Electronic states of mixed base pairs systems of dna and the effect of base composition and sequences on the band structures using screw axis translational symmetry

Peng Xie, Hiroyuki Teramae, Kai Liu, Yuriko Aoki

    Research output: Contribution to journalArticle

    7 Citations (Scopus)

    Abstract

    We perform the conventional band structure and local density of states (LDOS) calculations in the vicinity of the Fermi level at ab initio molecular orbital level with 6-31G base set for one DNA duplex with repeated mononucleotide sequences and four DNA duplexes with repeated dinucleotide sequences in B form neutralized by Na+. The LDOS of six other DNA duplexes with repeated trinucleotide sequences in the same states are analyzed. The obtained results are compared with those by the band calculations based on periodic boundary condition using screw axis symmetry. The investigations focused on the influence of the base composition and base sequence on the DNA conductivity. The band structure and LDOS calculation results indicated that base guanine is more important for DNA conductivity than the other bases, and DNA conductivity varies with base sequence of DNA. Moreover, poly (dG) • poly (dC) shows the best conductor in our DNA duplex models.

    Original languageEnglish
    Pages (from-to)489-496
    Number of pages8
    JournalInternational Journal of Quantum Chemistry
    Volume113
    Issue number4
    DOIs
    Publication statusPublished - Feb 15 2013

    Fingerprint

    Crystal symmetry
    Electronic states
    screws
    Band structure
    deoxyribonucleic acid
    DNA
    symmetry
    Chemical analysis
    electronics
    conductivity
    guanines
    Guanine
    Molecular orbitals
    Fermi level
    molecular orbitals
    conductors
    Boundary conditions
    boundary conditions

    All Science Journal Classification (ASJC) codes

    • Atomic and Molecular Physics, and Optics
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

    Cite this

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    title = "Electronic states of mixed base pairs systems of dna and the effect of base composition and sequences on the band structures using screw axis translational symmetry",
    abstract = "We perform the conventional band structure and local density of states (LDOS) calculations in the vicinity of the Fermi level at ab initio molecular orbital level with 6-31G base set for one DNA duplex with repeated mononucleotide sequences and four DNA duplexes with repeated dinucleotide sequences in B form neutralized by Na+. The LDOS of six other DNA duplexes with repeated trinucleotide sequences in the same states are analyzed. The obtained results are compared with those by the band calculations based on periodic boundary condition using screw axis symmetry. The investigations focused on the influence of the base composition and base sequence on the DNA conductivity. The band structure and LDOS calculation results indicated that base guanine is more important for DNA conductivity than the other bases, and DNA conductivity varies with base sequence of DNA. Moreover, poly (dG) • poly (dC) shows the best conductor in our DNA duplex models.",
    author = "Peng Xie and Hiroyuki Teramae and Kai Liu and Yuriko Aoki",
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    T1 - Electronic states of mixed base pairs systems of dna and the effect of base composition and sequences on the band structures using screw axis translational symmetry

    AU - Xie, Peng

    AU - Teramae, Hiroyuki

    AU - Liu, Kai

    AU - Aoki, Yuriko

    PY - 2013/2/15

    Y1 - 2013/2/15

    N2 - We perform the conventional band structure and local density of states (LDOS) calculations in the vicinity of the Fermi level at ab initio molecular orbital level with 6-31G base set for one DNA duplex with repeated mononucleotide sequences and four DNA duplexes with repeated dinucleotide sequences in B form neutralized by Na+. The LDOS of six other DNA duplexes with repeated trinucleotide sequences in the same states are analyzed. The obtained results are compared with those by the band calculations based on periodic boundary condition using screw axis symmetry. The investigations focused on the influence of the base composition and base sequence on the DNA conductivity. The band structure and LDOS calculation results indicated that base guanine is more important for DNA conductivity than the other bases, and DNA conductivity varies with base sequence of DNA. Moreover, poly (dG) • poly (dC) shows the best conductor in our DNA duplex models.

    AB - We perform the conventional band structure and local density of states (LDOS) calculations in the vicinity of the Fermi level at ab initio molecular orbital level with 6-31G base set for one DNA duplex with repeated mononucleotide sequences and four DNA duplexes with repeated dinucleotide sequences in B form neutralized by Na+. The LDOS of six other DNA duplexes with repeated trinucleotide sequences in the same states are analyzed. The obtained results are compared with those by the band calculations based on periodic boundary condition using screw axis symmetry. The investigations focused on the influence of the base composition and base sequence on the DNA conductivity. The band structure and LDOS calculation results indicated that base guanine is more important for DNA conductivity than the other bases, and DNA conductivity varies with base sequence of DNA. Moreover, poly (dG) • poly (dC) shows the best conductor in our DNA duplex models.

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