A detailed study of VESPA electrostatic potential-derived atomic charges

被引：18

作者：

Beck, B

Clark, T

Glen, RC

机构：

[1] UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, COMP CHEM CENTRUM, D-91052 ERLANGEN, GERMANY

[2] WELLCOME RES LABS, BECKENHAM BR3 3BS, KENT, ENGLAND

来源：

JOURNAL OF MOLECULAR MODELING | 1995年 / 1卷 / 04期

关键词：

computational chemistry; potential-derived charges; orientational and conformational dependence;

D O I：

10.1007/s008940050014

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：

VESPA, an improved semiempirical method for the calculation of electrostatic potential-derived atomic charges has been tested. It is shown that this approach is even less dependent upon molecular orientation than ''high density'' CHELPG ab initio ESP-derived charges. The conformational dependence of VESPA charges has been investigated for rotation around the C-N bond in formamide and 11 different conformers of glycerolphosphorylcholine. The results obtained are compared to the corresponding ab initio values. Finally, VESPA is used to calculate electrostatic potential-derived charges for bioorganic molecules. We discuss the abilities and the limitations of ESP charges in this area.

引用

页码：176 / 187

页数：12

共 26 条

[1] CHARGE CALCULATIONS IN MOLECULAR MECHANICS .4. A GENERAL-METHOD FOR CONJUGATED SYSTEMS [J].