Performance of various density functionals for the hydrogen bonds in DNA base pairs

被引：149

作者：

van der Wijst, Tushar

Guerra, Celia Fonseca

Swart, Marcel

Bickelhaupt, F. Matthias

机构：

[1] Vrije Univ Amsterdam, Scheikundig Lab, NL-1081 HV Amsterdam, Netherlands

[2] Univ Dortmund, Fachbereich Chem, Lehrstuhl Anorgan Chem 3, D-44227 Dortmund, Germany

[3] ICREA, E-08010 Barcelona, Catalonia, Spain

[4] Univ Girona, Inst Quim Computatac, E-17071 Girona, Catalonia, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 426卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.06.057

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：

We have investigated the performance of seven popular density functionals (B3LYP, BLYP, BP86, mPW, OPBE, PBE, PW91) for describing the geometry and stability of the hydrogen bonds in DNA base pairs. For the gas-phase situation, the hydrogen-bond lengths and strengths in the DNA pairs have been compared to the best ab initio results available in the literature (MP2). For a comparison with the crystallographic experiments, the first crystal-environment shell was taken into account in our DNA model systems. BP86 and PW91 excellently recover both the ab initio and experimental values. B3LYP consistently underestimates hydrogen-bond strengths and overestimates hydrogen-bond distances. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：415 / 421

页数：7

共 37 条

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