Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network.
Junchao XiaWilliam F. FlynnEmilio GallicchioKeith UplingerJonathan D. ArmstrongStefano ForliArthur J. OlsonRonald M. LevyPublished in: J. Chem. Inf. Model. (2019)