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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, J. Vermaas, R. Agarwal, J. Larkin, D. Poole, D. Santos-Martins, L. Solis-Vasquez, A. Koch, S. Forli, O. Hernandez, J. Smith, and A. Sedova. BCB, page 43:1-43:10. ACM, (2020)

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Anneliese Legrand

Cyril Legrand

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Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking.L. Solis-Vasquez, A. Tillack, D. Santos-Martins, A. Koch, S. LeGrand, and S. Forli. Parallel Comput., (2022)High-throughput virtual laboratory for drug discovery using massive datasets.J. Glaser, J. Vermaas, D. Rogers, J. Larkin, S. LeGrand, S. Boehm, M. Baker, A. Scheinberg, A. Tillack, M. Thavappiragasam and 2 other author(s). Int. J. High Perform. Comput. Appl., (2021)Accelerating molecular dynamic simulation on graphics processing unitsM. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. Legrand, A. Beberg, D. Ensign, C. Bruns, and V. Pande. J. Comput. Chem., 30 (6): 864--872 (April 2009)PMID: 19191337.Accelerating molecular dynamic simulation on graphics processing units.M. Friedrichs, P. Eastman, V. Vishal, M. Houston, S. LeGrand, A. Beberg, D. Ensign, C. Bruns, and V. Pande. J. Comput. Chem., 30 (6): 864-872 (2009)GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.T. Lee, D. Cerutti, D. Mermelstein, C. Lin, S. LeGrand, T. Giese, A. Roitberg, D. Case, R. Walker, and D. York. J. Chem. Inf. Model., 58 (10): 2043-2050 (2018)Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.A. Acharya, R. Agarwal, M. Baker, J. Baudry, D. Bhowmik, S. Böhm, K. Byler, S. Chen, L. Coates, C. Cooper and 41 other author(s). J. Chem. Inf. Model., 60 (12): 5832-5852 (2020)The Effectiveness of a two-Layer Neural Network for Recommendations.O. Rybakov, V. Mohan, A. Misra, S. LeGrand, R. Joseph, K. Chung, S. Singh, Q. You, E. Nalisnick, L. Dirac and 1 other author(s). ICLR (Workshop), OpenReview.net, (2018)All I want for Christmas... is a CUDA ASIC.S. LeGrand. TIML@ISCA, page 6. ACM, (2017)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, J. Vermaas, R. Agarwal, J. Larkin, D. Poole, D. Santos-Martins, L. Solis-Vasquez and 5 other author(s). BCB, page 43:1-43:10. ACM, (2020)

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Disambiguation of "LeGrand, Scott"

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

Please choose a person to relate this publication to

Anneliese Legrand

Cyril Legrand

Friedrich Legrand

Birgitt Legrand

Pierrick Legrand

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "LeGrand, Scott"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research.

Please choose a person to relate this publication to

Anneliese Legrand

Cyril Legrand

Friedrich Legrand

Birgitt Legrand

Pierrick Legrand

Other publications of authors with the same name

Disambiguation

copy delete add this publication to your clipboard
community post
history of this post
URL
DOI
BibTeX
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APA
Chicago
DIN 1505
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GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research.