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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American
Chemical Society
2014
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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. |
format | Online Article Text |
id | pubmed-3953892 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | American
Chemical Society |
record_format | MEDLINE/PubMed |
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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