| Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations |
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| 引用本文： | 张小虎,黎明,王延颋,欧阳钟灿.Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations[J].中国物理 B,2014,23(2):20702-020702. |
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| 作者姓名： | 张小虎 黎明 王延颋 欧阳钟灿 |
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| 作者单位： | State |
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| 基金项目： | Project supported by the National Basic Research Program of China (973 Program,Grant No.2013CB932804);the National Natural Science Foundation of China (Grant Nos.91227115 and 11121403);the Hundred Talent Program of the Chinese Academy of Sciences (CAS) |
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| 摘 要： | Formation and dissociation mechanisms of C-C＋ base pairs in acidic and alkaline environments are investigated, employing ab initio quantum chemical calculations. Our calculations suggest that, in an acidic environment, a cytosine monomer is first protonated and then dimerized with an unprotonated cytosine monomer to form a C-C＋ base pair; in an alkaline environment, a protonated cytosine dimer is first unprotonated and then dissociated into two cytosine monomers. In addition, the force for detaching a C-C＋ base pair was found to be inversely proportional to the distance between the two cytosine monomers. These results provide a microscopic mechanism to qualitatively explain the experimentally observed reversible formation and dissociation of i-motifs.
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| 关 键 词： | 量子化学计算 胞嘧啶 质子化 碱基对 图案 离解 碱性环境 酸性环境 |
| 收稿时间： | 2013-09-22 |
Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations |
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| Zhang Xiao-Hu,Li Ming,Wang Yan-Ting,Ouyang Zhong-Can.Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations[J].Chinese Physics B,2014,23(2):20702-020702. |
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| Authors: | Zhang Xiao-Hu Li Ming Wang Yan-Ting Ouyang Zhong-Can |
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| Institution: | a State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China;b Department of Physical Science, University of Chinese Academy of Sciences, Beijing 100190, China |
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| Abstract: | ab initio quantum chemical calculation, i-motif, protonated cytosine-cytosine base pair |
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| Keywords: | ab initio quantum chemical calculation i-motif protonated cytosine– cytosine base pair |
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