A direct ab initio molecular dynamics (MD) study on the repair reactions of stacked thymine dimer

被引：12

作者：

Tachikawa, Hiroto ^{[1
]}

Kawabata, Hiroshi ^{[2
]}

机构：

[1] Hokkaido Univ, Grad Sch Engn, Div Mat Chem, Sapporo, Hokkaido 0608628, Japan

[2] Kyoto Univ, Dept Elect Sci & Engn, Nishikyo Ku, Kyoto 6158510, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 462卷 / 4-6期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/j.cplett.2008.07.107

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：

DNA repair reactions of the thymine dimer ( T) 2 following the hole capture have been investigated by means of direct ab initio molecular dynamics ( MD) method in order to elucidate the mechanism of repair processes of thymine dimer interacting with a photo-enzyme. The thymine dimer has two C-C single bonds between thymine rings at neutral state expressed by (T=T). After the hole capture of (T=T), one of the C-C bonds was preferentially broken, while the structure of (T=T)(+) was spontaneously changed to an intermediate having a C-C single bond expressed by (T-T)(+). Time scale of the C-C bond breaking and formation of the intermediate was estimated to be 60-180 fs. The mechanism of repair reactions of the thymine dimer was discussed on the basis of theoretical results. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：321 / 326

页数：6

共 25 条

[21] Ionization dynamics of trans-formanilide-H2O complexes:: A direct ab initio dynamics study [J].