| Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021 | 5119 | 2021 |
| Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit solvent particle mesh Ewald R Salomon-Ferrer, AW Gotz, D Poole, S Le Grand, RC Walker Journal of chemical theory and computation 9 (9), 3878-3888, 2013 | 2952 | 2013 |
| Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. Generalized born AW Götz, MJ Williamson, D Xu, D Poole, S Le Grand, RC Walker Journal of chemical theory and computation 8 (5), 1542, 2012 | 1408 | 2012 |
| SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations S Le Grand, AW Götz, RC Walker Computer Physics Communications 184 (2), 374-380, 2013 | 1024 | 2013 |
| Long-time-step molecular dynamics through hydrogen mass repartitioning CW Hopkins, S Le Grand, RC Walker, AE Roitberg Journal of chemical theory and computation 11 (4), 1864-1874, 2015 | 960 | 2015 |
| Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. Generalized born AW Gotz, MJ Williamson, D Xu, D Poole, S Le Grand, RC Walker Journal of chemical theory and computation 8 (5), 1542-1555, 2012 | 827 | 2012 |
| Parallel computing experiences with CUDA M Garland, S Le Grand, J Nickolls, J Anderson, J Hardwick, S Morton, ... IEEE micro 28 (4), 13-27, 2008 | 773 | 2008 |
| Accelerating molecular dynamic simulation on graphics processing units MS Friedrichs, P Eastman, V Vaidyanathan, M Houston, S Legrand, ... Journal of computational chemistry 30 (6), 864-872, 2009 | 678 | 2009 |
| GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features TS Lee, DS Cerutti, D Mermelstein, C Lin, S LeGrand, TJ Giese, ... Journal of chemical information and modeling 58 (10), 2043-2050, 2018 | 335 | 2018 |
| Rapid approximation to molecular surface area via the use of Boolean logic and look‐up tables SM Le Grand, KM Merz Jr Journal of Computational Chemistry 14 (3), 349-352, 1993 | 164 | 1993 |
| A force field for monosaccharides and (1→ 4) linked polysaccharides TM Glennon, YJ Zheng, SM Le Grand, BA Shutzberg, KM Merz Jr Journal of computational chemistry 15 (9), 1019-1040, 1994 | 150 | 1994 |
| Broad-phase collision detection with CUDA LEG Scott GPU gems 3, 697-722, 2007 | 144 | 2007 |
| The application of the genetic algorithm to the minimization of potential energy functions SM Le Grand, KM Merz Journal of Global Optimization 3, 49-66, 1993 | 109 | 1993 |
| Local moves: An efficient algorithm for simulation of protein folding A Elofsson, SM Le Grand, D Eisenberg Proteins: Structure, Function, and Bioinformatics 23 (1), 73-82, 1995 | 85 | 1995 |
| A study of combined structure/sequence profiles A Elofsson, D Fischer, DW Rice, SM Le Grand, D Eisenberg Folding and Design 1 (6), 451-461, 1996 | 73 | 1996 |
| GPU-accelerated drug discovery with docking on the summit supercomputer: Porting, optimization, and application to COVID-19 research S LeGrand, A Scheinberg, AF Tillack, M Thavappiragasam, JV Vermaas, ... Proceedings of the 11th ACM international conference on bioinformatics …, 2020 | 72 | 2020 |
| Conformational preferences for hydroxyl groups in substituted tetrahydropyrans YJ Zheng, SM Le Grand, KM Merz Jr Journal of computational chemistry 13 (6), 772-791, 1992 | 42 | 1992 |
| High-throughput virtual laboratory for drug discovery using massive datasets J Glaser, JV Vermaas, DM Rogers, J Larkin, S LeGrand, S Boehm, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 41 | 2021 |
| Controlling access to memory resources shared among parallel synchronizable threads SM Le Grand US Patent 8,108,659, 2012 | 38 | 2012 |
| Performing an occurence count of radices SM Le Grand US Patent 8,094,157, 2012 | 32 | 2012 |
Ross C WalkerVerified email at sdsc.edu
