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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.

SUBMITTER: Truchon JF 

PROVIDER: S-EPMC3953892 | biostudies-other | 2014 Mar

REPOSITORIES: biostudies-other

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A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.

Truchon Jean-François JF   Pettitt B Montgomery BM   Labute Paul P  

Journal of chemical theory and computation 20140114 3


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  ...[more]

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