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

87 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).

Original languageEnglish
Article number492101
Pages (from-to)-
Number of pages9
JournalJournal of Physics: Condensed Matter
Volume22
Issue number49
DOIs
Publication statusPublished - 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