Carol K. Hall

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.

De novo discovery of peptide-based affinity ligands for the fab fragment of human immunoglobulin G

JOURNAL OF CHROMATOGRAPHY A, 1669.

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.

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.

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.

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.

Autobiography of Carol K. Hall Preface

Hall, C. K. (2021, October 21). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 125, pp. 11343–11349.

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.

De novo design of peptides that coassemble into beta sheet-based nanofibrils

SCIENCE ADVANCES, 7(36).

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.

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.

Keith E. Gubbins: A retrospective

AICHE JOURNAL, 67(3).

Membrane morphologies induced by mixtures of arc-shaped particles with opposite curvature

SOFT MATTER, 17(2), 268–275.

Molecular simulation study of 3,4-dihydroxyphenylalanine in the context of underwater adhesive design

JOURNAL OF CHEMICAL PHYSICS, 154(14).

On the liquid demixing of water plus elastin-like polypeptide mixtures: bimodal re-entrant phase behaviour

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(10), 5936–5944.

Structural insights into peptide self-assembly using photo-induced crosslinking experiments and discontinuous molecular dynamics

AICHE JOURNAL, 67(3).

A ChemE Grows in Brooklyn

ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 11, Vol. 11, pp. 1–22.

A multiscale coarse-grained model to predict the molecular architecture and drug transport properties of modified chitosan hydrogels

SOFT MATTER, 16(47).

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.

Charge guides pathway selection in beta-sheet fibrillizing peptide co-assembly

COMMUNICATIONS CHEMISTRY, 3(1).

Clustering and Phase Separation in Mixtures of Dipolar and Active Particles in an External Field

LANGMUIR, 36(23), 6378–6387.

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.

Dynamical self-assembly of dipolar active Brownian particles in two dimensions

SOFT MATTER, 16(9), 2208–2223.

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.

In Silico Discovery and Validation of Neuropeptide-Y-Binding Peptides for Sensors

JOURNAL OF PHYSICAL CHEMISTRY B, 124(1), 61–68.

Molecular complementarity and structural heterogeneity within co-assembled peptide beta-sheet nanofibers

NANOSCALE, 12(7), 4506–4518.

Novel peptide ligands for antibody purification provide superior clearance of host cell protein impurities

JOURNAL OF CHROMATOGRAPHY A, 1625.

Characterising the throat diameter of through-pores in network structures using a percolation criterion

MOLECULAR PHYSICS, 117(23-24), 3614–3622.

Differential Misfolding Properties of Glaucoma-Associated Olfactomedin Domains from Humans and Mice

BIOCHEMISTRY, 58(13), 1718–1727.

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).

Peter Cummings - a pillar in the field of statistical mechanics and molecular simulation FOREWORD

MOLECULAR PHYSICS, Vol. 117, pp. 3479–3483.

Tailoring the Chemical Modification of Chitosan Hydrogels to Fine-Tune the Release of a Synergistic Combination of Chemotherapeutics

BIOMACROMOLECULES, 20(8), 3126–3141.

Thermodynamic phase diagram of amyloid-β (16–22) peptide

Proceedings of the National Academy of Sciences, 116(6), 2091–2096.

Advancing Peptide-Based Biorecognition Elements for Biosensors Using in-Silico Evolution

ACS SENSORS, 3(5), 1024–1031.

Computational Study of DNA-Cross-Linked Hydrogel Formation for Drug Delivery Applications

MACROMOLECULES, 51(23), 9758–9768.

Development of a simple coarse-grained DNA model for analysis of oligonucleotide complex formation

MOLECULAR SIMULATION, 44(12), 1004–1015.

Fibrillation of A-Beta Peptides in Presence of Phenolic Inhibitors: Coarse-Grained Simulations

Biophysical Journal, 114(3), 431a.

Phase diagrams of mixtures of dipolar rods and discs

SOFT MATTER, 14(38), 7894–7905.

Seeding and cross-seeding fibrillation of N-terminal prion protein peptides PrP(120-144)

Protein Science, 27(7), 1304–1313.

Selectivity of Glycine for Facets on Gold Nanoparticles

JOURNAL OF PHYSICAL CHEMISTRY B, 122(13), 3491–3499.

Simulations and Experiments Delineate Amyloid Fibrilization by Peptides Derived from Glaucoma-Associated Myocilin

JOURNAL OF PHYSICAL CHEMISTRY B, 122(22), 5845–5850.

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.

Aggregation of amphipathic peptides at an aqueous-organic interface using coarse-grained simulations

MOLECULAR SIMULATION, 43(17), 1448–1458.

Allosteric effects of gold nanoparticles on human serum albumin

NANOSCALE, 9(1), 380–390.

Amyloid Beta Aggregation in the Presence of Naturally-Derived Inhibitors

Biophysical Journal, 112(3), 365a.

Extended Concerted Rotation Technique Enhances the Sampling Efficiency of the Computational Peptide-Design Algorithm

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(11), 5709–5720.

Formation of limit-periodic structures by quadrupole particles confined to a triangular lattice

PHYSICAL REVIEW E, 95(1).

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.

Nanoparticle-induced assembly of hydrophobically modified chitosan

MOLECULAR SIMULATION, 43(9), 664–674.

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).

Predicting the Fluid-Phase Behavior of Aqueous Solutions of ELP (VPGVG) Sequences Using SAFT-VR

Langmuir, 33(42), 11733–11745.

Preface to the Tribute to Keith E. Gubbins, Pioneer in the Theory of Liquids Special Issue

Langmuir, 33(42), 11095–11101.

Simulation study on the structural properties of colloidal particles with offset dipoles

SOFT MATTER, 13(17), 3134–3146.

The Impact of Colloidal Surface-Anchoring on the Smectic A Phase

LANGMUIR, 33(9), 2222–2234.

A Discontinuous Potential Model for Protein–Protein Interactions

In Foundations of Molecular Modeling and Simulation (pp. 1–20).

A novel model for smectic liquid crystals: Elastic anisotropy and response to a steady-state flow

JOURNAL OF CHEMICAL PHYSICS, 145(16).

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.

Binding Preferences of Amino Acids for Gold Nanoparticles: A Molecular Simulation Study

LANGMUIR, 32(31), 7888–7896.

Capillary Bridging as a Tool for Assembling Discrete Clusters of Patchy Particles

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138(45), 14948–14953.

Development of a Coarse-Grained Model of Chitosan for Predicting Solution Behavior

JOURNAL OF PHYSICAL CHEMISTRY B, 120(29), 7253–7264.

Dock 'n roll: folding of a silk-inspired polypeptide into an amyloid-like beta solenoid

SOFT MATTER, 12(16), 3721–3729.

Effect of Monomer Sequence and Degree of Acetylation on the Self-Assembly and Porosity of Chitosan Networks in Solution

MACROMOLECULES, 49(14), 5281–5290.

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.

George Stell (1933-2014) Obituary

Ciach, A., Hall, C., Kahl, G., & Lomba, E. (2016, October 19). JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 28.

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.

LCST Behavior is Manifested in a Single Molecule: Elastin-Like polypeptide (VPGVG)n

BIOMACROMOLECULES, 17(1), 111–118.

Multidirectional colloidal assembly in concurrent electric and magnetic fields

SOFT MATTER, 12(37), 7747–7758.

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.

Protein adsorption on nanoparticles: model development using computer simulation

JOURNAL OF PHYSICS-CONDENSED MATTER, 28(41).

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.

The effect of charge separation on the phase behavior of dipolar colloidal rods

SOFT MATTER, 12(22), 4932–4943.

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.

Effects of Hydrophobic Macromolecular Crowders on Amyloid beta (16-22) Aggregation

BIOPHYSICAL JOURNAL, 109(1), 124–134.

Generic model for tunable colloidal aggregation in multidirectional fields

SOFT MATTER, 11(37), 7356–7366.

Modeling nanoparticle wrapping or translocation in bilayer membranes

NANOSCALE, 7(34), 14505–14514.

Molecular recognition mechanism of peptide chain bound to the tRNA(Lys3) anticodon loop in silico

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 33(1), 14–27.

Phase Separation Behavior of Mixed Lipid Systems at Neutral and Low pH: Coarse-Grained Simulations with DMD/LIME

LANGMUIR, 31(3), 1086–1094.

Proteinlike Copolymers as Encapsulating Agents for Small-Molecule Solutes

LANGMUIR, 31(11), 3518–3526.

Simulation Study of Hydrophobically Modified Chitosan as an Oil Dispersant Additive

JOURNAL OF PHYSICAL CHEMISTRY B, 119(23), 6979–6990.

Structural Conversion of A beta(17-42) Peptides from Disordered Oligomers to U-Shape Protofilaments via Multiple Kinetic Pathways

PLOS COMPUTATIONAL BIOLOGY, 11(5).

Amino Acid Signature Enables Proteins to Recognize Modified tRNA

Biochemistry, 53(7), 1125–1133.

Disclination lines at homogeneous and heterogeneous colloids immersed in a chiral liquid crystal

SOFT MATTER, 10(30), 5489–5502.

Effects of Macromolecular Crowding on Amyloid Beta (16-22) Aggregation Using Coarse-Grained Simulations

JOURNAL OF PHYSICAL CHEMISTRY B, 118(47), 13513–13526.

Gelation and Cross-Linking in Multifunctional Thiol and Multifunctional Acrylate Systems Involving an in Situ Comonomer Catalyst

MACROMOLECULES, 47(2), 821–829.

Impact of sequence on the molecular assembly of short amyloid peptides

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 82(7), 1469–1483.

Molecular Description of the LCST Behavior of an Elastin-Like Polypeptide

BIOMACROMOLECULES, 15(10), 3522–3530.

Properties of DNA

In Handbook of Nanomaterials Properties (pp. 1125–1157).

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.

Wrapping of nanoparticles by membranes

ADVANCES IN COLLOID AND INTERFACE SCIENCE, 208, 214–224.

Effect of Protein-like Copolymers Composition on the Phase Separation Dynamics of a Polymer Blend: A Monte Carlo Simulation

MACROMOLECULES, 46(10), 4207–4214.

Molecular Dynamics Simulations of DPPC Bilayers Using "LIME", a New Coarse-Grained Model

JOURNAL OF PHYSICAL CHEMISTRY B, 117(17), 5019–5030.

Nanoconfinement-Induced Structures in Chiral Liquid Crystals

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14(9), 17584–17607.

Two-dimensional colloidal networks induced by a uni-axial external field

SOFT MATTER, 9(8), 2518–2524.

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.

Fibrillization Propensity for Short Designed Hexapeptides Predicted by Computer Simulation

JOURNAL OF MOLECULAR BIOLOGY, 416(4), 598–609.

Influence of temperature on formation of perfect tau fragment fibrils using PRIME20/DMD simulations

PROTEIN SCIENCE, 21(10), 1514–1527.

Phase diagram of two-dimensional systems of dipole-like colloids

SOFT MATTER, 8(5), 1521–1531.

Structural transitions and oligomerization along polyalanine fibril formation pathways from computer simulations

Proteins, 80(6), 1582–1597.

Computer simulation study of amyloid fibril formation by palindromic sequences in prion peptides

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 79(7), 2132–2145.

Effect of copolymer compatibilizer sequence on the dynamics of phase separation of immiscible binary homopolymer blends

SOFT MATTER, 7(22), 10620–10630.

Encapsulation Efficiency and Micellar Structure of Solute-Carrying Block Copolymer Nanoparticles

MACROMOLECULES, 44(13), 5443–5451.

Phase Separation Dynamics for a Polymer Blend Compatibilized by Protein-like Copolymers: A Monte Carlo Simulation

MACROMOLECULES, 44(20), 8284–8293.

Spontaneous Formation of Twisted A beta(16-22) Fibrils in Large-Scale Molecular-Dynamics Simulations

BIOPHYSICAL JOURNAL, 101(10), 2493–2501.

Bicontinuous gels formed by self-assembly of dipolar colloid particles

SOFT MATTER, 6(3), 480–484.

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.

Extending the PRIME model for protein aggregation to all 20 amino acids

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 78(14), 2950–2960.

Protein-Like Copolymers (PLCs) as Compatibilizers for Homopolymer Blends

Macromolecules, 43(11), 5149–5157.

Self-assembly in binary mixtures of dipolar colloids: Molecular dynamics simulations

JOURNAL OF CHEMICAL PHYSICS, 133(6).

Simulation of Mechanically-Assembled Monolayers In Poor Solvent Using Discontinuous Molecular Dynamics

MACROMOLECULES, 43(6), 3072–3080.

Simulation of Micelle Formation in the Presence of Solutes

LANGMUIR, 26(19), 15135–15141.

Design of copolymers with tunable randomness using discontinuous molecular dynamics simulation

Macromolecules, 42(22), 9063–9071.

Phase diagram for stimulus-responsive materials containing dipolar colloidal particles

PHYSICAL REVIEW E, 77(3).

Simulation of mechanically assembled monolayers and polymers in good solvent using discontinuous molecular dynamics

MACROMOLECULES, 41(17), 6573–6581.

Solid-liquid phase behavior of ternary mixtures

AICHE JOURNAL, 54(7), 1886–1894.

Thermodynamic and kinetic origins of Alzheimer's and related diseases: a chemical engineer's perspective

AICHE JOURNAL, 54(8), 1956–1962.

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).

Effects of chain length on the aggregation of model polyglutamine peptides: Molecular dynamics simulations

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 66(1), 96–109.

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).

Obtaining concentration profiles from computer simulation structure factors

MACROMOLECULES, 40(8), 2629–2632.

Simulations of Protein Aggregation

In Misbehaving Proteins (pp. 47–77).

Solid-liquid phase equilibria for mixtures containing diatomic Lennard-Jones molecules

Fluid Phase Equilibria, 262(1-2), 1–13.

Theoretical Study of Kinetics of Hybridization in DNA Microarrays

Physical Review E, 76, 011915.

Theoretical study of kinetics of zipping phenomena in biomimetic polymers

PHYSICAL REVIEW E, 76(1).

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.

Computational approaches to fibril structure and formation

AMYLOID, PRIONS, AND OTHER PROTEIN AGGREGATES, PT B, Vol. 412, pp. 338–365.

Computer Simulation Study of Molecular Recognition in Model DNA Microarrays

Biophysical Journal, 91(6), 2227–2236.

Side-chain interactions determine amyloid formation by model polyglutamine peptides in molecular dynamics simulations

BIOPHYSICAL JOURNAL, 90(12), 4574–4584.

Spontaneous fibril formation by polyalanines; Discontinuous molecular dynamics simulations

[Review of ]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128(6), 1890–1901.

Spontaneous formation of annular structures observed in molecular dynamics simulations of polyglutamine peptides

COMPUTATIONAL BIOLOGY AND CHEMISTRY, 30(3), 215–218.

Vapor-liquid phase equilibria for mixtures containing diatomic Lennard-Jones molecules

FLUID PHASE EQUILIBRIA, 241(1-2), 175–185.

Adsorption of comb copolymers on weakly attractive solid surfaces

JOURNAL OF CHEMICAL PHYSICS, 123(6).

Computer simulation of block copolymer/nanoparticle composites

MACROMOLECULES, 38(7), 3007–3016.

Computer simulation study of pattern transfer in AB diblock copolymer film adsorbed on a heterogeneous surface

JOURNAL OF CHEMICAL PHYSICS, 123(12).

Designing pattern-recognition surfaces for selective adsorption of copolymer sequences using lattice Monte Carlo simulation

PHYSICAL REVIEW LETTERS, 94(7).

Kinetics of fibril formation by polyalanine peptides

JOURNAL OF BIOLOGICAL CHEMISTRY, 280(10), 9074–9082.