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

Palmer, David and Frolov, Andrey I. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2010) Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction. Journal of Physics: Condensed Matter, 22 (49). -. 492101. ISSN 0953-8984

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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, sigma = 0.99 kcal mol(-1) for a test set of 120 organic molecules).