title: Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.
abstract: We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol (- 1) for a test set of 120 organic molecules).
authors.affiliation: Max Planck Institute for Mathematics in the Sciences, Inselstrasse 22, DE-04103 Leipzig, Germany.
authors.forename: David S
authors.initials: DS
authors.lastname: Palmer
authors.forename: Andrey I
authors.initials: AI
authors.lastname: Frolov
authors.forename: Ekaterina L
authors.initials: EL
authors.lastname: Ratkova
authors.forename: Maxim V
authors.initials: MV
authors.lastname: Fedorov