Harmonic Solvation Model (HSM) for Evaluation of Condensed-Phase Free Energy
نویسندگان
چکیده
منابع مشابه
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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 Computer Chemistry, Japan
سال: 2017
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2017-0038