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Computational discovery of high charge mobility self-assembling π-conjugated peptides

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Jiwei Min, Xi Rong, Jiaxing Zhang, Rongxin Su, Yuefei Wang and Wei Qi

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Effect of Core Oligomer Length on the Phase Behavior and Assembly of π-Conjugated Peptides

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Revealing the Sequence-Structure–Electronic Property Relation of Self-Assembling π-Conjugated Oligopeptides by Molecular and Quantum Mechanical Modeling

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Concentration-Driven Assembly and Sol–Gel Transition of π-Conjugated Oligopeptides

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Patchy Particle Model of the Hierarchical Self-Assembly of π-Conjugated Optoelectronic Peptides

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Rational Coarse-Grained Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes

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The Martini Model in Materials Science

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The Role of Hydrophobicity in the Stability and pH-Switchability of (RXDX)4 and Coumarin–(RXDX)4 Conjugate β-Sheets

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J. Phys. Chem. B, 2020
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Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation

Kirill Shmilovich, Rachael A. Mansbach, Hythem Sidky, Olivia E. Dunne, Sayak Subhra Panda, John D. Tovar and Andrew L. Ferguson

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Evidence for Prenucleated Fibrilogenesis of Acid-Mediated Self-Assembling Oligopeptides via Molecular Simulation and Fluorescence Correlation Spectroscopy

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In Silico Study of the Early Stages of Aggregation of β‐Sheet Forming Antimicrobial Peptide GL13K

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Molecular Modeling and Simulations of Peptide–Polymer Conjugates

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Top-down Multiscale Approach To Simulate Peptide Self-Assembly from Monomers

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