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 (https://doi.org/10.1088/0953-8984/22/49/492101)
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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).
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Item type: Article ID code: 35672 Dates: DateEvent15 December 2010PublishedSubjects: Science > Physics Department: Faculty of Science > Physics Depositing user: Pure Administrator Date deposited: 08 Nov 2011 13:15 Last modified: 22 Jun 2024 01:47 URI: https://strathprints.strath.ac.uk/id/eprint/35672