CUMULATIVE AND DISCRETE SIMILARITY ANALYSIS OF ELECTROSTATIC POTENTIALS AND FIELDS

被引：67

作者：

PETKE, JD

机构：

[1] Upjohn Laboratories, Kalamazoo, Michigan

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 08期

关键词：

D O I：

10.1002/jcc.540140808

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new index suitable for computing molecular similarity based upon the similarity of molecular properties such as electrostatic potentials or electrostatic fields is presented in two forms. For one form of the present index, general conditions are established for which a linear measure of similarity is obtained. An illustrative example is provided in which the electrostatic field and electrostatic potential of guanine obtained from different wave functions are compared. (C) 1993 by John Wiley & Sons, Inc.

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页码：928 / 933

页数：6

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