Spontaneous formation of annular structures observed in molecular dynamics simulations of polyglutamine peptides. - Alexander J. Marchut; Carol K. Hall (Comput. Biol. Chem., 2006)

A Discontinuous Potential Model for Protein-Protein Interactions. - Qing Shao; Carol K. Hall (FOMMS, 2015)

Structural Conversion of Aβ17-42 Peptides from Disordered Oligomers to U-Shape Protofilaments via Multiple Kinetic Pathways. - Mookyung Cheon; Carol K. Hall; Iksoo Chang (PLoS Comput. Biol., 2015)

Adding energy minimization strategy to peptide-design algorithm enables better search for RNA-binding peptides: Redesigned λ N peptide binds boxB RNA. - Xingqing Xiao; Michelle E. Hung; Joshua N. Leonard; Carol K. Hall (J. Comput. Chem., 2016)

Navigating in foldonia: Using accelerated molecular dynamics to explore stability, unfolding and self-healing of the β-solenoid structure formed by a silk-like polypeptide. - Binwu Zhao; Martien A. Cohen Stuart; Carol K. Hall (PLoS Comput. Biol., 2017)

Programming co-assembled peptide nanofiber morphology via anionic amino acid type: Insights from molecular dynamics simulations. - Xin Y. Dong; Renjie Liu; Dillon T. Seroski; Gregory A. Hudalla; Carol K. Hall (PLoS Comput. Biol., 2023)

De Novo Design of Multiple Microplastic-Binding Peptides with a Protein Language Model-Guided Generative Adversarial Network. - Siyuan Wang; Michael T. Bergman; Carol K. Hall; Fengqi You (J. Chem. Inf. Model., 2025)