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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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Detalles Bibliográficos
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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