[17a-A202-1~8] 12.6 Nanobiotechnology

[17a-A202-7] Interaction analyses of DNA-uranyl system based on MD and FMO calculations

Satoru Tsushima^1,2, Takaya Abe³, Kouji Okuwaki³, 〇Yuji Mochizuki^3,4, Yuto Komeiji⁵, Kaori Fukuzawa^4,6, Tatsuya Nakano⁷, Yoshio Okiyama⁷, Eisaku Miyoshi⁸ (1.HZDR, 2.Tokyo Inst. Tech., 3.Rikkyo Univ., 4.Univ. Tokyo, IIS, 5.AIST/BMDRI, 6.Hoshi Univ., 7.NIHS, 8.Kyushu Univ.)

Keywords:Fragment Molecular Orbital (FMO) Method, DNA-uranyl Complex, Interaction Energy

Recently, the interactions between DNA and uranyl ion have attracted considerable attentions in the field of health physics. However, atomistic insights of DNA-uranyl interactions have not yet been revealed experimentally and theoretically. We thus performed a computational study with classical molecular dynamics (MD) and ab initio fragment molecular orbital (FMO) for a model DNA consisting of 12 base pairs. A number of sample structures were generated from MD simulations, and they were subjected to FMO calculations. Then, the interactions among base moieties were evaluated in a statistical manner. It was found that the hydrogen bonds among bases (AT and CG pairs) are not so affected by the binding of uranyl ion. In contrast, the sizable statistical differences were observed for the stacking interactions, especially for the bases near the uranyl binding site.