金属离子(Na^+、K^+、Mg^(2+)、Ca^(2+))与鸟嘌呤活性位点相互作用的理论研究  

Theoretionl Stady On the Interaction betweem Active Sitas of Gammine and Bivalent(Mg^(2+)、Ca^(2+)) and momovalent cations(Na^+、K^+)

作　　者：谢春玲[1] 杨娥[1] 陈其艳[1] 

机构地区：[1]福建师范大学化学与材料学院,福建福州350007

出　　处：《化学工程与装备》2007年第2期31-34,共4页Chemical Engineering & Equipment

摘　　要：本文用量子化学从头算方法对金属离子与碱基活性位点的相互作用及其形成配合物的结构和性质进行理论研究。用HF/6-311G*优化鸟嘌呤及其金属离子(Na^+、K^+、Mg^(2+)、Ca^(2+))配合物。在HF水平上,运用6～311G*基组计算Ⅰa和Ⅱa族金属离子(Na^+、K^+、Mg^(2+)、Ca^(2+))与鸟(?)呤(Guanine)活性位点的相互作用。结果表明:Mg^(2+)、Ca^(2+)离子引起配位体的变形较Na^+、K^+离子大;Mg^(2+)、Ca^(2+)离子配合物比Na^+、K^+离子配合物稳定。The interactions of the active sites of ligand with metal cations were studied by using the Ab initio approach.The structures of guanine and Gua-M^+(Na^+,K^+,Mg^(2+),Ca^(2+)) were optinrized by HF/6-311G*.The outcome makes clear:The deformation of the guanine caused by Mg^(2+)、Ca^(2+)is stronger than that caused by Na^+、K^+;The stabilization energies of complexes with Mg^(2+)、Ca^(2+)are larger than those with Na^+、K^+.Therefore,the interaction between Mg^(2+)、Ca^(2+) with the guanine is stronger than that between Na^+,K^+ with guanine.

关 键 词：从头算 鸟嘌呤 活性位点 金属离子 相互作用 

分 类 号：O641.4[理学—物理化学]