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中文摘要：
结合鸟嘌呤四链体（G4）的结构特点,取G4中的一个K^＋与一片g-tetrad（g-tetrad-K^＋）为研究对象,和一个K^＋与两片g-tetrad（1,2-g-tetrads-K^＋和2,3-g-tetrads-K^＋）为研究对象.为g-tetrad-K^＋,1,2-g-tetrads-K^＋和2,3-g-tetrads-K^＋三体系中的K＋设计了几种移动路径,来探讨G4中K^＋与g-tetrad的作用.首先分别应用从头计算MP2/6-31G（d,p）和ABEEMσπ/MM（σπ水平的原子键电负性均衡原理融入到分子力学）方法,对g-tetrad-K^＋中K^＋移动过程中体系的结构和能量变化进行了详细研究.结果表明ABEEMσπ/MM方法能够准确地描述g-tetrad-K^＋体系的结构、结合能等性质.为了更接近实际体系,进而用ABEEMσπ/MM方法预测了更大的体系：一个K^＋和两片g-tetrad.由于体系较大,MP2方法无法计算其结合能.ABEEMσπ/MM方法对g-tetrad-K^＋,1,2-g-tetrads-K^＋和2,3-g-tetrads-K^＋体系中K＋移动而产生的结合能变化表明：如果吸收足够的能量,G4中K^＋最容易沿α方向移出.
英文摘要：
Considering the configuration characteristic,this paper takes K^＋ and one g-tetrad （g-tetrad-K^＋） as studied object,together with K^＋ and two g-tetrads （1,2-g-tetrads-K^＋ and 2,3-g-tetrads-K^＋） in guanine-quadruplex structure （G4） as studied object.We have designed several moving routes for K^＋ in g-tetrad-K^＋,1,2-g-tetrads-K^＋ and 2,3-g-tetrads-K^＋ three systems to explore the interaction between g-tetrad and K^＋.First,ab initio [MP2/6-31G（d,p）] and ABEEMσπ/MM （Atom Bond Electronegativity Equalization Method at σπ level fused into Molecular Mechanics） methods have been used to investigate the changes of structure and energy,when K^＋ moves in g-tetrad-K^＋.The results indicate that ABEEMσπ/MM can accurately describe the properties of the g-tetrad-K^＋ system structure and energy.To approaching the practical system,ABEEMσπ/MM has been used to explore the bigger system K^＋ and two g-tetrads,which is too big to calculate the interaction energy using MP2.The changes of the interaction energy from ABEEMσπ/MM,when K^＋ moves in g-tetrad-K^＋,1,2-g-tetrads-K^＋ and 2,3-g-tetrads-K^＋ systems indicate that if absorb enough energy,it is easiest for the K^＋ in G4 moves out of the cavity along the α direction.
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