Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database

Guilherme Duarte Ramos MatosDaisy Y. KyuHannes H. LoefflerJohn D. ChoderaMichael R. ShirtsDavid Mobley
Journal of Chemical Engineering Datain press. [DOI] [bioRxiv] [GitHub]

We review alchemical methods for computing solvation free energies and present an update (version 0.5) to the FreeSolv database of experimental and calculated hydration free energies of neutral compounds.