期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 22, 期 49, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/22/49/492101
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资金
- Deutsche Forschungsgemeinschaft (DFG)-German Research Foundation [FE 1156/2-1]
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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