Works (311)
Updated: October 25th, 2023 05:02
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.
co-author countries:
Saudi Arabia 🇸🇦 United States of America 🇺🇸
author keywords: artificial intelligence; biochemical engineering; interfacial processes; microplastic; hermodynamics/statisticaL
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: June 12, 2023
2023 journal article
Design of 8-mer peptides that block Clostridioides difficile toxin A in intestinal cells
COMMUNICATIONS BIOLOGY, 6(1).
co-author countries:
United States of America 🇺🇸
www.nature.com (publisher PDF)
Sources: Web Of Science, 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.
co-author countries:
United States of America 🇺🇸
author keywords: DOPA; amyloid; discontinuous molecular dynamics; >
Sources: Web Of Science, ORCID
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.
co-author countries:
China 🇨🇳 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: October 16, 2023
2022 journal article
De novo discovery of peptide-based affinity ligands for the fab fragment of human immunoglobulin G
JOURNAL OF CHROMATOGRAPHY A, 1669.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Humans; Angiotensin-Converting Enzyme 2; SARS-CoV-2; Spike Glycoprotein, Coronavirus / chemistry; Pandemics; Tryptophan / metabolism; COVID-19; Protein Binding; Peptides / metabolism
Sources: Web Of Science, ORCID
Added: November 7, 2022
2022 journal article
Sequence patterns and signatures: Computational and experimental discovery of amyloid-forming peptides
PNAS NEXUS, 1(5).
co-author countries:
United States of America 🇺🇸
author keywords: peptide assembly design; discontinuous molecular dynamics; amyloid-forming peptides; fourier-transform infrared spectroscopy; transmission electron microscopy
Sources: Web Of Science, ORCID
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.
co-author countries:
United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
China 🇨🇳 Germany 🇩🇪 France 🇫🇷 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Israel 🇮🇱 Italy 🇮🇹 Mexico 🇲🇽 Poland 🇵🇱 United States of America 🇺🇸 Viet Nam 🇻🇳
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Amino Acid Sequence; Molecular Dynamics Simulation; Nanofibers; Peptides; Protein Conformation, beta-Strand
Sources: Web Of Science, ORCID
Added: June 10, 2021
2021 journal article
De novo design of peptides that coassemble into beta sheet-based nanofibrils
SCIENCE ADVANCES, 7(36).
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Biocompatible Materials; Magnetic Resonance Spectroscopy; Nanostructures; Peptides; Protein Conformation, beta-Strand
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: December 30, 2021
2021 journal article
Keith E. Gubbins: A retrospective
AICHE JOURNAL, 67(3).
co-author countries:
United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
MeSH headings : Cell Membrane; Endoplasmic Reticulum; Membranes
Sources: Web Of Science, ORCID
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).
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Canada 🇨🇦 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Japan 🇯🇵 United States of America 🇺🇸
MeSH headings : Computer Simulation; Elastin / chemistry; Hydrogen Bonding; Hydrophobic and Hydrophilic Interactions; Models, Molecular; Peptides / chemistry; Phase Transition; Solvents / chemistry; Thermodynamics; Transition Temperature
Sources: Web Of Science, ORCID
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).
co-author countries:
United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
author keywords: amyloid‐ forming peptide; discontinuous molecular dynamics; peptide self assembly; photo‐ induced crosslinking
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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).
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
MeSH headings : Chitosan; Doxorubicin; Drug Liberation; Hydrogels; Polymers
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: March 30, 2020
2020 journal article
Charge guides pathway selection in beta-sheet fibrillizing peptide co-assembly
COMMUNICATIONS CHEMISTRY, 3(1).
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: Coarse-graining; Multi-state iterative Boltzmann inversion; Multiple square well; Discontinuous molecular dynamics; simulation; Lipid bilayer
Sources: Web Of Science, ORCID
Added: September 7, 2020
2020 journal article
Dynamical self-assembly of dipolar active Brownian particles in two dimensions
SOFT MATTER, 16(9), 2208–2223.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: February 3, 2020
2020 journal article
Molecular complementarity and structural heterogeneity within co-assembled peptide beta-sheet nanofibers
NANOSCALE, 12(7), 4506–4518.
co-author countries:
United States of America 🇺🇸
MeSH headings : Nanofibers / chemistry; Peptides / chemistry; Protein Conformation, beta-Strand; Spectroscopy, Fourier Transform Infrared
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: Pore throat; percolation; computation; porous materials
Sources: Web Of Science, ORCID
Added: September 3, 2019
2019 journal article
Differential Misfolding Properties of Glaucoma-Associated Olfactomedin Domains from Humans and Mice
BIOCHEMISTRY, 58(13), 1718–1727.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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).
co-author countries:
United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
Sources: Web Of Science, ORCID
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.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
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
Sources: Web Of Science, Crossref, ORCID
Added: February 18, 2019
2018 journal article
Advancing Peptide-Based Biorecognition Elements for Biosensors Using in-Silico Evolution
ACS SENSORS, 3(5), 1024–1031.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2018 journal article
Computational Study of DNA-Cross-Linked Hydrogel Formation for Drug Delivery Applications
MACROMOLECULES, 51(23), 9758–9768.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: DNA; hybridisation; coarse-grained molecular dynamics; FRET; DNA hydrogels
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
Added: March 13, 2020
2018 journal article
Phase diagrams of mixtures of dipolar rods and discs
SOFT MATTER, 14(38), 7894–7905.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, Crossref, ORCID
Added: August 6, 2018
2018 journal article
Selectivity of Glycine for Facets on Gold Nanoparticles
JOURNAL OF PHYSICAL CHEMISTRY B, 122(13), 3491–3499.
co-author countries:
United States of America 🇺🇸
MeSH headings : Glycine / chemistry; Gold / chemistry; Metal Nanoparticles / chemistry; Models, Molecular
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: Amphipathic; monolayer; simulation; interface; aggregation
Sources: Web Of Science, ORCID
Added: August 6, 2018
2017 journal article
Allosteric effects of gold nanoparticles on human serum albumin
NANOSCALE, 9(1), 380–390.
co-author countries:
United States of America 🇺🇸
MeSH headings : Binding Sites; Gold / chemistry; Humans; Metal Nanoparticles / chemistry; Molecular Dynamics Simulation; Protein Binding; Protein Structure, Secondary; Serum Albumin; Serum Albumin, Human / chemistry
Sources: Web Of Science, ORCID
Added: August 6, 2018
2017 journal article
Amyloid Beta Aggregation in the Presence of Naturally-Derived Inhibitors
Biophysical Journal, 112(3), 365a.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Algorithms; Molecular Dynamics Simulation; Peptides / chemistry
Sources: Web Of Science, ORCID
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).
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
Sources: Crossref, ORCID
Added: March 13, 2020
2017 journal article
Nanoparticle-induced assembly of hydrophobically modified chitosan
MOLECULAR SIMULATION, 43(9), 664–674.
co-author countries:
United States of America 🇺🇸
author keywords: Chitosan; polymer; self-assembly; nanoparticle; simulation
Sources: Web Of Science, ORCID
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).
co-author countries:
Netherlands 🇳🇱 United States of America 🇺🇸
MeSH headings : Models, Chemical; Molecular Dynamics Simulation; Peptides / chemistry; Protein Conformation; Protein Domains; Protein Folding; Protein Unfolding; Silk / chemistry; Silk / ultrastructure
Sources: Web Of Science, ORCID
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.
co-author countries:
United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2017 journal article
The Impact of Colloidal Surface-Anchoring on the Smectic A Phase
LANGMUIR, 33(9), 2222–2234.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2016 chapter
A Discontinuous Potential Model for Protein–Protein Interactions
In Foundations of Molecular Modeling and Simulation (pp. 1–20).
co-author countries:
United States of America 🇺🇸
author keywords: Coarse-grained model; Protein-protein interactions; Discontinuous molecular dynamics; Square-well potential; Osmotic second virial coefficient
Sources: Web Of Science, Crossref, ORCID
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).
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2016 journal article
Binding Preferences of Amino Acids for Gold Nanoparticles: A Molecular Simulation Study
LANGMUIR, 32(31), 7888–7896.
co-author countries:
United States of America 🇺🇸
MeSH headings : Amino Acids / chemistry; Gold / chemistry; Metal Nanoparticles / chemistry; Models, Chemical
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Contributors: B. Bharti n, D. Rutkowski n, K. Han n, A. Kumar n, n & O. Velev n
Sources: Web Of Science, 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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Netherlands 🇳🇱 United States of America 🇺🇸
MeSH headings : Amino Acid Motifs; Amyloid beta-Peptides / chemistry; Animals; Humans; Hydrogen Bonding; Nuclear Magnetic Resonance, Biomolecular; Protein Folding; Silk / chemistry
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Austria 🇦🇹 Spain 🇪🇸 Poland 🇵🇱 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Austria 🇦🇹 Poland 🇵🇱 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2016 journal article
Multidirectional colloidal assembly in concurrent electric and magnetic fields
SOFT MATTER, 12(37), 7747–7758.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, 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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2016 journal article
Protein adsorption on nanoparticles: model development using computer simulation
JOURNAL OF PHYSICS-CONDENSED MATTER, 28(41).
co-author countries:
United States of America 🇺🇸
author keywords: protein corona; discontinuous molecular dynamics simulation; adsorption model
MeSH headings : Adsorption; Computer Simulation; Kinetics; Nanoparticles; Proteins / chemistry
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Contributors: D. Rutkowski n, O. Velev n , S. Klapp* & n
Sources: Web Of Science, 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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2015 journal article
Effects of Hydrophobic Macromolecular Crowders on Amyloid beta (16-22) Aggregation
BIOPHYSICAL JOURNAL, 109(1), 124–134.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2015 journal article
Generic model for tunable colloidal aggregation in multidirectional fields
SOFT MATTER, 11(37), 7356–7366.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Contributors: F. Kogler*, O. Velev n , n & S. Klapp*
Sources: Web Of Science, ORCID
Added: August 6, 2018
2015 journal article
Modeling nanoparticle wrapping or translocation in bilayer membranes
NANOSCALE, 7(34), 14505–14514.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
MeSH headings : 1,2-Dipalmitoylphosphatidylcholine / chemistry; Hydrophobic and Hydrophilic Interactions; Lipid Bilayers / chemistry; Molecular Dynamics Simulation; Nanoparticles / chemistry
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Hydrogen-Ion Concentration; Kinetics; Lipid Bilayers / chemistry; Molecular Dynamics Simulation; Phosphatidylcholines / chemistry; Phosphoserine / chemistry; Temperature; Thermodynamics
Sources: Web Of Science, ORCID
Added: August 6, 2018
2015 journal article
Proteinlike Copolymers as Encapsulating Agents for Small-Molecule Solutes
LANGMUIR, 31(11), 3518–3526.
co-author countries:
United States of America 🇺🇸
MeSH headings : Hydrophobic and Hydrophilic Interactions; Molecular Dynamics Simulation; Polymers / chemistry; Solutions / chemistry; Solvents / chemistry
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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).
co-author countries:
Korea (Republic of) 🇰🇷 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2014 journal article
Amino Acid Signature Enables Proteins to Recognize Modified tRNA
Biochemistry, 53(7), 1125–1133.
co-author countries:
United States of America 🇺🇸
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
Sources: Crossref, ORCID, 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.
co-author countries:
Germany 🇩🇪 Mexico 🇲🇽 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Korea (Republic of) 🇰🇷 United States of America 🇺🇸
MeSH headings : Amyloid / chemistry; Amyloid beta-Peptides / chemistry; Kinetics; Molecular Dynamics Simulation; Peptide Fragments / chemistry; Protein Multimerization
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Korea (Republic of) 🇰🇷 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2014 journal article
Molecular Description of the LCST Behavior of an Elastin-Like Polypeptide
BIOMACROMOLECULES, 15(10), 3522–3530.
co-author countries:
United States of America 🇺🇸
Contributors: Y. Yingling* , A. Chilkoti *, * , F. Quiroz * & N. Li n
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2014 chapter
Properties of DNA
In Handbook of Nanomaterials Properties (pp. 1125–1157).
co-author countries:
United States of America 🇺🇸
author keywords: DNA; Deoxyribonucleic acid; Properties; Structural DNA nanotechnology; Self-assembly
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2014 journal article
Wrapping of nanoparticles by membranes
ADVANCES IN COLLOID AND INTERFACE SCIENCE, 208, 214–224.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : 1,2-Dipalmitoylphosphatidylcholine / chemistry; Lipid Bilayers / chemistry; Molecular Dynamics Simulation; Monte Carlo Method; Temperature; Thermodynamics; Water / chemistry
Sources: Web Of Science, ORCID
Added: August 6, 2018
2013 journal article
Nanoconfinement-Induced Structures in Chiral Liquid Crystals
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14(9), 17584–17607.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
author keywords: liquid crystal; chirality; cholesteric and blue phases; confinement; Monte Carlo simulation
MeSH headings : Liquid Crystals / chemistry; Monte Carlo Method; Stereoisomerism
Sources: Web Of Science, ORCID
Added: August 6, 2018
2013 journal article
Two-dimensional colloidal networks induced by a uni-axial external field
SOFT MATTER, 9(8), 2518–2524.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Contributors: H. Schmidle*, S. Jäger*, n , O. Velev n & S. Klapp*
Sources: Web Of Science, 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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Korea (Republic of) 🇰🇷 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
Korea (Republic of) 🇰🇷 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2012 journal article
Phase diagram of two-dimensional systems of dipole-like colloids
SOFT MATTER, 8(5), 1521–1531.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
Contributors: H. Schmidle*, n , O. Velev n & S. Klapp*
Sources: Web Of Science, 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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Amyloid / chemistry; Amyloid / metabolism; Molecular Dynamics Simulation; Peptides / chemistry; Peptides / metabolism; Protein Conformation; Temperature
Sources: NC State University Libraries, ORCID
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.
co-author countries:
Korea (Republic of) 🇰🇷 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2011 journal article
Encapsulation Efficiency and Micellar Structure of Solute-Carrying Block Copolymer Nanoparticles
MACROMOLECULES, 44(13), 5443–5451.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Korea (Republic of) 🇰🇷 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2010 journal article
Bicontinuous gels formed by self-assembly of dipolar colloid particles
SOFT MATTER, 6(3), 480–484.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, 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.
co-author countries:
United States of America 🇺🇸
Sources: NC State University Libraries, ORCID
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.
co-author countries:
Korea (Republic of) 🇰🇷 United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2010 journal article
Protein-Like Copolymers (PLCs) as Compatibilizers for Homopolymer Blends
Macromolecules, 43(11), 5149–5157.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID, 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).
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, 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, ORCID
Added: August 6, 2018
2010 journal article
Simulation of Micelle Formation in the Presence of Solutes
LANGMUIR, 26(19), 15135–15141.
co-author countries:
United States of America 🇺🇸
MeSH headings : Micelles; Molecular Dynamics Simulation
Sources: Web Of Science, ORCID
Added: August 6, 2018
2009 journal article
Design of copolymers with tunable randomness using discontinuous molecular dynamics simulation
Macromolecules, 42(22), 9063–9071.
co-author countries:
United States of America 🇺🇸
Sources: NC State University Libraries, ORCID
Added: August 6, 2018
2008 journal article
Phase diagram for stimulus-responsive materials containing dipolar colloidal particles
PHYSICAL REVIEW E, 77(3).
co-author countries:
United States of America 🇺🇸
Contributors: A. Goyal n, n & O. Velev n
Sources: Web Of Science, 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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2008 journal article
Solid-liquid phase behavior of ternary mixtures
AICHE JOURNAL, 54(7), 1886–1894.
co-author countries:
United States of America 🇺🇸
author keywords: solid-liquid equilibria; ternary phase diagrams classical resolution
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: Alzheimer's disease; amyloid
Sources: Web Of Science, ORCID
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).
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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, ORCID
Added: June 8, 2019
2007 journal article
Obtaining concentration profiles from computer simulation structure factors
MACROMOLECULES, 40(8), 2629–2632.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2007 chapter
Simulations of Protein Aggregation
In Misbehaving Proteins (pp. 47–77).
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: NC State University Libraries, ORCID
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).
co-author countries:
United States of America 🇺🇸
MeSH headings : Biomimetic Materials / chemistry; Computer Simulation; Kinetics; Models, Chemical; Models, Molecular; Molecular Conformation; Polymers / chemistry
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Amino Acids / chemistry; Computer Simulation; Energy Transfer; Hydrogen Bonding; Models, Biological; Models, Molecular; Peptides / chemistry; Polymers / chemistry; Protein Folding; Protein Structure, Secondary
Sources: Web Of Science, ORCID
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2006 journal article
Computer Simulation Study of Molecular Recognition in Model DNA Microarrays
Biophysical Journal, 91(6), 2227–2236.
co-author countries:
United States of America 🇺🇸
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
Sources: Crossref, ORCID, 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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Amyloid / chemistry; Computer Simulation; Hydrophobic and Hydrophilic Interactions; Kinetics; Models, Molecular; Peptides / chemistry; Protein Structure, Secondary; Temperature; Thermodynamics
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2005 journal article
Adsorption of comb copolymers on weakly attractive solid surfaces
JOURNAL OF CHEMICAL PHYSICS, 123(6).
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2005 journal article
Computer simulation of block copolymer/nanoparticle composites
MACROMOLECULES, 38(7), 3007–3016.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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).
co-author countries:
United States of America 🇺🇸
MeSH headings : Adsorption; Chemistry, Physical / methods; Computer Simulation; Models, Statistical; Molecular Conformation; Monte Carlo Method; Polymers / chemistry; Surface Properties
Sources: Web Of Science, ORCID
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).
co-author countries:
United States of America 🇺🇸
MeSH headings : Adsorption; Biocompatible Materials / chemistry; Computer Simulation; Models, Chemical; Molecular Conformation; Monte Carlo Method; Polymers / chemistry; Surface Properties
Sources: Web Of Science, ORCID
Added: August 6, 2018
2005 journal article
Kinetics of fibril formation by polyalanine peptides
JOURNAL OF BIOLOGICAL CHEMISTRY, 280(10), 9074–9082.
co-author countries:
United States of America 🇺🇸
MeSH headings : Amyloid / chemistry; Amyloid / ultrastructure; Computer Simulation; Models, Molecular; Peptides; Protein Conformation
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
MeSH headings : Binding Sites; Computer Simulation; Dimerization; Kinetics; Macromolecular Substances; Models, Chemical; Models, Molecular; Motion; Protein Binding; Protein Folding; Protein Structure, Secondary; Proteins / chemistry
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2004 journal article
Effect of pressure on the complete phase behavior of binary mixtures
AICHE JOURNAL, 50(1), 215–225.
co-author countries:
United States of America 🇺🇸
author keywords: simulation; molecular; phase equilibrium; computer simulations (MC and MD)
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: phase diagram; Lennard-Jones mixtures; Gibbs-Duhem integration; critical temperature; equation of state
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: amyloid; protein aggregation
MeSH headings : Amyloid / chemistry; Biophysical Phenomena; Biophysics; Humans; In Vitro Techniques; Models, Molecular; Multiprotein Complexes; Peptides / chemistry; Thermodynamics
Sources: Web Of Science, ORCID
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.
co-author countries:
Netherlands 🇳🇱 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2004 journal article
P1-265 Fibril formation simulations using discontinuous molecular dynamics
Neurobiology of Aging, 25, S171.
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2004 journal article
Phase diagrams describing fibrillization by polyalanine peptides
BIOPHYSICAL JOURNAL, 87(6), 4122–4134.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2004 journal article
Solvent effects on the conformational transition of a model polyalanine peptide
Protein Science, 13(11), 2909–2924.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2003 journal article
Dynamic phase transitions in thin ferromagnetic films
PHYSICAL REVIEW B, 67(9).
co-author countries:
New Zealand 🇳🇿 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
2003 journal article
Exchange anisotropy and the dynamic phase transition in thin ferromagnetic Heisenberg films
PHYSICAL REVIEW E, 68(4).
co-author countries:
New Zealand 🇳🇿 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: lattice model of supercritical solvent-surfactant systems; multicomponent solution model; spherical micelles; thermodynamics
Sources: Web Of Science, ORCID
Added: August 6, 2018
2003 journal article
Global phase diagram for monomer/dimer mixtures
FLUID PHASE EQUILIBRIA, 204(1), 85–106.
co-author countries:
United States of America 🇺🇸
author keywords: equation of state; global phase diagram; phase equilibria
Sources: Web Of Science, ORCID
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.
co-author countries:
Japan 🇯🇵 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
Added: September 6, 2020
2002 journal article
Computer simulation of copolymer phase behavior
JOURNAL OF CHEMICAL PHYSICS, 117(22), 10329–10338.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
2002 journal article
Entanglement relaxation and release in hard chain fluids during molecular dynamics simulations
MACROMOLECULES, 35(15), 6005–6019.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: molecular simulation; phase equilibria; solid-fluid equilibria; Lennard-Jones potential
Sources: Web Of Science, ORCID
Added: August 6, 2018
2002 journal article
Folding thermodynamics of model four-strand antiparallel beta-sheet proteins
BIOPHYSICAL JOURNAL, 82(2), 646–659.
co-author countries:
United States of America 🇺🇸
MeSH headings : Biophysical Phenomena; Biophysics; Models, Statistical; Models, Theoretical; Protein Conformation; Protein Denaturation; Protein Folding; Protein Structure, Secondary; Temperature; Thermodynamics
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: NC State University Libraries, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: copolymer; cloud curves; critical micellar concentration; model; equation of state; SAFT
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: molecular simulation; liquid-liquid equilibria; solid-fluid equilibria; Lennard-Jones
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: olefin/paraffin separation; solid polymer electrolyte; poly(ethylene oxide); facilitated transport
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: NC State University Libraries, ORCID
Added: August 6, 2018
2000 journal article
Theory and simulation of the swelling of polymer gels
JOURNAL OF CHEMICAL PHYSICS, 113(1), 404–418.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: protein folding; protein aggregation; folding pathways; folding intermediates; computer simulation
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
1999 journal article
Grafted polymer tail loop mixtures differing in chain length
POLYMER, 40(18), 5207–5211.
co-author countries:
United States of America 🇺🇸
author keywords: grafted polymer chains; brushes; polymer thin films
Sources: Web Of Science, ORCID
Added: August 6, 2018
1999 journal article
Pressure-volume properties of endlinked hard-chain polymer networks
JOURNAL OF CHEMICAL PHYSICS, 110(15), 7556–7573.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
1999 journal article
Solid-liquid phase equilibrium for binary Lennard-Jones mixtures
JOURNAL OF CHEMICAL PHYSICS, 110(23), 11433–11444.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
1999 journal article
The calorimetric criterion for a two-state process revisited
PROTEIN SCIENCE, 8(5), 1064–1074.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
Added: August 6, 2018
1998 journal article
Discontinuous molecular dynamics studies of end-linked polymer networks
MACROMOLECULES, 31(17), 5861–5879.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
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
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
1998 journal article
Mixtures of polymer tails and loops grafted to an impenetrable interface
POLYMER, 39(25), 6339–6346.
co-author countries:
United States of America 🇺🇸
author keywords: bond-fluctuation model; grafted polymers; brushes
Sources: Web Of Science, ORCID
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).
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID, 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).
co-author countries:
United States of America 🇺🇸
Ed(s): . D. Wirtz & T. Halsey
Sources: NC State University Libraries, ORCID
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.
co-author countries:
United States of America 🇺🇸
author keywords: protein folding; folding pathways; folding intermediates; computer simulation; solvent effects
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018
1997 journal article
Molecular dynamics for polymeric fluids using discontinuous potentials
JOURNAL OF COMPUTATIONAL PHYSICS, 134(1), 16–30.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
Bulgaria 🇧🇬 United States of America 🇺🇸
Sources: Web Of Science, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
Germany 🇩🇪 United States of America 🇺🇸
author keywords: fiber membranes; gas separation; membrane modeling
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
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.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
Added: April 13, 2019
1996 journal article
Modeling of phase separation in PEG–salt aqueous two-phase systems
AIChE Journal, 42(12), 3508–3522.
co-author countries:
United States of America 🇺🇸
Sources: Crossref, ORCID
Added: April 20, 2019
1996 journal article