Methyl dynamics in crystalline amino acids: MD and NMR. - David C. Chatfield; Alberto Augsten; Cassian D'Cunha; Sergio Ernesto Wong (J. Comput. Chem., 2003)

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines. - Xiaohua Zhang; Sergio Ernesto Wong; Felice C. Lightstone (J. Comput. Chem., 2013)

Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment. - Xiaohua Zhang; Sergio Ernesto Wong; Felice C. Lightstone (J. Chem. Inf. Model., 2014)

System-level analysis of metabolic trade-offs during anaerobic photoheterotrophic growth in Rhodopseudomonas palustris. - Ali Navid; Yongqin Jiao; Sergio Ernesto Wong; Jennifer Pett-Ridge (BMC Bioinform., 2019)

Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference. - Derek Jones; Hyojin Kim 001; Xiaohua Zhang; Adam T. Zemla; Garrett Stevenson; William D. Bennett; Dan Kirshner 001; Sergio Ernesto Wong; Felice C. Lightstone; Jonathan E. Allen (CoRR, 2020)

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)

Improved Protein-Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference. - Derek Jones; Hyojin Kim 001; Xiaohua Zhang; Adam T. Zemla; Garrett Stevenson; W. F. Drew Bennett; Daniel A. Kirshner; Sergio Ernesto Wong; Felice C. Lightstone; Jonathan E. Allen (J. Chem. Inf. Model., 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; 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)