Accelerating molecular dynamic simulation on graphics processing units. - Mark S. Friedrichs; Peter K. Eastman; Vaidyanathan Vishal; Mike Houston; Scott LeGrand; Adam L. Beberg; Daniel L. Ensign; Christopher M. Bruns; Vijay S. Pande (J. Comput. Chem., 2009)

All I want for Christmas... is a CUDA ASIC. - Scott LeGrand (TIML@ISCA, 2017)

The Effectiveness of a two-Layer Neural Network for Recommendations. - Oleg Rybakov; Vijai Mohan; Avishkar Misra; Scott LeGrand; Rejith Joseph; Kiuk Chung; Siddharth Singh; Qian You; Eric T. Nalisnick; Leo Dirac; Runfei Luo (ICLR (Workshop), 2018)

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. - Tai-Sung Lee; David S. Cerutti; Dan Mermelstein; Charles Lin; Scott LeGrand; Timothy J. Giese; Adrian E. Roitberg; David A. Case; Ross C. Walker; Darrin M. York (J. Chem. Inf. Model., 2018)

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research. - Scott LeGrand; Aaron Scheinberg; Andreas F. Tillack; Mathialakan Thavappiragasam; Josh Vincent Vermaas; Rupesh Agarwal; Jeff Larkin; Duncan Poole; Diogo Santos-Martins; Leonardo Solis-Vasquez; Andreas Koch 001; Stefano Forli; et al. (BCB, 2020)

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)

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)

Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking. - Leonardo Solis-Vasquez; Andreas F. Tillack; Diogo Santos-Martins; Andreas Koch 001; Scott LeGrand; Stefano Forli (Parallel Comput., 2022)