title: A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
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.
authors.affiliation: Chemical Computing Group Inc. , 1010 Sherbrooke Street West, Suite 910, Montréal, Québec, Canada , H3A 2R7.
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Truchon
authors.affiliation: Biochemistry and Molecular Biology, University of Texas Medical Branch , Galveston, Texas 77555, United States of America.
authors.forename: B Montgomery
authors.initials: BM
authors.lastname: Pettitt
authors.affiliation: Chemical Computing Group Inc. , 1010 Sherbrooke Street West, Suite 910, Montréal, Québec, Canada , H3A 2R7.
authors.forename: Paul
authors.initials: P
authors.lastname: Labute