Towards a universal method for calculating hydration free energies: A 3D reference interaction site model with partial molar volume correction

David S. Palmer, Andrey I. Frolov, Ekaterina L. Ratkova, Maxim V. Fedorov

Research output: Contribution to journalArticlepeer-review

109 Citations (Scopus)

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).

Original languageEnglish
Article number492101
JournalJournal of Physics Condensed Matter
Volume22
Issue number49
DOIs
Publication statusPublished - 15 Dec 2010
Externally publishedYes

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