速報
結晶軌道法によるDNAのHartree-Fock計算の試み
キーワード:
Crystal orbital method,
Screw-axis symmetry,
B-type DNA,
Parallel processing,
Energy band structure
2016 年 15 巻 6 号 p. 219-220
詳細
2016 年 15 巻 6 号 p. 219-220
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.
