A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer. - Francesco Di Natale; Harsh Bhatia; Timothy S. Carpenter; Chris Neale; Sara Kokkila Schumacher; Tomas Oppelstrup; Liam Stanton; Xiaohua Zhang; Shiv Sundram; Thomas R. W. Scogland; Gautham Dharuman; Michael P. Surh; et al. (SC, 2019)

High-throughput virtual screening of small molecule inhibitors for SARS-CoV-2 protein targets with deep fusion models. - Garrett A. Stevenson; Derek Jones; Hyojin Kim 001; W. F. Drew Bennett; Brian J. Bennion; Monica Borucki; Feliza Bourguet; Aidan Epstein; Magdalena Franco; Brooke Harmon; Stewart He; Max P. Katz; et al. (SC, 2021)

Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method. - Garrett A. Stevenson; Dan Kirshner 001; Brian J. Bennion; Yue Yang 034; Xiaohua Zhang; Adam T. Zemla; Marisa W. Torres; Aidan Epstein; Derek Jones; Hyojin Kim 001; W. F. Drew Bennett; Sergio Ernesto Wong; et al. (J. Chem. Inf. Model., 2023)

SurGBSA: Learning Representations From Molecular Dynamics Simulations. - Derek Jones; Yue Yang 034; Felice C. Lightstone; Niema Moshiri; Jonathan E. Allen; Tajana Simunic Rosing (CoRR, 2025)