GROMACS in the cloud: A global supercomputer to speed up alchemical drug design

Abstract

We assess costs and efficiency of state-of-the-art high performance cloud computing and compare the results to traditional on-premises compute clusters. Our use case is atomistic simulations carried out with the GROMACS molecular dynamics (MD) toolkit with a particular focus on the alchemical protein-ligand binding free energy calculations. Biomolecular simulation is a challenging example of a