Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs

Chem. J. Chinese Universities

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Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs

XU Zhong¹, LI Ning¹, CUI Yan-Ping¹, LIU Hong-Mei², WANG Hong-Bo¹, YE Yuan-Feng², ZHAO Jian-Wei^2*

1. College of Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China;
2. Key Laboratory of Analytical Chemistry for Life Science, Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, China

Received:2008-02-13 Revised:1900-01-01 Online:2009-03-10 Published:2009-03-10
Contact: ZHAO Jian-Wei

Abstract

Abstract: The theoretical investigations on the molecular geometry and electronic structure of the DNA base pairs A-T were carried out at B3LYP/6-31+G**//HF/6-31+G** level, with the influence of external electric field. The results show that the electric field affects hydrogen bonding and the binding energy. In addition, the electron transport calculation has also been performed by density functional method with non-equili-brium Green's function formalism. Slight molecular rectification has been observed and the favorite direction for electron transfer is from T to A.

Key words: Base pairs, Electric field, Polarization, Hydrogen bonding, Rectification

CLC Number:

O641

TrendMD:

XU Zhong¹, LI Ning¹, CUI Yan-Ping¹, LIU Hong-Mei², WANG Hong-Bo¹, YE Yuan-Feng², ZHAO Jian-Wei^2*. Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs
[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs

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