S. LeGrand

Most-cited papers

Accelerating Molecular Dynamic Simulation on Graphics Processing Units
M. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston +5 more
2009Journal of Computational Chemistry548 citations Open access
Semantic Scholar
GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features
Tai-Sung Lee, D. Cerutti, D. Mermelstein, Charles Lin +6 more
2018Journal of Chemical Information and Modeling433 citations Open access
Semantic Scholar
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
A. Acharya, R. Agarwal, M. Baker, J. Baudry +45 more
2020Journal of Chemical Information and Modeling147 citations Open access
Semantic Scholar
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research
S. LeGrand, A. Scheinberg, A. Tillack, M. Thavappiragasam +11 more
2020ACM International Conference on Bioinformatics, Computational Biology and Biomedicine65 citations Open access
Semantic Scholar
High-throughput virtual laboratory for drug discovery using massive datasets
Jens Glaser, J. Vermaas, D. Rogers, J. Larkin +8 more
2021The international journal of high performance computing applications43 citations
Semantic Scholar
Amber 2015, University of California, San Francisco
D. Case, J. Berryman, Robin M. Betz, D. Cerutti +36 more
201538 citations
Semantic Scholar
Benchmarking the Performance of Irregular Computations in AutoDock-GPU Molecular Docking
Leonardo Solis-Vasquez, A. Tillack, D. Santos-Martins, Andreas Koch +2 more
2021Parallel Computing29 citations Open access
Semantic Scholar
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
A. Acharya, R. Agarwal, M. Baker, J. Baudry +47 more
2020Journal of Chemical Information and Modeling14 citations Open access
Semantic Scholar
The Effectiveness of a two-Layer Neural Network for Recommendations
Oleg Rybakov, Vijai Mohan, Avishkar Misra, S. LeGrand +7 more
2018International Conference on Learning Representations7 citations
Semantic Scholar