GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research.
Scott LeGrandAaron ScheinbergAndreas F. TillackMathialakan ThavappiragasamJosh Vincent VermaasRupesh AgarwalJeff LarkinDuncan PooleDiogo Santos-MartinsLeonardo Solis-VasquezAndreas KochStefano ForliOscar R. HernandezJeremy C. SmithAda SedovaPublished in: BCB (2020)