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

    研究成果: Contribution to journalArticle査読

    7 被引用数 (Scopus)

    抄録

    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.

    本文言語英語
    ページ(範囲)489-496
    ページ数8
    ジャーナルInternational Journal of Quantum Chemistry
    113
    4
    DOI
    出版ステータス出版済み - 2 15 2013

    All Science Journal Classification (ASJC) codes

    • 原子分子物理学および光学
    • 凝縮系物理学
    • 物理化学および理論化学

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