Potential energy of the smoothed surface of a molecule in its interaction with a solvent

被引：0
|
作者：
Lekomtsev, A. S. [1 ]
Chernyshev, I. V. [1 ]
机构：
[1] Volgograd State Univ, Volgograd 400062, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2006年 / 76卷 / 04期
基金：
俄罗斯基础研究基金会;
关键词：
D O I：
10.1134/S1070363206040049
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A procedure was developed for calculating the potential of the smoothed surface of a solute molecule in its interaction with the solvent. The potential map of the smoothed surface was calculated for a series of molecules, including those containing various heteroatoms. A method was suggested for calculating the averaged potential of the solute molecule surface, taking into account the dynamics of solvation. The total energy of interaction of a solute molecule with the surrounding solvent was estimated.
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页码：517 / 522
页数：6
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