ON THE SUITABILITY OF SEMIEMPIRICAL CALCULATIONS AS SOURCES OF FORCE-FIELD PARAMETERS

被引：23

作者：

ALEMAN, C ^{[1
]}

OROZCO, M ^{[1
]}

机构：

[1] UNIV BARCELONA,FAC QUIM,DEPT BIOQUIM & FISIOL,MARTI & FRANQUES 1,E-08028 BARCELONA,SPAIN

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1992年 / 6卷 / 04期

关键词：

FORCE FIELDS; FORCE FIELD PARAMETRIZATION; MOLECULAR MECHANICS; SEMIEMPIRICAL METHODS; MOLECULAR MODELING;

D O I：

10.1007/BF00125943

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：

The suitability of Dewar's Hamiltonians as a source of bonded force field parameters is explored from the comparison analysis between up to 270 semiempirically derived force field parameters and experimentally derived values reported in some of the most popular force fields. From the statistical analysis of the results, some general conclusions about the semiempirical parametrization are formulated.

引用

页码：331 / 348

页数：18

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