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

David Palmer, Andrey I. Frolov, Ekaterina L. Ratkova, Maxim V. Fedorov

Research output: Contribution to journalArticle

79 Citations (Scopus)

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).

LanguageEnglish
Article number492101
Pages-
Number of pages9
JournalJournal of Physics: Condensed Matter
Volume22
Issue number49
DOIs
Publication statusPublished - 15 Dec 2010

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Hydration
Density (specific gravity)
Free energy
hydration
free energy
interactions
Molecules
Integral equations
integral equations
molecules
Liquids
liquids
predictions
Experiments

Keywords

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

Cite this

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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.

In: Journal of Physics: Condensed Matter, Vol. 22, No. 49, 492101, 15.12.2010, p. -.

Research output: Contribution to journalArticle

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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

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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

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