Scott LeGrand

Accelerating molecular dynamic simulation on graphics processing units

Mark S. Friedrichs, Peter Eastman, Vishal Vaidyanathan et al. · Journal of Computational Chemistry · 2009 · 545 citations · Full text

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features

Tai‐Sung Lee, David S. Cerutti, Dan Mermelstein et al. · Journal of Chemical Information and Modeling · 2018 · 467 citations · Full text

Chemical Kinetics, Chemical Thermodynamics, Gpu-accelerated Molecular Dynamics +15

Amber 2021: Reference Manual

David A. Case, Hasan Metin Aktulga, Kellon Belfon et al. · Open Repository and Bibliography (University of Luxembourg) · 2021 · 171 citations

Data Management, Amber 2021, Standardization +1

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer

Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack et al. · 2020 · 51 citations · Full text

Engineering, Hit Identification, Molecular Biology +17

High-throughput virtual laboratory for drug discovery using massive datasets

Jens Gläser, Josh V. Vermaas, David Rogers et al. · The International Journal of High Performance Computing Applications · 2021 · 47 citations · Full text

Engineering, Hit Identification, Molecular Biology +22