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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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Jeff Berens

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GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials.M. Eisenbach, J. Larkin, J. Lutjens, S. Rennich, and J. Rogers. Comput. Phys. Commun., (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)Performance of the RI-MP2 Fortran Kernel of GAMESS on GPUs via Directive-Based Offloading with Math Libraries.J. Kwack, C. Bertoni, B. Pham, and J. Larkin. WACCPD@SC, volume 12017 of Lecture Notes in Computer Science, page 91-113. Springer, (2019)Pre-exascale accelerated application development: The ORNL Summit experience.L. Luo, T. Straatsma, L. Aguilar-Suárez, R. Broer, D. Bykov, E. D'Azevedo, S. Faraji, K. Gottiparthi, C. de Graaf, J. Harris and 16 other author(s). IBM J. Res. Dev., 64 (3/4): 11:1-11:21 (2020)Supercomputing Pipelines Search for Therapeutics Against COVID-19.J. Vermaas, A. Sedova, M. Baker, S. Boehm, D. Rogers, J. Larkin, J. Glaser, M. Smith, O. Hernandez, and J. Smith. Comput. Sci. Eng., 23 (1): 7-16 (2021)A performance-portable nonhydrostatic atmospheric dycore for the energy exascale earth system model running at cloud-resolving resolutions.L. Bertagna, O. Guba, M. Taylor, J. Foucar, J. Larkin, A. Bradley, S. Rajamanickam, and A. Salinger. SC, page 92. IEEE/ACM, (2020)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)Power and Energy-efficiency Roofline Model for GPUs.M. Ghane, J. Larkin, L. Shi, S. Chandrasekaran, and M. Cheung. CoRR, (2018)Physics-based seismic hazard analysis on petascale heterogeneous supercomputers.Y. Cui, E. Poyraz, K. Olsen, J. Zhou, K. Withers, S. Callaghan, J. Larkin, C. Guest, D. Choi, A. Chourasia and 4 other author(s). SC, page 70:1-70:12. ACM, (2013)Massively parallel and linear-scaling algorithm for second-order Møller-Plesset perturbation theory applied to the study of supramolecular wires.T. Kjærgaard, P. Baudin, D. Bykov, J. Eriksen, P. Ettenhuber, K. Kristensen, J. Larkin, D. Lyakh, F. Pawlowski, A. Vose and 2 other author(s). Comput. Phys. Commun., (2017)

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Disambiguation of "Larkin, Jeff"

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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

Jeff Berens

Jeff Bezanson

Dennis Jeffrey

Jeff Jay

Jeff Tian

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Larkin, Jeff"

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

Jeff Berens

Jeff Bezanson

Dennis Jeffrey

Jeff Jay

Jeff Tian

Other publications of authors with the same name

Disambiguation

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