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

מאת LeGrand, Scott, Scheinberg, Aaron, Tillack, Andreas F., Thavappiragasam, Mathialakan, Vermaas, Josh V., Agarwal, Rupesh, Larkin, Jeff, Poole, Duncan, Santos-Martins, Diogo, Solis-Vasquez, Leonardo, Koch, Andreas, Forli, Stefano, Hernandez, Oscar, Smith, Jeremy C., Sedova, Ada
הוצא לאור ב ArXiv (2020)