Carol K. Hall

Directed Assembly of Magnetic Colloidal Rods in an External Field

Dorsey, M. A., & Hall, C. K. (2025, February 6). LANGMUIR, Vol. 2.

<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.

Biophysics-guided uncertainty-aware deep learning uncovers high-affinity plastic-binding peptides

Alshehri, A. S., Bergman, M. T., You, F., & Hall, C. K. (2025, January 24). DIGITAL DISCOVERY, Vol. 1.

Design of parallel β-sheet nanofibrils using Monte Carlo search, coarse-grained simulations, and experimental testing

PROTEIN SCIENCE, 33(8).

Designing Microplastic-binding Peptides with a Variational Quantum Circuit-based Hybrid Quantum-Classical Approach

Science Advances.

Integrating biophysical modeling, quantum computing, and AI to discover plastic-binding peptides that combat microplastic pollution

PNAS NEXUS, 4(1).

Spatially Confined Assembly and Immobilization of Hierarchical Nanoparticle Architectures inside Microdroplets in Magnetic Fields

ACS Nano, 7.

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.

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.

Design of 8-mer Peptides that Block Clostridioides difficile Toxin A in Intestinal Cells

[BioRxiv preprint].

Design of 8-mer peptides that block <i>Clostridioides difficile</i> toxin A in intestinal cells

COMMUNICATIONS BIOLOGY, 6(1).

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.

In Silico Design and Analysis of Plastic-Binding Peptides

JOURNAL OF PHYSICAL CHEMISTRY B, 127(39), 8370–8381.

Programming co-assembled peptide nanofiber morphology via anionic amino acid type: Insights from molecular dynamics simulations

PLOS COMPUTATIONAL BIOLOGY, 19(12).

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.

Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19(24), 9457–9467.

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

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.

Sequence patterns and signatures: Computational and experimental discovery of amyloid-forming peptides

PNAS NEXUS, 1(5).

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 β-Sheet Peptide Coassemblies for Biomaterial Applications

The Journal of Physical Chemistry B, 125(50), 13599–13609.

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).

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.

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.

Clustering and phase separation in mixtures of dipolar and active particles

Soft Matter, 16(15), 3779–3791.

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.

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

SOFT MATTER, 17(2), 268–275.

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.

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

AICHE JOURNAL, 67(3).

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.

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

The Journal of Physical Chemistry B, 124(1), 61–68.

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.

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

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

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.

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

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

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.

Selectivity of Glycine for Facets on Gold Nanoparticles

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

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.

Allosteric effects of gold nanoparticles on human serum albumin

NANOSCALE, 9(1), 380–390.

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.

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.

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

BIOMACROMOLECULES, 17(1), 111–118.

Modeling nanoparticle wrapping or translocation in bilayer membranes

NANOSCALE, 7(34), 14505–14514.

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).