A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge.
Mahdi GhorbaniPhillip S. HudsonMichael R. JonesFélix AviatRubén Meana-PañedaJeffery B. KlaudaBernard R. BrooksPublished in: J. Comput. Aided Mol. Des. (2021)