Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach. - Surl-Hee Ahn; Benjamin R. Jagger; Rommie E. Amaro (J. Chem. Inf. Model., 2020)

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)

#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)

Targeting Tuberculosis: Novel Scaffolds for Inhibiting Cytochrome bd Oxidase. - Christian Seitz; Surl-Hee Ahn; Haixin Wei; Matson Kyte; Gregory M. Cook; Kurt L. Krause; James Andrew McCammon (J. Chem. Inf. Model., 2024)

Regulatory Interactions between APOBEC3B N- and C-Terminal Domains. - Mac Kevin E. Braza; Özlem Demir; Surl-Hee Ahn; Clare Morris; Carla Calvó-Tusell; Kelly L. McGuire; Bárbara de la Peña Avalos; Michael A. Carpenter; Yanjun Chen; Lorenzo Casalino; Hideki Aihara; Mark A. Herzik; et al. (J. Chem. Inf. Model., 2025)