Strong scaling of general-purpose molecular dynamics simulations on GPUs. - Jens Glaser; Trung Dac Nguyen; Joshua A. Anderson; Pak Lui; Filippo Spiga; Jaime A. Millan; David C. Morse; Sharon C. Glotzer (Comput. Phys. Commun., 2015)

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. - Atanu Acharya; Rupesh Agarwal; Matthew B. Baker; Jérôme Baudry; Debsindhu Bhowmik; Swen Böhm; Kendall G. Byler; Sam Yen-Chi Chen; Leighton Coates; Connor J. Cooper; Omar Demerdash; Isabella Daidone; et al. (J. Chem. Inf. Model., 2020)

Scaling SQL to the Supercomputer for Interactive Analysis of Simulation Data. - Jens Glaser; Felipe Aramburú; William Malpica; Benjamín Hernández; Matthew B. Baker; Rodrigo Aramburú (SMC, 2021)

Supercomputing Pipelines Search for Therapeutics Against COVID-19. - Josh Vincent Vermaas; Ada Sedova; Matthew B. Baker; Swen Boehm; David M. Rogers 001; Jeff Larkin; Jens Glaser; Micholas Dean Smith; Oscar R. Hernandez; Jeremy C. Smith (Comput. Sci. Eng., 2021)

High-throughput virtual laboratory for drug discovery using massive datasets. - Jens Glaser; Josh Vincent Vermaas; David M. Rogers 001; Jeff Larkin; Scott LeGrand; Swen Boehm; Matthew B. Baker; Aaron Scheinberg; Andreas F. Tillack; Mathialakan Thavappiragasam; Ada Sedova; Oscar R. Hernandez (Int. J. High Perform. Comput. Appl., 2021)

Language models for the prediction of SARS-CoV-2 inhibitors. - Andrew E. Blanchard; John Gounley; Debsindhu Bhowmik; Mayanka Chandra Shekar; Isaac Lyngaas; Shang Gao 008; Junqi Yin; Aristeidis Tsaris; Feiyi Wang; Jens Glaser (Int. J. High Perform. Comput. Appl., 2022)

Automating Genetic Algorithm Mutations for Molecules Using a Masked Language Model. - Andrew E. Blanchard; Mayanka Chandra Shekar; Shang Gao 008; John Gounley; Isaac Lyngaas; Jens Glaser; Debsindhu Bhowmik (IEEE Trans. Evol. Comput., 2022)

tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking. - Darren J. Hsu; Russell B. Davidson; Ada Sedova; Jens Glaser (J. Chem. Inf. Model., 2023)

TwoFold: Highly accurate structure and affinity prediction for protein-ligand complexes from sequences. - Darren J. Hsu; Hao Lu 001; Aditya Kashi; Michael A. Matheson; John Gounley; Feiyi Wang; Wayne Joubert; Jens Glaser (Int. J. High Perform. Comput. Appl., 2023)

Adaptive language model training for molecular design. - Andrew E. Blanchard; Debsindhu Bhowmik; Zachary R. Fox; John Gounley; Jens Glaser; Belinda S. Akpa; Stephan Irle (J. Cheminformatics, 2023)