A cavity corrected 3D-RISM functional for accurate solvation free energies

Jean François Truchon, B. Montgomery Pettitt, Paul Labute

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Abstract

We show that an Ng bridge function modified version of the three-dimensional reference interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict the hydration free energy (HFE) of a set of 504 organic molecules. To achieve this, a single unique constant parameter was adjusted to the computed HFE of single atom Lennard-Jones solutes. It is shown that 3D-RISM is relatively accurate at predicting the electrostatic component of the HFE without correction but requires a modification of the nonpolar contribution that originates in the formation of the cavity created by the solute in water. We use a free energy functional with the Ng scaling of the direct correlation function [Ng, K. C. J. Chem. Phys. 1974, 61, 2680]. This produces a rapid, reliable small molecule HFE calculation for applications in drug design.

Original languageEnglish (US)
Pages (from-to)934-941
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume10
Issue number3
DOIs
StatePublished - Mar 11 2014

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ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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