結晶軌道法によるDNAのHartree-Fock計算の試み

• 寺前 裕之

  城西大学理学部化学科, 〒350-0295 坂戸市けやき台1-1

• 青木 百合子

  九州大学大学院総合理工学研究院エネルギー物質科学部門, 〒816-8580 福岡県春日市春日公園6-1

書誌事項

タイトル別名

• An Attempt at Theoretical Calculation of Electronic Structure of model-DNA

抄録

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.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 15 (6), 219-220, 2016

  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: 1390282680155354240
• NII論文ID: 130005310498
• DOI: 10.2477/jccj.2016-0057
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0057/_pdf
• 本文言語コード: ja
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