New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

<p>Abstract</p> <p>Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular receptors. Here, we propose a new solvation free energy...

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Bibliographic Details
Main Authors: Choi Hwanho, Kang Hongsuk, Park Hwangseo
Format: Article
Language:English
Published: BMC 2013-02-01
Series:Journal of Cheminformatics
Subjects:
Solvation free energy
Self-solvation
Solvent-contact model
Genetic algorithm
Atomic parameters
Online Access:http://www.jcheminf.com/content/5/1/8

Internet

http://www.jcheminf.com/content/5/1/8

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