MP2 and DFT studies of the DNA rare base pairs: The molecular mechanism of the spontaneous substitution mutations conditioned by tautomerism of bases

被引:91
作者
Danilov, VI
Anisimov, VM
Kurita, C
Hovorun, D
机构
[1] Toyohashi Univ Technol, Dept Knowledge Based Informat Engn, Toyohashi, Aichi 4418580, Japan
[2] Univ Maryland, Sch Pharm, Dept Pharmaceut Sci, Baltimore, MD 21201 USA
[3] Natl Acad Sci Ukraine, Inst Mol Biol & Genet, UA-03143 Kiev, Ukraine
关键词
D O I
10.1016/j.cplett.2005.06.123
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 investigated structures and electronic properties of DNA base pairs containing the lactim forms of guanine (G*) or thymine (T*) as well as the imino forms of cytosine (C*) or adenine (A*) by ab initio MP2 and DFT methods. The found stable structures of G*-T and G-T* base pairs are the nonplanar ones. The obtained formation energies indicate that G*-T and A-C* are more favorable than G-T* and A*-C. The nature of their hydrogen bonding was discussed based on the energy decomposition analysis of Morokuma-Kitaura and the reduced-variational-space methods to elucidate the possibility of the tautomerization of DNA base pairs. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码:285 / 293
页数:9
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