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

Hiroyuki Teramae, Yuriko Aoki

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

Abstract

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.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018
EditorsTheodore E. Simos, Zacharoula Kalogiratou, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735417663
DOIs
Publication statusPublished - Nov 30 2018
EventInternational Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018 - Thessaloniki, Greece
Duration: Mar 14 2018Mar 18 2018

Publication series

NameAIP Conference Proceedings
Volume2040
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018
CountryGreece
CityThessaloniki
Period3/14/183/18/18

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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