Formation and dissociation of protonated cytosine-cytosine base pairs in i-motifs by ab initio quantum chemical calculations

doi:10.1088/1674-1056/23/2/020702

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	Zhang, XH; Li, M; Wang, YT; Ouyang, ZC; Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China.
	Formation and dissociation of protonated cytosine-cytosine base pairs in i-motifs by ab initio quantum chemical calculations
发表期刊	CHINESE PHYSICS B
语种	英语
关键词	Crystal-structure Gas-phase Dna Dynamics Telomere Strand
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.
	2014
ISSN	1674-1056
卷号	23 期号:2 页码:20702
学科领域	Physics
DOI	10.1088/1674-1056/23/2/020702
收录类别	SCI
项目资助者	National Basic Research Program of China (973 Program) [2013CB932804]; National Natural Science Foundation of China [91227115, 11121403]; Hundred Talent Program of the Chinese Academy of Sciences (CAS) ; National Basic Research Program of China (973 Program) [2013CB932804]; National Natural Science Foundation of China [91227115, 11121403]; Hundred Talent Program of the Chinese Academy of Sciences (CAS) ; National Basic Research Program of China (973 Program) [2013CB932804]; National Natural Science Foundation of China [91227115, 11121403]; Hundred Talent Program of the Chinese Academy of Sciences (CAS) ; National Basic Research Program of China (973 Program) [2013CB932804]; National Natural Science Foundation of China [91227115, 11121403]; Hundred Talent Program of the Chinese Academy of Sciences (CAS)
引用统计
文献类型	期刊论文
条目标识符	http://ir.itp.ac.cn/handle/311006/15483
专题	理论物理所科研产出_SCI论文
通讯作者	Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China.
推荐引用方式 GB/T 7714	Zhang, XH,Li, M,Wang, YT,et al. 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.
APA	Zhang, XH,Li, M,Wang, YT,Ouyang, ZC,&Wang, YT .(2014).Formation and dissociation of protonated cytosine-cytosine base pairs in i-motifs by ab initio quantum chemical calculations.CHINESE PHYSICS B,23(2),20702.
MLA	Zhang, XH,et al."Formation and dissociation of protonated cytosine-cytosine base pairs in i-motifs by ab initio quantum chemical calculations".CHINESE PHYSICS B 23.2(2014):20702.

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