胆碱酯酶催化反应的量子化学研究——残基作用对乙酰胆碱构象及其水解反应的影响  

Quantum Chemistry Study of Cholinesterase: The Influence of Residues on the Conformation of Acetylcholine and Hydrolysis Reaction

作　　者：王亚军[1] 刘则 苏忠民[1] 李雪梅[2] 蔡一枚[2] 

机构地区：[1]东北师范大学化学系 [2]东北师范大学计算机系

出　　处：《东北师大学报（自然科学版）》1997年第1期52-55,共4页Journal of Northeast Normal University(Natural Science Edition)

摘　　要：采用量子化学ＳＣＦＬＣＡＯ－ＭＯＭＮＤＯ和ＣＮＤＯ／２方法，考查了胆碱酯酶活性基团的存在对底物乙酰胆碱的构象稳定性的影响．同时分析了活性基团作用下乙酰胆碱的水解部位化学键强度、净电荷分布等的相对变化规律。In this paper,the influence of residues on the conformation of acetylcholine and its hydrolysis reaction is studied by quantum chemistry SCF LCAO-MO MNDO and CNDO/2 methods. The regularities of the change of net charge and bond strength of hydrolysis sites of acetylcholine under existing of active group the relationship of active conformation and stable conformation are analysized.

关 键 词：胆碱酯酶 量子化学 残基作用 催化反应 乙酰胆碱 

分 类 号：Q556.1[生物学—生物化学] O629.8[理学—有机化学]