New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms
نویسندگان
چکیده
منابع مشابه
New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms
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 function through the improvement of the solvent-contact model, and test its applicability in estimating the solvation free energies o...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2013
ISSN: 1758-2946
DOI: 10.1186/1758-2946-5-8