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Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations |
Zhang Xiao-Hu (张小虎)a, Li Ming (黎明)b, Wang Yan-Ting (王延颋)a, Ouyang Zhong-Can (欧阳钟灿)a |
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 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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Received: 22 September 2013
Revised: 17 October 2013
Accepted manuscript online:
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PACS:
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07.05.Tp
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(Computer modeling and simulation)
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87.15.A-
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(Theory, modeling, and computer simulation)
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87.15.-v
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(Biomolecules: structure and physical properties)
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Corresponding Authors:
Wang Yan-Ting
E-mail: wangyt@itp.ac.cn
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About author: 07.05.Tp; 87.15.A-; 87.15.-v |
Cite this article:
Zhang Xiao-Hu (张小虎), Li Ming (黎明), Wang Yan-Ting (王延颋), Ouyang Zhong-Can (欧阳钟灿) Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations 2014 Chin. Phys. B 23 020702
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