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

[Image: see text] 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 consta...

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Autores principales: Truchon, Jean-François, Pettitt, B. Montgomery, Labute, Paul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3953892/
https://www.ncbi.nlm.nih.gov/pubmed/24634616
http://dx.doi.org/10.1021/ct4009359
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author Truchon, Jean-François
Pettitt, B. Montgomery
Labute, Paul
author_facet Truchon, Jean-François
Pettitt, B. Montgomery
Labute, Paul
author_sort Truchon, Jean-François
collection PubMed
description [Image: see text] 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.
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spelling pubmed-39538922014-03-14 A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies Truchon, Jean-François Pettitt, B. Montgomery Labute, Paul J Chem Theory Comput [Image: see text] 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. American Chemical Society 2014-01-14 2014-03-11 /pmc/articles/PMC3953892/ /pubmed/24634616 http://dx.doi.org/10.1021/ct4009359 Text en Copyright © 2014 American Chemical Society Terms of Use (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html)
spellingShingle Truchon, Jean-François
Pettitt, B. Montgomery
Labute, Paul
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
title A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
title_full A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
title_fullStr A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
title_full_unstemmed A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
title_short A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
title_sort cavity corrected 3d-rism functional for accurate solvation free energies
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3953892/
https://www.ncbi.nlm.nih.gov/pubmed/24634616
http://dx.doi.org/10.1021/ct4009359
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