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| 碱基与氮甲基乙酰胺相互作用的从头算和ABEEMσπ研究 | |
| 引用本文： | 霍红洁 赵东霞 杨忠志. 碱基与氮甲基乙酰胺相互作用的从头算和ABEEMσπ研究[J]. 高等学校化学学报, 2011, 32(12): 2877-2884 |
| 作者姓名： | 霍红洁 赵东霞 杨忠志 |
| 作者单位： | 辽宁师范大学化学化工学院, 大连 116029 |
| 基金项目： | 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. |
| 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(abinitio)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... |
| 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 |
| 收稿时间： | 2011-04-07 |
Theoretical Study on the Interaction between Bases and NMA by Ab initio and ABEEMσπ Methods |
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| HUO Hong-Jie,ZHAO Dong-Xia,YANG Zhong-Zhi. Theoretical Study on the Interaction between Bases and NMA by Ab initio and ABEEMσπ Methods[J]. Chemical Research In Chinese Universities, 2011, 32(12): 2877-2884 | |
| Authors: | HUO Hong-Jie ZHAO Dong-Xia YANG Zhong-Zhi |
| Affiliation: | School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China |
| 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. |
| Keywords: | N-Methylacetamide Base ab initio MP2 ABEEM&sigma &pi /MM Geometry Binding energy |
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