Charge localisation and hopping in DNA

被引：9

作者：

Boero, M. ^{[1
]}

Gervasio, F. L.

Parrinello, M.

机构：

[1] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki 3058577, Japan

[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan

[3] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

MOLECULAR SIMULATION | 2007年 / 33卷 / 1-2期

关键词：

DNA; charge transport; molecular dynamics; Car-Parrinello;

D O I：

10.1080/08927020601052849

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：

A set of full quantum and hybrid quantum mechanics/molecular mechanics simulations, performed on double-stranded DNA systems fully solvated, has provided for the first time a clear link between charge hopping and proton shift, offering a direct insight into the fundamental charge transfer process suggested by experiments.

引用

页码：57 / 60

页数：4

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