高等学校化学学报2011，Vol.32Issue(12)：2877-2884,8.
碱基与氮甲基乙酰胺相互作用的从头算和ABEEMσπ研究
Interaction Between Bases and NMA by ab initio and ABEEMσπ Methods
摘要
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 studied 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 ABEEMcttt/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.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Key words
N-Methylacetamide/ Base/ ab initio MP2/ ABEEMσπ/MM/ Geometry/ Binding energy分类
化学化工引用本文复制引用
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):2877-2884,8.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. （批准号:20873055,21073080和21133005）
