensional lattice protein have been investigated via computer simulation at various denaturant concentrations and are observed to be cooperative in nature in that the chain does not start folding until a key fold in the middle section of the chain is formed correctly.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 review
Equilibrium thermodynamics of homopolymers and clusters: Molecular dynamics and Monte Carlo simulations of systems with square-well interactions
[Review of ]. JOURNAL OF CHEMICAL PHYSICS, 107(24), 10691–10708.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Fluids and fluid mixtures containing square-well diatomics: Equations of state and canonical molecular dynamics simulation
JOURNAL OF CHEMICAL PHYSICS, 107(10), 3930–3946.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Molecular dynamics for polymeric fluids using discontinuous potentials
JOURNAL OF COMPUTATIONAL PHYSICS, 134(1), 16–30.
TL;DR:
Optimization and efficiency techniques are summarized for performing discontinuous molecular dynamics on serial computers with direct application to polymer-like fluids and the combination of efficiency techniques permits multibillion time step simulations for relatively large systems on desktop workstations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Pressure-dependent photon correlation spectroscopic investigation of poly(propylene oxide) near the glass transition
MACROMOLECULES, 30(7), 2052–2057.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Sorption isotherms for spherical penetrants in facilitating polymeric media using Monte Carlo simulations
MOLECULAR PHYSICS, 92(1), 109–116.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1996 journal article
Binary hard chain mixtures. I. Generalized Flory equations of state
The Journal of Chemical Physics, 105(17), 7669–7682.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1996 journal article
Computer simulation study of the approximations associated with the generalized Flory theories
The Journal of Chemical Physics, 104(22), 9100–9110.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
1996 journal article
Corrections for analytical gas-permeation models for separation of binary gas mixtures using membrane modules
Journal of Membrane Science, 118(2), 289–294.
author keywords: fiber membranes; gas separation; membrane modeling
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1996 journal article
Equilibrium conformations and dynamic relaxation of double‐tethered chain molecules at an impenetrable interface
The Journal of Chemical Physics, 105(17), 7712–7722.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1996 journal article
Estimation of mutual diffusion coefficients in polymer/penetrant systems using nonequilibrium molecular dynamics simulations
The Journal of Chemical Physics, 105(4), 1621–1632.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1996 journal article
First-Order Disorder-to-Order Transition in an Isolated Homopolymer Model
Physical Review Letters, 77(13), 2822–2825.
TL;DR:
The thermodynamic behavior of an isolated freely jointed homonuclear square-well 64mer chain is studied by discontinuous molecular dynamics simulations and it is shown that there are three transitions that can be described as gas-liquid, liquid-solid, and solid-solid polymorphic transitions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1996 journal article
Generalized Flory equations of state for hard heteronuclear chain molecules
The Journal of Chemical Physics, 104(13), 5220–5233.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
1996 journal article
Modeling of phase separation in PEG–salt aqueous two-phase systems
AIChE Journal, 42(12), 3508–3522.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1996 journal article
Molecular dynamics study of entangled hard‐chain fluids
The Journal of Chemical Physics, 104(14), 5616–5637.
TL;DR:
The mean‐square displacement for the inner segments of the longest chains are consistent with predictions of the tube model, reproducing the three scaling regimes that are postulated to occur.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
1996 journal article
Reply to Comment on Molecular Dynamics Study of Entangled Hard Chain Fluids
Physical Review Letters, 76, 4449.
Source: NC State University Libraries
Added: June 8, 2019
1996 journal article
Solute Excluded Volume Effects on the Stability of Globular Proteins: A Statistical Thermodynamic Theory
Biopolymers, 38(2), 273–284.
Source: NC State University Libraries
Added: June 8, 2019
1996 journal article
The Effects of Salts on the Lower Consolute Boundary of a Nonionic Micellar Solution
Journal of Colloid and Interface Science, 184(2), 456–468.
author keywords: micelles; phase separation; salting-in; salting-out; intermicellar potential; cloud point temperature; lower consolute boundary
TL;DR:
The theoretical results indicate that excluded-volume forces resulting from the different sizes of the salt ions cannot alone account for the salting-in andsalting-out phenomena seen in aqueous nonionic micellar solutions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Computer simulation of protein refolding pathways and intermediates
AIChE Journal, 41(4), 985–990.
TL;DR:
Computer simulation studies of refolding pathways and the formation of intermediates for a simple, 2–D lattice protein model are presented and the sequence of the 20–bead model protein chain is chosen so that hydrophobic beads will reside in the protein interior in the native state.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
15. Life on Land
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Exact results for isolated sticky chains
Molecular Physics, 86(6), 1485–1492.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Fused hard‐sphere chain molecules: Comparison between Monte Carlo simulation for the bulk pressure and generalized Flory theories
The Journal of Chemical Physics, 102(15), 6212–6223.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Large-Scale Molecular Dynamics Study of Entangled Hard-Chain Fluids
Physical Review Letters, 75(7), 1316–1319.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Linear dependence on chain length for the thermodynamic properties of tangent hard-sphere chains
Molecular Physics, 86(5), 1157–1172.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Molecular dynamics study of transport coefficients for hard‐chain fluids
The Journal of Chemical Physics, 102(2), 1057–1073.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Phase instabilities in charged hard‐sphere mixtures. I. Binary mixtures of salt and hard spheres
The Journal of Chemical Physics, 103(18), 8098–8110.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Phase instabilities in charged hard‐sphere mixtures. II. Binary mixtures of salts
The Journal of Chemical Physics, 103(18), 8111–8123.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1995 journal article
Thermodynamic perturbation theory for fused hard‐sphere and hard‐disk chain fluids
The Journal of Chemical Physics, 103(7), 2688–2695.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1994 journal article
Application of a Modified Generalized Flory Dimer Theory to Normal Alkanes
Industrial & Engineering Chemistry Research, 33(5), 1290–1298.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1994 journal article
Generalized flory equation of state for hard chain—hard monomer mixtures of unequal segment diameter
Chemical Engineering Science, 49(17), 2793–2804.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1994 journal article
Monte Carlo Simulation of Off-Lattice Polymer Chains: Effective Pair Potentials in Dilute Solution
Macromolecules, 27(19), 5399–5412.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1994 journal article
Second Virial Coefficient Calculations for Square-Well Chain Molecules
Macromolecules, 27(10), 2744–2756.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1994 journal article
Second virial coefficients for chain molecules
Industrial & Engineering Chemistry Research, 33(1), 146–150.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1994 journal article
Structural properties of mixtures of highly asymmetrical electrolytes and uncharged particles using the hypernetted chain approximation
The Journal of Chemical Physics, 100(10), 7553–7566.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1993 journal article
Equations of state for square well chain fluids using the generalized flory approach
Fluid Phase Equilibria, 83, 313–322.
author keywords: THEORY; EQUATION OF STATE; CHAIN FLUIDS
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1993 journal article
On equations of state for hard chain fluids
Molecular Physics, 80(2), 469–477.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1992 journal article
Electrostatic effects on protein partitioning: simultaneous effect of pH and polymer molecular weight
Chemical Engineering Science, 47(1), 165–175.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1992 journal article
Experimental analysis of protein precipitation by polyethylene glycol and comparison with theory
Fluid Phase Equilibria, 78, 297–321.
TL;DR:
This paper presents an experimental analysis of the solubility of three globular proteins, bovine serum albumin, catalase and thyroglobulin in solutions containing polyethylene glycol (PEG), and finds that the effect of the ionic strength is diminished as the pH approaches the isoelectric point.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1992 journal article
Interaction between colloids in solutions containing dissolved polymer
Journal of Colloid and Interface Science, 151(1), 102–117.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1992 journal article
Local composition model for square-well chains using the generalized Flory dimer theory
The Journal of Physical Chemistry, 96(26), 11004–11009.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1992 journal article
Monte Carlo calculation of the osmotic second virial coefficient of off-lattice athermal polymers
Macromolecules, 25(15), 3979–3983.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1992 journal article
Monte Carlo simulations and integral equation theory for microscopic correlations in polymeric fluids
The Journal of Chemical Physics, 96(1), 797–807.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1992 journal article
Theory of precipitation of protein mixtures by nonionic polymer
AIChE Journal, 38(4), 573–591.
TL;DR:
A theory is developed to predict the solubility of protein mixtures in solutions containing nonionic polymer that predicts the larger protein is preferentially precipitated over the smaller one; the more concentrated protein is more likely to precipitate; and increasing the charge of a particular protein reduces its ability to precipitates.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Analysis of polymer molecular weight distributions in aqueous two-phase systems
Journal of Biotechnology, 20(2), 151–161.
author keywords: DEXTRAN POLYETHYLENEGLYCOL WATER SYSTEMS; MOLECULAR WEIGHT DISTRIBUTION
MeSH headings : Dextrans / chemistry; Molecular Weight; Polyethylene Glycols / chemistry; Solubility
TL;DR:
The partitioning of proteins and other biomaterials between two aqueous phases containing polyethyleneglycol and dextran is a strong function of the molecular weight of the two polymers.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Behavior of starlike polymers between walls
Macromolecules, 24(3), 709–713.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Diffusion in zeolites: effect of directional bias
Chemical Engineering Science, 46(9), 2359–2362.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Equations of state for star polymers
The Journal of Chemical Physics, 94(5), 3943–3948.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Generalized Flory equations of state for square‐well chains
The Journal of Chemical Physics, 95(11), 8494–8506.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Influence of polymer molecular weight and temperature on phase composition in aqueous two-phase systems
Fluid Phase Equilibria, 61(3), 243–262.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Integral equation theory for the adsorption of chain fluids in slitlike pores
The Journal of Chemical Physics, 95(5), 3749–3755.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Monte Carlo simulation of the equilibrium partitioning of chain fluids between a bulk and a pore
Molecular Physics, 73(3), 503–515.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Prediction of gas adsorption in 5a zeolites using Monte Carlo simulation
AIChE Journal, 37(5), 769–779.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Protein partitioning at the isoelectric point: Influence of polymer molecular weight and concentration and protein size
Biotechnology and Bioengineering, 38(9), 986–994.
author keywords: PROTEIN PARTITIONING; POLYETHYLENEGLYCOL DEXTRAN SYSTEMS; ISOELECTRIC POINT; POLYMER MOLECULAR WEIGHT
TL;DR:
The experiments suggest that protein partitioning at the isoelectric point in aqueous two‐phase systems is strongly related to the size of the proteins and polymers.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Simple models for interactions of linear polymers in dilute solutions
Macromolecules, 24(7), 1535–1548.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Square-well diatomics: Bulk equation of state, density profiles near walls, virial coefficients and coexistence properties
Molecular Physics, 72(3), 619–641.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1991 journal article
Square‐well chains: Bulk equation of state using perturbation theory and Monte Carlo simulations of the bulk pressure and of the density profiles near walls
The Journal of Chemical Physics, 95(3), 1999–2005.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
1991 journal article
Temperature Dependence of the Partition Coefficient of Proteins in Aqueous Two-Phase Systems
Bioseparations, 2(2), 115–128.
Source: NC State University Libraries
Added: June 8, 2019
1991 journal article
Theory and simulation of hard‐chain mixtures: Equations of state, mixing properties, and density profiles near hard walls
The Journal of Chemical Physics, 95(6), 4481–4501.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
A New Monte Carlo Simulation Technique for the Study of Epitaxial Crystal Growth
Molecular Simulation, 4(6), 361–369.
author keywords: Monte Carlo simulation; mismatched interfaces; crystal growth; two-dimensional systems
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Computer simulation studies of the growth of strained layers by molecular-beam epitaxy
Physical Review B, 42(5), 2914–2922.
TL;DR:
Ces nouvelles simulations sont plus economiques de ressources of l'ordinateur que la dynamique moleculaire au Monte Carlo de l'espace continu.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Efficient techniques for computer simulations of heteroepitaxial growth
Applied Physics Letters, 56(20), 1971–1973.
TL;DR:
A new discrete Monte Carlo technique suitable for simulations of the kinetics of heteroepitaxial crystal growth has been developed and tested on a 103 atom system and allows for realistic three‐dimensional studies of the Kinetics of both pseudomorphic and misfit growth modes and of the transformation between them.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Exact equations of state for one-dimensional chain fluids
Journal of Statistical Physics, 61(3-4), 803–842.
author keywords: CHAIN MOLECULE; EQUATION OF STATE; ONE DIMENSION; ISOTHERMAL; ISOBARIC ENSEMBLE
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Interfacial tension of polyethyleneglycol-dextran-water systems: influence of temperature and polymer molecular weight
Journal of Biotechnology, 16(3-4), 279–296.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Local structure of fluids containing chain‐like molecules: Polymer reference interaction site model with a Yukawa closure
The Journal of Chemical Physics, 93(7), 5315–5321.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Molecular-dynamics simulation results for the pressure of hard-chain fluids
Molecular Physics, 71(3), 541–559.
UN Sustainable Development Goal Categories
10. Reduced Inequalities
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Monte-Carlo simulation of polymers confined between flat plates
Macromolecules, 23(6), 1865–1872.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Niobium hydride phase behavior studied using the cluster-variation method
Physical Review B, 42(10), 6590–6611.
TL;DR:
The study of the single-tetragonal-cell model shows that it is more accurate in comparison with a Monte Carlo model than more than the existing entropy approximations of Boureau, Richards, and MacGillivray, Soteros, and Hall, and using the TWC model it is possible to predict an {alpha-{alpha}{prime}-{beta} phase envelope that compares well with the Futran and Hall Monte Carlo calculation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Site–site correlations in short chain fluids
The Journal of Chemical Physics, 93(6), 4453–4461.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 journal article
Statistical-mechanical model of protein precipitation by nonionic polymer
AIChE Journal, 36(10), 1517–1528.
TL;DR:
It is found that theoretical predictions of the variation in protein solubility, both with the solution pH and the ionic strength, are in accordance with experimental observations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1990 chapter
Theoretical Treatment of Aqueous Two-Phase Extraction by Using Virial Expansions
In ACS Symposium Series (pp. 53–70).
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1989 journal article
A NEW EQUATION OF STATE FOR ATHERMAL CHAINS
JOURNAL OF CHEMICAL PHYSICS, 90(3), 1841–1855.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1989 journal article
Generalized flory theories for predicting properties of fluids containing long chain molecules
Fluid Phase Equilibria, 53, 151–158.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1989 journal article
Monte Carlo simulation of hard chain–hard sphere mixtures in slitlike pores
The Journal of Chemical Physics, 91(8), 4827–4837.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1989 journal article
Nuclear Spin Relaxation due to Hydrogen Diffusion in b.c.c. Metals*
Zeitschrift Für Physikalische Chemie, 164(Part_1), 859–864.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1989 journal article
Nuclear spin relaxation due to the translational diffusion of hydrogen in BCC metals
Journal of Physics: Condensed Matter, 1(49), 9919–9930.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1988 journal article
HIGH-DENSITY MONTE-CARLO SIMULATIONS OF CHAIN MOLECULES - BULK EQUATION OF STATE AND DENSITY PROFILE NEAR WALLS
JOURNAL OF CHEMICAL PHYSICS, 89(5), 3168–3174.
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1988 journal article
Monte Carlo simulation of two-dimensional dimers between hard walls
Molecular Physics, 65(6), 1281–1300.
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1988 journal article
Self-consistent field model of polymer adsorption: generalized formulation and ground-state solution
Macromolecules, 21(4), 1075–1085.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1988 journal article
The effect of nearest-neighbour interactions between hopping spins on nuclear spin relaxation in solids
Journal of Physics C: Solid State Physics, 21(21), 3967–3981.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1987 journal article
Cluster-variation calculation for random-field systems: Application to hydrogen in niobium alloys
Physical Review B, 35(7), 3545–3554.
TL;DR:
The cluster-variation method is applied to random-field lattice systems and specifically used to model the disorder-disorder phase transition of hydrogen in niobium-molybdenum and niobiam-vanadium alloys.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1987 journal article
On the pressure equation for chain molecules
The Journal of Chemical Physics, 87(1), 664–674.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1987 journal article
Ordered phases in niobium hydride: Predictions using lattice-gas models
Journal of the Less Common Metals, 130, 319–327.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 journal article
An experimental and theoretical study of phase transitions in the polystyrene latex and hydroxyethylcellulose system
Journal of Colloid and Interface Science, 109(1), 161–171.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 journal article
EQUATION OF STATE FOR CHAIN MOLECULES - CONTINUOUS-SPACE ANALOG OF FLORY THEORY
JOURNAL OF CHEMICAL PHYSICS, 85(7), 4108–4115.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1986 journal article
Elastic interactions between hydrogen atoms in metals. I. Lattice forces and displacements
Physical Review B, 33(12), 8084–8098.
TL;DR:
This is the first of a series of papers in which a second-order perturbation theory is derived for the Hamiltonian of a metal hydride, called the fully harmonic lattice approximation, or FHLA, and four forces are evaluated for the hydrogen-niobium system.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 journal article
Elastic interactions between hydrogen atoms in metals. II. Elastic interaction energies
Physical Review B, 33(12), 8099–8109.
TL;DR:
The fully harmonic lattice approximation derived in a previous paper is used to calculate the elastic interaction energies in the niobium-hydrogen system and shows that the total induced elastic energy is approximately (1/3) the size of the total permanent elastic energy and opposite to it in sign.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 journal article
Equation of state for athermal lattice chains
The Journal of Chemical Physics, 85(5), 3023–3026.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 chapter
Local Structure of Fluids Containing Short-Chain Molecules via Monte Carlo Simulation
In Equations of State (pp. 201–213).
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 journal article
Mathematical modelling of diffusion and reaction in blocked zeolite catalysts
Chemical Engineering Science, 41(6), 1631–1645.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 journal article
Theory of the order–disorder transition in hydrogen–niobium systems
The Journal of Chemical Physics, 85(3), 1539–1544.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 journal article
Second virial coefficient as a corresponding states temperature variable for pure fluids: a universal saturation curve
Industrial & Engineering Chemistry Fundamentals, 24(2), 262–265.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
Hydrogen in Niobium-Molybdenum Alloys: A Realistic Example of a Random-Field Ising Model
Physical Review Letters, 53(13), 1236–1239.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
Ordered structures in hydrogen–niobium systems: Ground states analysis
The Journal of Chemical Physics, 80(1), 383–392.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
Theory of the phase‐change behavior of hydrogen in metals containing metallic impurities: The hydrogen–niobium–molybdenum system
The Journal of Chemical Physics, 81(9), 4053–4064.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
Trapping of hydrogen by metallic substitutional impurities in niobium, vanadium, and tantalum
Acta Metallurgica, 32(1), 49–56.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 chapter
A Review of the Statistical Theory of the Phase-Change Behavior of Hydrogen in Metals
In Electronic Structure and Properties of Hydrogen in Metals (pp. 11–24).
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 chapter
Corresponding States Theories for Chain Molecules
In M. E. Paulaitis, J. M. L. Penninger, R. D. Gray Jr., & P. Davidson (Eds.), Chemical Engineering at Supercritical Fluid Conditions (pp. 359–374). Ann Arbor Science Publishers.
Ed(s): M. Paulaitis, J. Penninger, R. Gray & P. Davidson
Source: NC State University Libraries
Added: June 8, 2019
1983 journal article
Phase separations induced in aqueous colloidal suspensions by dissolved polymer
Faraday Discussions of the Chemical Society, 76, 189.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Polymer-induced phase separations in nonaqueous colloidal suspensions
Journal of Colloid and Interface Science, 96(1), 251–267.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Trapping of hydrogen by oxygen and nitrogen impurities in niobium, vanadium and tantalum
Acta Metallurgica, 31(7), 985–992.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Trapping of hydrogen by substitutional and interstitial impurities in α-iron
Scripta Metallurgica, 17(8), 1003–1008.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1982 journal article
Conformational state relaxation in polymers: Time‐correlation functions
The Journal of Chemical Physics, 77(6), 3275–3282.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1982 journal article
The phase‐change behavior of hydrogen in niobium and in niobium–vanadium alloys
The Journal of Chemical Physics, 77(12), 6223–6235.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 conference paper
Application of Polymer Scaling Theories to Fluids of Chain Molecules
Proceedings of the Second International Symposium on Phase Equilibria and Fluid Properties in the Process Industries. Presented at the The Second International Symposium on Phase Equilibria and Fluid Properties in the Process Industries, West Berlin.
Event: The Second International Symposium on Phase Equilibria and Fluid Properties in the Process Industries at West Berlin on March 17-20, 1980
Source: NC State University Libraries
Added: June 8, 2019
1980 journal article
Polymer scaling theories for general interaction potentials
The Journal of Chemical Physics, 73(3), 1446–1451.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
Scaling theories for polymers with general interactions
Ferroelectrics, 30(1), 19–24.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
Statistical theory of the phase change behavior of metal-hydrogen systems
Journal of the Less Common Metals, 74(2), 237–242.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1977 report
A Dynamic Multi-Product Market Model
[Proprietary Memorandum for File]. Bell Telephone Laboratories.
Source: NC State University Libraries
Added: June 8, 2019
1976 journal article
Isostructural phase transitions due to core collapse. I. A one‐dimensional model
The Journal of Chemical Physics, 65(6), 2161–2171.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1975 conference paper
Basic Laboratory Skills Course for Women Engineers
Proceedings of Women in Engineering: Beyond Recruitment. Presented at the Women in Engineering: Beyond Recruitment.
Event: Women in Engineering: Beyond Recruitment
Source: NC State University Libraries
Added: June 8, 2019
1975 journal article
Decorated-lattice model of metamagnetic or host-impurity systems
Physical Review B, 11(1), 224–238.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1975 journal article
Scaling in the ideal Bose gas
Journal of Statistical Physics, 13(2), 157–172.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1974 journal article
A lattice model of gas-gas equilibria in binary mixtures
Physica, 78(1), 1–21.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1973 journal article
Phase Transitions in Two-Dimensional Lattice Gases of Hard-Core Molecules with Long-Range Attractions
Physical Review A, 7(5), 1679–1689.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1972 journal article
Simple Lattice Gas with Realistic Phase Changes
Physical Review Letters, 28(5), 292–294.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
Employment
Updated: July 2nd, 2018 11:34
1985 - present
North Carolina State University Raleigh, NC, US
Associate to Full to Distinguished Professor
Chemical and Biomolecular Engineering
1977 - 1985
Princeton University Princeton, NJ, US
Assistant Professor
Chemical Engineering
1976 - 1977
Bell Labs Murray Hill, NJ, US
Technical Staff
Economic Modeling
1973 - 1976
Cornell University Ithaca, NY, US
postdoctoral associate
Chemistry
Education
Updated: July 2nd, 2018 11:22
1967 - 1972
Stony Brook University Stony Brook, NY, US
Ph. D.
Physics
1963 - 1967
Cornell University Ithaca, NY, US
BA
Physics
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