MOLECULAR SOLVATION POTENTIAL - A NEW TOOL FOR THE QUANTUM-MECHANICAL DESCRIPTION OF HYDRATION IN ORGANIC AND BIOORGANIC MOLECULES

被引：45

作者：

ALHAMBRA, C

LUQUE, FJ

OROZCO, M

机构：

[1] FAC FARM BARCELONA,DEPT FARM,UNITAT FISICOQUIM,E-08028 BARCELONA,SPAIN

[2] UNIV BARCELONA,FAC QUIM,DEPT BIOQUIM,E-08028 BARCELONA,SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 10期

关键词：

D O I：

10.1021/j100010a018

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new method for the representation of interactions between solutes and their hydration waters is presented. The algorithm is based on a generalization of the molecular interaction potential. The method, after a careful parametrization of the van der Waals interactions between the solute and the waters, provides a very accurate quasi-quantum mechanical picture of the hydration characteristics of the solute. Some applications of the method to the study of hydration patterns of relevant molecules are reported.

引用

页码：3084 / 3092

页数：9

共 65 条

[1]

ALEMAN C, IN PRESS CHEM PHYS

[2] COMPARISON OF NDDO AND QUASI-AB INITIO APPROACHES TO COMPUTE SEMIEMPIRICAL MOLECULAR ELECTROSTATIC POTENTIALS [J].