Parameterization of the hydration free energy computations for organic solutes in the framework of the implicit solvent model with the nonuniform dielectric function

Article ID	Journal	Published Year	Pages	File Type
5394278	Computational and Theoretical Chemistry	2013	5 Pages	PDF

Abstract

âº Parametrization of Smooth Boundary Continuum Model (SBCM) for water as solvent. âº Decomposition ÎGsolv of on polar, nonpolar and hydrophobic components. âº The comparison of calculated and experimental ÎGsolv (RMSD equal to 0.76).

Keywords

Hydration free energy Polarizable continuum model

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Parameterization of the hydration free energy computations for organic solutes in the framework of the implicit solvent model with the nonuniform dielectric function

Authors

Fedor Grigoriev, Mikhail Basilevsky, Leonid Gorb, Olha O. Brovarets, Alina Fedorenko, Dmytro M. Hovorun,