[Published online Journal of Computer Chemistry, Japan Vol.15, 219-220, by J-STAGE]
<Title:> 結晶軌道法によるDNAのHartree-Fock計算の試み
<Author(s):> 寺前 裕之, 青木 百合子
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> 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.
<Keywords:> Crystal orbital method, Screw-axis symmetry, B-type DNA, Parallel processing, Energy band structure
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0057/_article/-char/ja/
<Title:> 結晶軌道法によるDNAのHartree-Fock計算の試み
<Author(s):> 寺前 裕之, 青木 百合子
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> 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.
<Keywords:> Crystal orbital method, Screw-axis symmetry, B-type DNA, Parallel processing, Energy band structure
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0057/_article/-char/ja/
