Charge Transfer through Single and Double-strand DNAs : Theoretical Analysis Based on Molecular Orbital Calculations

We investigated the charge transfer through single- and double-strand DNAs by molecular dynamics (MD) and molecular orbital (MO) methods. The stable structures of DNAs in water solvent were obtained by MD calculations. The energy levels and distributions of frontier molecular orbitals related to cha...

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Bibliographic Details
Published in:Journal of Computer Aided Chemistry 2004, Vol.5, pp.52-61
Main Authors: Dedachi, Ken-ichi, Natsume, Takayuki, Tanaka, Shigenori, Higuchi, Takatoshi, Kurita, Noriyuki
Format: Article
Language:English
Subjects:
Charge transfer
current-voltage characteristics
Deoxyribonucleic acid
DNA
DNA charge transfer
DNA chip
Energy levels
frontier molecular orbital
Mathematical analysis
Molecular dynamics
molecular dynamics method
molecular orbital calculation
Molecular orbitals
Molecular structure
Solvents
transfer integral
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Summary:We investigated the charge transfer through single- and double-strand DNAs by molecular dynamics (MD) and molecular orbital (MO) methods. The stable structures of DNAs in water solvent were obtained by MD calculations. The energy levels and distributions of frontier molecular orbitals related to charge transfer were analyzed in detail by the semiemprical MO method. Furthermore, from the energy levels, the transfer integrals for a hole and an electron between DNA bases were estimated. Finally, we obtained the current-voltage characteristics in single- and double-strand DNAs based on these results. The calculated results are qualitatively in agreement with the experimental results.
ISSN:1345-8647
1345-8647
DOI:10.2751/jcac.5.52