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Charge transfer in single‐ and double‐strand DNAs: Theoretical analysis based on molecular orbital method
Author(s) -
Dedachi Kenichi,
Natsume Takayuki,
Nakatsu Taisuke,
Ishikawa Yasuyuki,
Kurita Noriyuki
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21126
Subject(s) - charge (physics) , dna , double strand , chemistry , electron transfer , base pair , molecular orbital , electron , molecular physics , atomic physics , chemical physics , physics , molecule , dna damage , quantum mechanics , biochemistry , organic chemistry
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. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006