EXTENDED ELECTRON DISTRIBUTIONS APPLIED TO THE MOLECULAR MECHANICS OF SOME INTERMOLECULAR INTERACTIONS

被引：121

作者：

VINTER, JG

机构：

[1] Cambridge Centre for Molecular Recognition, Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, Lensfield Road

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1994年 / 8卷 / 06期

关键词：

MOLECULAR MECHANICS; CHARGE; COULOMBIC ENERGY; INTERMOLECULAR INTERACTION;

D O I：

10.1007/BF00124013

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Extended electron distributions (XEDs) have been added to the molecular mechanics Coulombic term and applied to a selection of intermolecular interactions. The results from this approach have been compared with the commonly used atom-centred charges and more rigorous AM1-derived natural atom orbital point densities. The use of XEDs generally improves the simulation of experimental and ab initio results over the other two charge allocations and corrects geometries in those cases for which the others yield wrong results.

引用

页码：653 / 668

页数：16

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