結晶軌道法によるDNAのHartree-Fock計算の試み

• 寺前, 裕之

• 青木, 百合子

書誌事項

タイトル別名

• ケッショウ キドウホウ ニヨル DNA ノ Hartree-Fock ケイサン ノ ココロミ
• An Attempt at Theoretical Calculation of Electronic Structure of model-DNA

抄録

type:text

As an attempt at the electronic structure calculations of the B-type model-DNA, (poly-(guanine) poly-(cytosine)) model polymers is performed by means of ab initio 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. The effective mass of hole shows a relatively large value while that of electron shows a smaller value which suggests electron conduction in the DNA backbones.

日本コンピュータ化学会2016 秋季年会精選論文特集号

identifier:JOS-jccj.2016-0057

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 15 (6), 219-220, 2017-01

  日本コンピュータ化学会

キーワード

• Crystal orbital method
• Screw-axis symmetry
• B-type DNA
• Parallel processing
• Energy band structure

詳細情報

• CRID: 1050001202793642368
• NII論文ID: 120006309939
• NII書誌ID: AA11657986
• ISSN: 13471767
• ISSN: 13473824
• Web Site: http://libir.josai.ac.jp/il/meta_pub/G0000284repository_JOS-jccj.2016-0057
• 本文言語コード: ja
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles