Charge transfer in single- and double-strand DNAs: Theoretical analysis based on molecular orbital method

被引:6
作者
Dedachi, Kenichi
Natsume, Takayuki
Nakatsu, Taisuke
Ishikawa, Yasuyuki
Kurita, Noriyuki
机构
[1] Toyohashi Univ Technol, Dept Knowledge Based Informat Engn, Toyohashi, Aichi 4418580, Japan
[2] Univ Puerto Rico, Dept Chem, Rio Piedras, PR 00931 USA
关键词
DNA chip; molecular dynamics simulation; molecular orbital calculation; DNA charge transfer; current-voltage property;
D O I
10.1002/qua.21126
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
Electrochemical DNA chips determine the sequence of DNA bases by detecting the change in charge conductivity through single- or double-strand DNA. Experimentally, double-strand DNAs were found to conduct much greater electric current than single-strand DNAs. To gain insight into the underlying mechanism leading to such a disparity in charge conductivity, the hole/electron conductivities in single- and double-strand DNAs were examined theoretically by molecular dynamics and molecular orbital (MO) calculations. The hole/electron transfer integrals between the neighboring DNA bases were estimated from the frontier MO energy levels. The current-voltage characteristics of single- and double-strand DNAs, derived from the transfer integrals and the site energy of each DNA base, are qualitatively in agreement with experiment. (c) 2006 Wiley Periodicals, Inc.
引用
收藏
页码:3270 / 3277
页数:8
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