W. F. Drew Bennett, Stewart He, Camille L. Bilodeau, Derek Jones, Delin Sun, HyoJin Kim, Jonathan E. Allen, Felice C. Lightstone, Helgi I. Ingólfsson. Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning. Journal of Chemical Information and Computer Sciences, 60(11):5375-5381, 2020. [doi]
Abstract is missing.