### 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).

Language | English |
---|---|

Article number | 492101 |

Pages | - |

Number of pages | 9 |

Journal | Journal of Physics: Condensed Matter |

Volume | 22 |

Issue number | 49 |

DOIs | |

Publication status | Published - 15 Dec 2010 |

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### Keywords

- integral-equation theory
- solvation free-energy
- 3-dimensional molecule theory
- ligand-binding
- aqueous solutions
- force-field

### Cite this

*Journal of Physics: Condensed Matter*,

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

}

*Journal of Physics: Condensed Matter*, vol. 22, no. 49, 492101, pp. -. https://doi.org/10.1088/0953-8984/22/49/492101

**Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.** / Palmer, David; Frolov, Andrey I.; Ratkova, Ekaterina L.; Fedorov, Maxim V.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

AU - Palmer, David

AU - Frolov, Andrey I.

AU - Ratkova, Ekaterina L.

AU - Fedorov, Maxim V.

PY - 2010/12/15

Y1 - 2010/12/15

N2 - 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).

AB - 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).

KW - integral-equation theory

KW - solvation free-energy

KW - 3-dimensional molecule theory

KW - ligand-binding

KW - aqueous solutions

KW - force-field

U2 - 10.1088/0953-8984/22/49/492101

DO - 10.1088/0953-8984/22/49/492101

M3 - Article

VL - 22

SP - -

JO - Journal of Physics: Condensed Matter

T2 - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 49

M1 - 492101

ER -