水环境对GC和AT碱基对质子转移的影响

引用本文: 吴颖曦, 王红艳, 林月霞. 水环境对GC和AT碱基对质子转移的影响[J]. 物理化学学报, 2014, 30(2): 257-264. doi: 10.3866/PKU.WHXB201312031 shu

Citation: WU Ying-Xi, WANG Hong-Yan, LIN Yue-Xia. Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs[J]. Acta Physico-Chimica Sinica, 2014, 30(2): 257-264. doi: 10.3866/PKU.WHXB201312031 shu

水环境对GC和AT碱基对质子转移的影响

基金项目:
国家自然科学基金(10974161，11174237)，国家重点基础研究发展规划项目(973)(2013CB328904) (10974161，11174237)，国家重点基础研究发展规划项目(973)(2013CB328904)

四川省科技厅应用基础项目(2013JY0035)资助 (2013JY0035)

摘要:

采用B3LYP/DZP++的方法研究了第一水化层作用和连续化处理的水溶剂作用对鸟嘌呤-胞嘧啶(GC)碱基对和腺嘌呤-胸腺嘧啶(AT)碱基对质子转移反应的影响. GC和AT碱基对在连续化水溶剂作用下，均发生单质子转移(SPT1)和分步的双质子转移(DPT)，而在第一水化层5 个水分子的作用下(GC·5H₂O，AT·5H₂O)或同时考虑第一水化层作用和连续化水溶剂作用(GC·5H₂O+PCM，AT·5H₂O+PCM)时，GC和AT碱基对的质子转移均只得到单质子转移反应(SPT1). 单质子转移过程中的活化能变化情况表明：第一水化层对GC和AT碱基对结构和质子转移影响较大，水环境对碱基对的作用主要发生在第一水化层.

关键词:

English

Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs

1.
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P. R. China
Received Date: 10 September 2013
Available Online: 23 January 2014
Fund Project:
国家自然科学基金(10974161，11174237)，国家重点基础研究发展规划项目(973)(2013CB328904)

四川省科技厅应用基础项目(2013JY0035)资助

Abstract:

The effects of the first hydration shell and the bulk solvation effects on the proton-transfer processes of guanine-cytosine (GC) and adenine-thymine (AT) base pairs are studied based on density functional theory, using the B3LYP method and DZP++ basis set. The proton-transfer mechanisms of the GC and AT base pairs in bulk solvation are first single-proton transfer (SPT1) and stepwise double-proton transfer (DPT). When only the first hydration shell surrounded by five water molecules (GC ·5H₂O, AT· 5H₂O), or both the first hydration shell and bulk solvation effects through polarizable continuum model (PCM) (GC·5H₂O+PCM, AT·5H₂O+PCM) are considered, only the first single-proton-transfer mechanism (SPT1) is found. The proton- transfer activation energies of the GC and the AT base pairs show that the majority of the hydration effects come from the first hydration shell through hydrogen- bond interactions, therefore the first hydration shell greatly influences the base pair structures and proton-transfer mechanism.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

水环境对GC和AT碱基对质子转移的影响

English

Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs

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通讯作者: 陈斌, bchen63@163.com

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水环境对GC和AT碱基对质子转移的影响

English

Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

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