The structure of Watson-Crick DNA base pairs obtained by MP2 optimization

被引：43
作者：
Kurita, N
Danilov, VI
Anisimov, VM
机构：
[1] Toyohashi Univ Technol, Dept Knowledge Based Informat Engn, Toyohashi, Aichi 4418580, Japan
[2] Natl Acad Sci Ukraine, Inst Mol Biol & Genet, UA-03143 Kiev, Ukraine
[3] Univ Maryland, Sch Pharm, Dept Pharmaceut Sci, Baltimore, MD 21201 USA
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 404卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2005.01.087
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：
The isolated G-C and A-T canonical Watson-Crick DNA base-pairs were optimized by the second-order Moller-Plesset (MP2) method with the 6-311G(d), 6-311G(d,p), 6-311G(2d,p), 6-311G(2df,p) and 6-311G(2df,pd) basis sets. The G-C base pair is found to have an intrinsically nonplanar geometry, while A-T has a planar geometry. The obtained nonplanar geometry of G-C was compared with the experimental as well as previous calculated results to discuss the importance of the nonplanarity of DNA base pairs. The obtained interaction energies between DNA bases vary from -25.29 to -28.88 (G-C) and from -12.34 to -14.94 (A-T) kcal/ mol, depending on the basis sets used here. (C) 2005 Elsevier B.V. All rights reserved.
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页码：164 / 170
页数：7
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