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).
| Original language | English |
|---|---|
| Article number | 492101 |
| Pages (from-to) | - |
| Number of pages | 9 |
| Journal | Journal of Physics: Condensed Matter |
| Volume | 22 |
| Issue number | 49 |
| DOIs | |
| Publication status | Published - 15 Dec 2010 |
Keywords
- integral-equation theory
- solvation free-energy
- 3-dimensional molecule theory
- ligand-binding
- aqueous solutions
- force-field
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