Open AccessA Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
Author(s) -
Jean François Truchon,
B. Montgomery Pettitt,
Paul Labute
Publication year - 2014
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/ct4009359
Subject(s) - solvation , scaling , molecule , chemistry , function (biology) , implicit solvation , component (thermodynamics) , computational chemistry , thermodynamics , chemical physics , statistical physics , physics , geometry , mathematics , organic chemistry , evolutionary biology , biology
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.