An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA

Hiroyuki Teramae, Yuriko Aoki

研究成果: Chapter in Book/Report/Conference proceedingConference contribution

2 被引用数 (Scopus)

抄録

As an attempts at the electronic structure calculations of the B-type model-DNA, (poly-(guanine) poly-(cytosine)) double helix including sodium atoms as counter cation, hereafter referred as (poly-(dG)poly-(dC), double helix model polymer is performed by means of ab initio Hartree-Fock crystal orbital method adapting the screw axis-symmetry which results in great reduction of computational efforts. All sugar backbones and ions are included in the calculations. Energy band structures are calculated at 3-21G and 6-31G levels. It is significant that the bottom of the lowest conduction band at the Γ point of the first Brillouin zone has almost zero energy value. The effective masses of the hole and electron at the Γ point is 13.7 and 9.53. Both values are relatively large, therefore, the band conductions are expected not to be effective in this model-DNA backbone.

本文言語英語
ホスト出版物のタイトルProceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
編集者Theodore E. Simos, Theodore E. Simos, Theodore E. Simos, Theodore Monovasilis, Zacharoula Kalogiratou
出版社American Institute of Physics Inc.
ISBN(電子版)9780735415966
DOI
出版ステータス出版済み - 11 28 2017
イベントInternational Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 - Thessaloniki, ギリシャ
継続期間: 4 21 20174 25 2017

出版物シリーズ

名前AIP Conference Proceedings
1906
ISSN(印刷版)0094-243X
ISSN(電子版)1551-7616

その他

その他International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
国/地域ギリシャ
CityThessaloniki
Period4/21/174/25/17

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)

フィンガープリント

「An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル