TOPOGRAPHY-DRIVEN ELECTROSTATIC CHARGE MODELS FOR MOLECULES

被引：13

作者：

GADRE, SR

SHRIVASTAVA, IH

机构：

[1] Department of Chemistry, University of Poona, Pune

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 204卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(93)90021-R

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 has been proposed for the generation of charge models for use in molecular interaction studies. These models have been developed so as to reproduce the essential topographical features of the corresponding ab initio molecular electrostatic potential. This has been achieved via the fitting of variable parameters in the model, such as point charges and their location, as well as the charge on the diffuse ''floating'' Gaussian, its exponent and center. Test applications to H2O and NH3 are reported.

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页码：350 / 358

页数：9

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