Direct hydroxide attack is a plausible mechanism for amidase antibody 43C9. - Lillian T. Chong; Pradipta Bandyopadhyay; Thomas S. Scanlan; Irwin D. Kuntz; Peter A. Kollman (J. Comput. Chem., 2003)

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics. - Lorenzo Casalino; Abigail C. Dommer; Zied Gaieb; Emília P. Barros; Terra Sztain; Surl-Hee Ahn; Anda Trifan; Alexander Brace; Anthony T. Bogetti; Austin Clyde; Heng Ma; Hyungro Lee; et al. (Int. J. High Perform. Comput. Appl., 2021)

Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories. - She Zhang; Jeffrey P. Thompson; Junchao Xia; Anthony T. Bogetti; Forrest York; A. Geoffrey Skillman; Lillian T. Chong; David N. LeBard (J. Chem. Inf. Model., 2022)

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. - Abigail C. Dommer; Lorenzo Casalino; Fiona L. Kearns; Mia A. Rosenfeld; Nicholas Wauer; Surl-Hee Ahn; John Russo 003; A. Sofia F. Oliveira; Clare Morris; Anthony T. Bogetti; Anda Trifan; Alexander Brace; et al. (Int. J. High Perform. Comput. Appl., 2023)

LPATH: A Semiautomated Python Tool for Clustering Molecular Pathways. - Anthony T. Bogetti; Jeremy M. G. Leung; Lillian T. Chong (J. Chem. Inf. Model., 2023)

WEDAP: A Python Package for Streamlined Plotting of Molecular Simulation Data. - Darian T. Yang; Lillian T. Chong (J. Chem. Inf. Model., 2024)

SHINE: Deterministic Many-to-Many Clustering of Molecular Pathways. - Lexin Chen; Jeremy M. G. Leung; Krisztina Zsigmond; Lillian T. Chong; Ramón Alain Miranda-Quintana (J. Chem. Inf. Model., 2025)