Ab initio electronic structure calculation of polymononucleotide, a model of B-type DNA

Hiroyuki Teramae, Yuriko Aoki

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

抄録

As an attempt at the electronic structure calculations of the B-type model-DNA, (poly-(guanine) poly-(cytosine)) double helix including sodium atoms as counter cations, 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. At the level of 6-31G basis sets, energy band structures were calculated for the polymers with and without sugar and sodium phosphate and found that the difference is very large when excluding the sodium phosphate. We also calculated the four single helix polymers in order to compare these band structures with the double helix polymononucleotide. The difference is not small especially for the guanine-citosine polymer.

本文言語英語
ホスト出版物のタイトルInternational Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018
編集者Theodore E. Simos, Zacharoula Kalogiratou, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
出版社American Institute of Physics Inc.
ISBN(電子版)9780735417663
DOI
出版ステータス出版済み - 11 30 2018
イベントInternational Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018 - Thessaloniki, ギリシャ
継続期間: 3 14 20183 18 2018

出版物シリーズ

名前AIP Conference Proceedings
2040
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 2018, ICCMSE 2018
Countryギリシャ
CityThessaloniki
Period3/14/183/18/18

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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