作者
Shuangliang Zhao, Rosa Ramirez, Rodolphe Vuilleumier, Daniel Borgis
发表日期
2011/5/21
期刊
The Journal of chemical physics
卷号
134
期号
19
出版商
AIP Publishing
简介
A classical density functional theory approach to solvation in molecular solvent is presented. The solvation properties of an arbitrary solute in a given solvent, both described by a molecular force field, can be obtained by minimization of a position and orientation-dependent free-energy density functional. In the homogeneous reference fluid approximation, limited to two-body correlations, the unknown excess term of the functional approximated by the angular-dependent direct correlation function of the pure solvent. We show that this function can be extracted from a preliminary MD simulation of the pure solvent by computing the angular-dependent pair distribution function and solving subsequently the molecular Ornstein-Zernike equation using a discrete angular representation. The corresponding functional can then be minimized in the presence of an arbitrary solute on a three-dimensional cubic grid for positions …
引用总数
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学术搜索中的文章
S Zhao, R Ramirez, R Vuilleumier, D Borgis - The Journal of chemical physics, 2011