Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe H-bonding in DNA base pairs; Comparison with ab initio results

被引：38

作者：

Hobza, P

Hubalek, F

Kabelac, M

Mejzlik, P

Sponer, J

Vondrasek, J

机构：

[1] MASARYK UNIV,FAC INFORMAT,BRNO 60200,CZECH REPUBLIC

[2] ACAD SCI CZECH REPUBL,INST ORGAN CHEM & BIOCHEM,PRAGUE 16610 6,CZECH REPUBLIC

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 257卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)00537-4

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：

Various empirical potentials (AMBER 3.0, AMBER 4.1, CHARMM 23, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, PM3, MNDO/M) were tested to reproduce the ab initio MP2 stabilization energies of DNA H-bonded base pairs (26 different base pairs). The best performance of an empirical potential is exhibited by AMBER 4.1 and of semi-empirical quantum chemical methods by MNDO/M.

引用

页码：31 / 35

页数：5

共 20 条

[1]

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[2]

BLIZNYUK AA, 1988, ZH STRUCT KHIMII, V29, P31

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