Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.
Salomé RiederBenjamin RiesKay SchallerCandide ChampionEmília P. BarrosPhilippe H. HünenbergerSereina RinikerPublished in: J. Chem. Inf. Model. (2022)