高等学校化学学报

高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (12): 2877.

• 研究论文 • 上一篇    下一篇

碱基与氮甲基乙酰胺相互作用的从头算和ABEEMσπ研究

霍红洁, 赵东霞, 杨忠志   

  1. 辽宁师范大学化学化工学院, 大连 116029
  • 收稿日期:2011-04-07 修回日期:2011-06-25 出版日期:2011-12-10 发布日期:2011-11-25
  • 通讯作者: 杨忠志;赵东霞 E-mail:zzyang@lnnu.edu.cn;zhaodx@lnnu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20873055, 21073080和21133005)和辽宁省创新团队项目基金(批准号: 2009T057)资助.

Theoretical Study on the Interaction between Bases and NMA by Ab initio and ABEEMσπ Methods

HUO Hong-Jie, ZHAO Dong-Xia*, YANG Zhong-Zhi*   

  1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China
  • Received:2011-04-07 Revised:2011-06-25 Online:2011-12-10 Published:2011-11-25
  • Contact: YANG Zhong-Zhi;ZHAO Dong-Xia E-mail:zzyang@lnnu.edu.cn;zhaodx@lnnu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20873055, 21073080和21133005)和辽宁省创新团队项目基金(批准号: 2009T057)资助.

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摘要： 选取氮甲基乙酰胺(N-Methylacetamide, NMA)和DNA碱基为研究对象, 应用ABEEMσπ/MM方法研究了NMA与碱基之间形成的二聚体的几何构型、电荷分布及结合能等性质, 并进行了相应的从头算(ab initio)MP2水平研究, 在B3LYP/6-311++G(d,p)水平下对结构进行了优化. 将2种方法的研究结果进行比较发现, 所获得的构型、电荷及结合能之间具有很好的一致性, NMA与DNA碱基相互作用的强度大小依次为: 鸟嘌呤>胸腺嘧啶>胞嘧啶>腺嘌呤, 且证明了ABEEMσπ/MM模型的参数具有很好的可转移性.

关键词: 氮甲基乙酰胺(NMA), 碱基, 从头算(ab initio)MP2, ABEEMσπ/MM, 几何结构, 结合能

Abstract: DNA replication, repair and recombination must depend on the interaction with the protein. N-methylacetamide(NMA) is one of the typical units in protein. Taking NMA and the bases in DNA as the stu\|died objects, the interaction properties including geometry, charge distribution and binding energy of these NMA-base complexes were investigated in terms of the ABEEMσπ/MM method and the ab initio MP2 method. The geometry optimizations were performed at the B3LYP/6-311++G(d,p) level. The results of ABEEMσπ/MM and ab initio methods were compared. The results of ABEEMσπ/MM and ab initio methods have good agreement. The order of relative binding ability of interaction between NMA and DNA bases holds: guanine>thymine>cytosine>adenine. The parameters of ABEEMσπ/MM have good transferability. This study provides a solid foundation for the research of interaction between the protein and nucleic acid via the ABEEMσπ/MM model.

Key words: N-Methylacetamide, Base, ab initio MP2, ABEEMσπ/MM, Geometry, Binding energy

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