Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design

Gapsys, VytautasVytautasGapsysHahn, David F.David F.HahnTresadern, GaryGaryTresadernMobley, David L.David L.MobleyRampp, MarkusMarkusRamppde Groot, Bert L.Bert L.de Groot2022-04-012022-04-012022https://resolver.sub.uni-goettingen.de/purl?gro-2/105949enPre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Designjournal_article10.1021/acs.jcim.1c01445