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

Hiroyuki Teramae, Yuriko Aoki

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Title of host publicationProceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
EditorsTheodore E. Simos, Theodore E. Simos, Theodore E. Simos, Theodore Monovasilis, Zacharoula Kalogiratou
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735415966
DOIs
Publication statusPublished - Nov 28 2017
EventInternational Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 - Thessaloniki, Greece
Duration: Apr 21 2017Apr 25 2017

Publication series

NameAIP Conference Proceedings
Volume1906
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
CountryGreece
CityThessaloniki
Period4/21/174/25/17

Fingerprint

deoxyribonucleic acid
electronic structure
orbitals
helices
conduction bands
crystals
guanines
screws
sugars
Brillouin zones
energy bands
counters
sodium
cations
polymers
symmetry
atoms
ions
electrons
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Teramae, H., & Aoki, Y. (2017). An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA. In T. E. Simos, T. E. Simos, T. E. Simos, T. Monovasilis, & Z. Kalogiratou (Eds.), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 [030023] (AIP Conference Proceedings; Vol. 1906). American Institute of Physics Inc.. https://doi.org/10.1063/1.5012302

An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA. / Teramae, Hiroyuki; Aoki, Yuriko.

Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. ed. / Theodore E. Simos; Theodore E. Simos; Theodore E. Simos; Theodore Monovasilis; Zacharoula Kalogiratou. American Institute of Physics Inc., 2017. 030023 (AIP Conference Proceedings; Vol. 1906).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Teramae, H & Aoki, Y 2017, An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA. in TE Simos, TE Simos, TE Simos, T Monovasilis & Z Kalogiratou (eds), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017., 030023, AIP Conference Proceedings, vol. 1906, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017, Thessaloniki, Greece, 4/21/17. https://doi.org/10.1063/1.5012302
Teramae H, Aoki Y. An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA. In Simos TE, Simos TE, Simos TE, Monovasilis T, Kalogiratou Z, editors, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. American Institute of Physics Inc. 2017. 030023. (AIP Conference Proceedings). https://doi.org/10.1063/1.5012302
Teramae, Hiroyuki ; Aoki, Yuriko. / An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA. Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. editor / Theodore E. Simos ; Theodore E. Simos ; Theodore E. Simos ; Theodore Monovasilis ; Zacharoula Kalogiratou. American Institute of Physics Inc., 2017. (AIP Conference Proceedings).
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