Electronic Structure of model-DNA

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  • TERAMAE Hiroyuki
    Department of Chemistry, Faculty of Science, Josai University 1-1 Keyakidai, Sakado, Saitama 350-0295, Japan.
  • AOKI Yuriko
    Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan

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Other Title
  • DNAの電子状態計算

Abstract

<p>As an electronic structure calculation of the B-type model-DNA, the calculation of (poly-(guanine) poly-(cytosine)) model polymer is performed by means of the ab initio crystal orbital method adapting the screw axis-symmetry which results in great reduction of computational efforts. All sugar backbones and sodium phosphate are included in the calculations. Energy band structures are calculated at the 6-31G level. For a comparison, the calculation without sodium phosphate is also performed. The resultant energy band structure is very different from that of the original one and it should be concluded that the alkali phosphate is necessary to describe the electronic structure of model-DNA.</p>

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