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
preprint: [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.