Semiempirical MO calculations for double-strand DNA and its base-mismatched ones

To elucidate the effect of DNA base-mismatch on the DNA electronic conductivity, we investigated stable structures and electronic properties of double-strand DNA and its base-mismatched ones by semiempirical molecular orbital (MO) calculations. The efficient conditions for investigating DNA electron...

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Bibliographic Details
Published in:Journal of Computer Aided Chemistry 2003, Vol.4, pp.42-51
Main Authors: Natsume, Takayuki, Sengoku, Yasuo, Kurita, Noriyuki
Format: Article
Language:English
Subjects:
base mismatch
Deoxyribonucleic acid
DNA
DNA chip
Electronic properties
Electronics
Energy levels
frontier MO
Hole conductivity
Mathematical analysis
Molecular orbitals
Molecular structure
semiempirical MO method
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Summary:To elucidate the effect of DNA base-mismatch on the DNA electronic conductivity, we investigated stable structures and electronic properties of double-strand DNA and its base-mismatched ones by semiempirical molecular orbital (MO) calculations. The efficient conditions for investigating DNA electronic properties were proposed. The results indicate that the energy levels and distributions of the highest occupied MO and lowest unoccupied MO, which contribute to electron or hole conductivity, are not enough for describing the experimental results for DNA conductivity affected by base-mismatches.
ISSN:1345-8647
1345-8647
DOI:10.2751/jcac.4.42