Author

Scott LeGrand

Observed names: LeGrand, Scott, Scott Le Grand, Scott Legrand

Observed institutions: Amazon (United States), Nvidia (United States)

OpenAlex ID: A5063252571

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

2013 · Romelia Salomon-Ferrer, Andreas W. Götz, et al. · Journal of Chemical Theory and Computation · 3,428

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

2012 · Andreas W. Götz, Mark J. Williamson, et al. · Journal of Chemical Theory and Computation · 2,082

PDF

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

2015 · Chad W. Hopkins, Scott Le Grand, et al. · Journal of Chemical Theory and Computation · 1,379

SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations

2012 · Scott Le Grand, Andreas W. Götz, et al. · Computer Physics Communications · 1,085

Parallel Computing Experiences with CUDA

2008 · Michael Garland, Scott Le Grand, et al. · IEEE Micro · 573

Accelerating molecular dynamic simulation on graphics processing units

2009 · Mark S. Friedrichs, Peter Eastman, et al. · Journal of Computational Chemistry · 531

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

2018 · Tai-Sung Lee, David S. Cerutti, et al. · Journal of Chemical Information and Modeling · 494

Amber 2021: Reference Manual

2021 · David A. Case, Hasan Metin Aktulga, et al. · Open Repository and Bibliography (University of Luxembourg) · 165

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

2020 · Scott LeGrand, Aaron Scheinberg, et al. · ACM International Conference on Bioinformatics, Computational Biology, and Health Informatics (ACM-BCB) · 63

PDF

Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking

2021 · Leonardo Solis-Vasquez, Andreas F. Tillack, et al. · Parallel Computing · 49

High-throughput virtual laboratory for drug discovery using massive datasets

2021 · Jens Glaser, Josh V Vermaas, et al. · The International Journal of High Performance Computing Applications · 46

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

2020 · LeGrand, Scott, Scheinberg, Aaron, et al. · PubMed · 23

All I want for Christmas... is a CUDA ASIC

2017 · Scott Legrand

Works count: 15

Citation count: 9,955

H-index: 13

I10-index: 13