Efficient and accurate calculations on the electronic structure of B -type poly(dG)poly(dC) DNA by elongation method: First step toward the understanding of the biological properties of aperiodic DNA

Yuuichi Orimoto, Feng Long Gu, Akira Imamura, Yuriko Aoki

研究成果: Contribution to journalArticle査読

32 被引用数 (Scopus)

抄録

Elongation method was applied to determine the electronic structures of B -type poly(dG)poly(dC) DNA at the ab initio molecular orbital level as a first step toward the calculation of aperiodic DNA. The discrepancy in total energy between the elongation method and a conventional calculation was negligibly small in the order of 10-8 hartreeat. for 14 G-C base pair model. The local density of states for 10 G-C base pair model estimated by the elongation method well reproduced the results by the conventional calculation. It was found that the band gap of the whole system is mainly due to the energy difference between the valence band of guanine and the conduction band of cytosine. Moreover, the electron transfer path through stacking G-C base pairs rather than sugar-phosphate backbones has been confirmed by the authors' calculations.

本文言語英語
論文番号215104
ジャーナルJournal of Chemical Physics
126
21
DOI
出版ステータス出版済み - 2007

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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