### 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

## Fingerprint Dive into the research topics of 'Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction'. Together they form a unique fingerprint.

## Cite this

*Journal of Physics: Condensed Matter*,

*22*(49), -. [492101]. https://doi.org/10.1088/0953-8984/22/49/492101