Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.
W. F. Drew BennettStewart HeCamille L. BilodeauDerek JonesDelin SunHyojin KimJonathan E. AllenFelice C. LightstoneHelgi I. IngólfssonPublished in: J. Chem. Inf. Model. (2020)