Double proton coupled charge transfer in DNA

被引：51
作者：
Gervasio, Francesco Luigi
Boero, Mauro
Parrinello, Michele
机构：
[1] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland
[2] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki 3058576, Japan
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2006年 / 45卷 / 34期
关键词：
density functional calculations; DNA damage; electron transfer; molecular dynamics; nucleobases;
D O I：
10.1002/anie.200602106
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
(Figure Presented) Double or nothing: Large-scale density functional calculations are used to study the formation of a large polaron on three proximal guanines (see picture). The formation was observed by step by step following of a proton-coupled charge transfer. The role played by the double proton transfer and a new and unexpected role for the tautomers of G and C were found. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.
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收藏
页码：5606 / 5609
页数：4
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