138 citations · 224 across the 2 of their papers we have counts for
2 papers
cs.DC2022★ 138 cited
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design
Carsten Kutzner, Christian Kniep, Austin Cherian +4
We assess costs and efficiency of state-of-the-art high performance cloud computing compared to a traditional on-premises compute cluster. Our use case are atomistic simulations ca…
q-bio.BM2021★ 86 cited
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks
David F. Hahn, Christopher I. Bayly, Hannah E. Bruce Macdonald +8
Free energy calculations are rapidly becoming indispensable in structure-enabled drug discovery programs. As new methods, force fields, and implementations are developed, assessing…