Works (319)
2024 article
<i>In Silico</i> Structural Comparison of Aromatic and Aliphatic Chiral Peptoid Oligomers
Jain, R. K., Hall, C. K., & Santiso, E. E. (2024, November 4). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 11.
2024 journal article
Design of parallel β-sheet nanofibrils using Monte Carlo search, coarse-grained simulations, and experimental testing
PROTEIN SCIENCE, 33(8).
2024 journal article
Designing Microplastic-binding Peptides with a Variational Quantum Circuit-based Hybrid Quantum-Classical Approach
Science Advances.
2024 journal article
Spatially Confined Assembly and Immobilization of Hierarchical Nanoparticle Architectures inside Microdroplets in Magnetic Fields
ACS Nano, 7.
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.
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.
2023 report
Design of 8-mer Peptides that Block Clostridioides difficile Toxin A in Intestinal Cells
[BioRxiv preprint].
2023 journal article
Design of 8-mer peptides that block <i>Clostridioides difficile</i> toxin A in intestinal cells
COMMUNICATIONS BIOLOGY, 6(1).
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.
2023 journal article
In Silico Design and Analysis of Plastic-Binding Peptides
JOURNAL OF PHYSICAL CHEMISTRY B, 127(39), 8370–8381.
2023 journal article
Programming co-assembled peptide nanofiber morphology via anionic amino acid type: Insights from molecular dynamics simulations
PLOS COMPUTATIONAL BIOLOGY, 19(12).
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.
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.
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.
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.
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.
2022 journal article
Sequence patterns and signatures: Computational and experimental discovery of amyloid-forming peptides
PNAS NEXUS, 1(5).
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.
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.
2021 article
Autobiography of Carol K. Hall Preface
Hall, C. K. (2021, October 21). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 125, pp. 11343–11349.
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.
2021 journal article
De novo design of peptides that coassemble into beta sheet-based nanofibrils
SCIENCE ADVANCES, 7(36).
2021 journal article
Engineering β-Sheet Peptide Coassemblies for Biomaterial Applications
The Journal of Physical Chemistry B, 125(50), 13599–13609.
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.
2021 journal article
Keith E. Gubbins: A retrospective
AICHE JOURNAL, 67(3).
2021 journal article
Molecular simulation study of 3,4-dihydroxyphenylalanine in the context of underwater adhesive design
JOURNAL OF CHEMICAL PHYSICS, 154(14).
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.
2020 article
A ChemE Grows in Brooklyn
ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 11, Vol. 11, pp. 1–22.
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).
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.
2020 journal article
Charge guides pathway selection in beta-sheet fibrillizing peptide co-assembly
COMMUNICATIONS CHEMISTRY, 3(1).
2020 journal article
Clustering and Phase Separation in Mixtures of Dipolar and Active Particles in an External Field
LANGMUIR, 36(23), 6378–6387.
2020 journal article
Clustering and phase separation in mixtures of dipolar and active particles
Soft Matter, 16(15), 3779–3791.
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.
2020 journal article
Dynamical self-assembly of dipolar active Brownian particles in two dimensions
SOFT MATTER, 16(9), 2208–2223.
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.
2020 journal article
Membrane morphologies induced by mixtures of arc-shaped particles with opposite curvature
SOFT MATTER, 17(2), 268–275.
2020 journal article
Molecular complementarity and structural heterogeneity within co-assembled peptide beta-sheet nanofibers
NANOSCALE, 12(7), 4506–4518.
2020 journal article
Novel peptide ligands for antibody purification provide superior clearance of host cell protein impurities
JOURNAL OF CHROMATOGRAPHY A, 1625.
2020 journal article
Structural insights into peptide self-assembly using photo-induced crosslinking experiments and discontinuous molecular dynamics
AICHE JOURNAL, 67(3).
2019 journal article
Characterising the throat diameter of through-pores in network structures using a percolation criterion
MOLECULAR PHYSICS, 117(23-24), 3614–3622.
2019 journal article
Differential Misfolding Properties of Glaucoma-Associated Olfactomedin Domains from Humans and Mice
BIOCHEMISTRY, 58(13), 1718–1727.
2019 journal article
In Silico Discovery and Validation of Neuropeptide-Y-Binding Peptides for Sensors
The Journal of Physical Chemistry B, 124(1), 61–68.
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).
2019 article
Peter Cummings - a pillar in the field of statistical mechanics and molecular simulation FOREWORD
MOLECULAR PHYSICS, Vol. 117, pp. 3479–3483.
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.
2019 journal article
Thermodynamic phase diagram of amyloid-β (16–22) peptide
Proceedings of the National Academy of Sciences, 116(6), 2091–2096.
2018 journal article
Advancing Peptide-Based Biorecognition Elements for Biosensors Using in-Silico Evolution
ACS SENSORS, 3(5), 1024–1031.
2018 journal article
Computational Study of DNA-Cross-Linked Hydrogel Formation for Drug Delivery Applications
MACROMOLECULES, 51(23), 9758–9768.
2018 journal article
Development of a simple coarse-grained DNA model for analysis of oligonucleotide complex formation
MOLECULAR SIMULATION, 44(12), 1004–1015.
2018 journal article
Fibrillation of A-Beta Peptides in Presence of Phenolic Inhibitors: Coarse-Grained Simulations
Biophysical Journal, 114(3), 431a.
2018 journal article
Phase diagrams of mixtures of dipolar rods and discs
SOFT MATTER, 14(38), 7894–7905.
2018 journal article
Seeding and cross-seeding fibrillation of N-terminal prion protein peptides PrP(120-144)
Protein Science, 27(7), 1304–1313.
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.
2017 journal article
Aggregation of Aβ(17–36) in the Presence of Naturally Occurring Phenolic Inhibitors Using Coarse-Grained Simulations
Journal of Molecular Biology, 429(24), 3893–3908.
2017 journal article
Aggregation of amphipathic peptides at an aqueous-organic interface using coarse-grained simulations
MOLECULAR SIMULATION, 43(17), 1448–1458.
2017 journal article
Amyloid Beta Aggregation in the Presence of Naturally-Derived Inhibitors
Biophysical Journal, 112(3), 365a.
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.
2017 journal article
Formation of limit-periodic structures by quadrupole particles confined to a triangular lattice
PHYSICAL REVIEW E, 95(1).
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.
2017 journal article
Nanoparticle-induced assembly of hydrophobically modified chitosan
MOLECULAR SIMULATION, 43(9), 664–674.
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).
2017 journal article
Predicting the Fluid-Phase Behavior of Aqueous Solutions of ELP (VPGVG) Sequences Using SAFT-VR
Langmuir, 33(42), 11733–11745.
2017 journal article
Preface to the Tribute to Keith E. Gubbins, Pioneer in the Theory of Liquids Special Issue
Langmuir, 33(42), 11095–11101.
2017 journal article
Selectivity of Glycine for Facets on Gold Nanoparticles
JOURNAL OF PHYSICAL CHEMISTRY B, 122(13), 3491–3499.
2017 journal article
Simulation study on the structural properties of colloidal particles with offset dipoles
SOFT MATTER, 13(17), 3134–3146.
2017 journal article
The Impact of Colloidal Surface-Anchoring on the Smectic A Phase
LANGMUIR, 33(9), 2222–2234.
2016 chapter
A Discontinuous Potential Model for Protein–Protein Interactions
In Foundations of Molecular Modeling and Simulation (pp. 1–20).
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).
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.
2016 journal article
Allosteric effects of gold nanoparticles on human serum albumin
NANOSCALE, 9(1), 380–390.
2016 journal article
Binding Preferences of Amino Acids for Gold Nanoparticles: A Molecular Simulation Study
LANGMUIR, 32(31), 7888–7896.
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
2016 journal article
Development of a Coarse-Grained Model of Chitosan for Predicting Solution Behavior
JOURNAL OF PHYSICAL CHEMISTRY B, 120(29), 7253–7264.
2016 journal article
Dock 'n roll: folding of a silk-inspired polypeptide into an amyloid-like beta solenoid
SOFT MATTER, 12(16), 3721–3729.
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.
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.
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.
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.
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
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.
2016 journal article
Protein adsorption on nanoparticles: model development using computer simulation
JOURNAL OF PHYSICS-CONDENSED MATTER, 28(41).
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.
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
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.
2015 journal article
Effects of Hydrophobic Macromolecular Crowders on Amyloid beta (16-22) Aggregation
BIOPHYSICAL JOURNAL, 109(1), 124–134.
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 *
2015 journal article
LCST Behavior is Manifested in a Single Molecule: Elastin-Like polypeptide (VPGVG)n
BIOMACROMOLECULES, 17(1), 111–118.
Contributors: , Y. Yingling n , N. Li n & B. Zhao n n
2015 journal article
Modeling nanoparticle wrapping or translocation in bilayer membranes
NANOSCALE, 7(34), 14505–14514.
2015 journal article
Proteinlike Copolymers as Encapsulating Agents for Small-Molecule Solutes
LANGMUIR, 31(11), 3518–3526.
2015 journal article
Simulation Study of Hydrophobically Modified Chitosan as an Oil Dispersant Additive
JOURNAL OF PHYSICAL CHEMISTRY B, 119(23), 6979–6990.
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).
2014 journal article
Amino Acid Signature Enables Proteins to Recognize Modified tRNA
Biochemistry, 53(7), 1125–1133.
2014 journal article
Disclination lines at homogeneous and heterogeneous colloids immersed in a chiral liquid crystal
SOFT MATTER, 10(30), 5489–5502.
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.
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.
2014 journal article
Impact of sequence on the molecular assembly of short amyloid peptides
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 82(7), 1469–1483.
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*
2014 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.
2014 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.
2014 chapter
Properties of DNA
In Handbook of Nanomaterials Properties (pp. 1125–1157).
2014 journal article
Wrapping of nanoparticles by membranes
ADVANCES IN COLLOID AND INTERFACE SCIENCE, 208, 214–224.
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.
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.
2013 journal article
Nanoconfinement-Induced Structures in Chiral Liquid Crystals
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14(9), 17584–17607.
2013 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.
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 *
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.
2012 journal article
Influence of temperature on formation of perfect tau fragment fibrils using PRIME20/DMD simulations
PROTEIN SCIENCE, 21(10), 1514–1527.
2012 journal article
Structural transitions and oligomerization along polyalanine fibril formation pathways from computer simulations
Proteins, 80(6), 1582–1597.
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.
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.
2011 journal article
Encapsulation Efficiency and Micellar Structure of Solute-Carrying Block Copolymer Nanoparticles
MACROMOLECULES, 44(13), 5443–5451.
2011 journal article
Fibrillization Propensity for Short Designed Hexapeptides Predicted by Computer Simulation
JOURNAL OF MOLECULAR BIOLOGY, 416(4), 598–609.
2011 journal article
Phase Separation Dynamics for a Polymer Blend Compatibilized by Protein-like Copolymers: A Monte Carlo Simulation
MACROMOLECULES, 44(20), 8284–8293.
2011 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 *
2011 journal article
Spontaneous Formation of Twisted Aβ16-22 Fibrils in Large-Scale Molecular-Dynamics Simulations
Biophysical Journal, 101(10), 2493–2501.
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.
2010 journal article
Extending the PRIME model for protein aggregation to all 20 amino acids
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 78(14), 2950–2960.
2010 journal article
Protein-Like Copolymers (PLCs) as Compatibilizers for Homopolymer Blends
Macromolecules, 43(11), 5149–5157.
2010 journal article
Self-assembly in binary mixtures of dipolar colloids: Molecular dynamics simulations
JOURNAL OF CHEMICAL PHYSICS, 133(6).
2010 journal article
Simulation of Mechanically-Assembled Monolayers In Poor Solvent Using Discontinuous Molecular Dynamics
MACROMOLECULES, 43(6), 3072–3080.
2010 journal article
Simulation of Micelle Formation in the Presence of Solutes
LANGMUIR, 26(19), 15135–15141.
2009 journal article
Bicontinuous gels formed by self-assembly of dipolar colloid particles
SOFT MATTER, 6(3), 480–484.
2009 journal article
Design of copolymers with tunable randomness using discontinuous molecular dynamics simulation
Macromolecules, 42(22), 9063–9071.
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
2008 journal article
Simulation of mechanically assembled monolayers and polymers in good solvent using discontinuous molecular dynamics
MACROMOLECULES, 41(17), 6573–6581.
2008 journal article
Solid-liquid phase behavior of ternary mixtures
AICHE JOURNAL, 54(7), 1886–1894.
2008 journal article
Thermodynamic and kinetic origins of Alzheimer's and related diseases: a chemical engineer's perspective
AICHE JOURNAL, 54(8), 1956–1962.
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).
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
2007 journal article
Obtaining concentration profiles from computer simulation structure factors
MACROMOLECULES, 40(8), 2629–2632.
2007 chapter
Simulations of Protein Aggregation
In Misbehaving Proteins (pp. 47–77).
2007 journal article
Solid-liquid phase equilibria for mixtures containing diatomic Lennard-Jones molecules
Fluid Phase Equilibria, 262(1-2), 1–13.
2007 journal article
Theoretical study of kinetics of zipping phenomena in biomimetic polymers
PHYSICAL REVIEW E, 76(1).
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.
2006 article
Computational approaches to fibril structure and formation
AMYLOID, PRIONS, AND OTHER PROTEIN AGGREGATES, PT B, Vol. 412, pp. 338–365.
2006 journal article
Computer Simulation Study of Molecular Recognition in Model DNA Microarrays
Biophysical Journal, 91(6), 2227–2236.
2006 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.
2006 journal article
Side-chain interactions determine amyloid formation by model polyglutamine peptides in molecular dynamics simulations
BIOPHYSICAL JOURNAL, 90(12), 4574–4584.
2006 review
Spontaneous fibril formation by polyalanines; Discontinuous molecular dynamics simulations
[Review of ]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128(6), 1890–1901.
2006 journal article
Spontaneous formation of annular structures observed in molecular dynamics simulations of polyglutamine peptides
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 30(3), 215–218.
2006 journal article
Vapor-liquid phase equilibria for mixtures containing diatomic Lennard-Jones molecules
FLUID PHASE EQUILIBRIA, 241(1-2), 175–185.
2005 journal article
Adsorption of comb copolymers on weakly attractive solid surfaces
JOURNAL OF CHEMICAL PHYSICS, 123(6).
2005 journal article
Computer simulation of block copolymer/nanoparticle composites
MACROMOLECULES, 38(7), 3007–3016.
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).
2005 journal article
Designing pattern-recognition surfaces for selective adsorption of copolymer sequences using lattice Monte Carlo simulation
PHYSICAL REVIEW LETTERS, 94(7).
2005 journal article
Kinetics of fibril formation by polyalanine peptides
JOURNAL OF BIOLOGICAL CHEMISTRY, 280(10), 9074–9082.
2005 journal article
Parametric studies of interaction strengths in polymer/CO2 systems: Discontinuous molecular dynamics Simulations
LANGMUIR, 21(16), 7579–7587.
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.
2005 journal article
The dynamics of single chains within a model polymer melt
The Journal of Chemical Physics, 122(11), 114902.
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.
2004 journal article
Box length search algorithm for molecular simulation of systems containing periodic structures
JOURNAL OF CHEMICAL PHYSICS, 120(4), 2049–2055.
2004 journal article
Effect of pressure on the complete phase behavior of binary mixtures
AICHE JOURNAL, 50(1), 215–225.
2004 journal article
Effect of the solid phase on the global phase behavior of Lennard-Jones mixtures
AICHE JOURNAL, 50(8), 1948–1960.
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.
2004 journal article
Molecular simulation of binary vapour-liquid equilibria with components differing largely in volatility
MOLECULAR PHYSICS, 102(3), 301–317.
2004 journal article
P1-265 Fibril formation simulations using discontinuous molecular dynamics
Neurobiology of Aging, 25, S171.
2004 journal article
Phase behavior in model homopolymer/CO2 and surfactant/CO2 systems: Discontinuous molecular dynamics simulations
LANGMUIR, 20(20), 8559–8568.
2004 journal article
Phase diagrams describing fibrillization by polyalanine peptides
BIOPHYSICAL JOURNAL, 87(6), 4122–4134.
2004 journal article
Solvent effects on the conformational transition of a model polyalanine peptide
Protein Science, 13(11), 2909–2924.
2003 journal article
Dynamic phase transitions in thin ferromagnetic films
PHYSICAL REVIEW B, 67(9).
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.
2003 journal article
Exchange anisotropy and the dynamic phase transition in thin ferromagnetic Heisenberg films
PHYSICAL REVIEW E, 68(4).
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.
2003 journal article
Global phase diagram for monomer/dimer mixtures
FLUID PHASE EQUILIBRIA, 204(1), 85–106.
2003 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.
2003 journal article
Nanofibrillar networks in poly(ethyl methacrylate) and its silica nanocomposites
JOURNAL OF PHYSICAL CHEMISTRY B, 107(42), 11633–11642.
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.
2003 journal article
The molecular structure and intermolecular interactions of 1,3: 2,4-dibenzylidene-D-sorbitol
Molecular Physics, 101(19), 3017–3027.
2003 journal article
The molecular structure and intermolecular interactions of 1,3:2,4-dibenzylidene-D-sorbitol
Molecular Physics, 101(19), 3017–3027.
2003 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.
2002 journal article
Computer simulation of copolymer phase behavior