A NEW STRATEGY FOR THE REPRESENTATION OF ENVIRONMENT EFFECTS IN SEMIEMPIRICAL CALCULATIONS BASED ON DEWAR HAMILTONIANS

被引：54

作者：

NEGRE, M

OROZCO, M

LUQUE, FJ

机构：

[1] UNIV BARCELONA, FAC FARM,DEPT FARM,UNITAT FISICOQUIM, AVENIDA DIAGONAL S-N, E-08028 BARCELONA, SPAIN

[2] UNIV BARCELONA, FAC QUIN,DEPT BIOQUIM & FISIOL, E-08028 BARCELONA, SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 196卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)85924-Y

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 strategy for the computation of the properties of chemical systems in condensed media is presented. This strategy consists of the implementation of Tomasi's continuum model within the framework of Dewar's semi-empirical methods. Sample calculations evidence the ability of this strategy to predict not only thermodynamic quantities but also the influence of the environment on solute properties. The characteristics of this methodology make it a promising tool for the study of large biochemical systems.

引用

页码：27 / 36

页数：10

共 73 条

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[Anonymous], 1987, DYNAMICS PROTEINS NU

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