The electronic structure evolution of DNA during its conformation transition process

文献情報

出版日 2008-06-26

DOI 10.1039/B804309D

インパクトファクター 3.676

著者

Chen Song, Yueyuan Xia, Mingwen Zhao, Xiangdong Liu, Jiling Li, Lijuan Li

原文を見る

要旨

We combined classical molecular dynamics (MD) simulation with ab initio calculations to study the electronic structure evolution of DNA during its conformation transition process. By using MD simulation, we obtained the conformation transition trajectory of an oligonucleotide poly(dC)-poly(dG), from which we selected a series of representative conformations and then performed ab initio calculations for these conformations to reveal their electronic structures. Counterintuitively, the results indicate that during the conformation transition process of DNA, thermal fluctuation plays a more important role than global conformation parameters in affecting the electronic structure of DNA.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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