Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database
G. Duarte Ramos Matos, D. Y. Kyu, H. H. Loeffler, J. D. Chodera, M. R. Shirts, D. Mobley
The paper updates the FreeSolv database with calculated solvation free energies, enthalpies, and entropies using a single protocol and provides input files for molecular simulations.
bioRxiv · Jan 30, 2017Pharmacology & Toxicology