【摘要】 应用量子化学和分子力学方法研究乙酰胆碱酯酶催化硫代乙酰胆碱水解反应中的乙酰化反应，计算了反应物、过渡态、产物及中间体的几何结构及电子结构．结果表明，乙酰化反应机理是质子化和亲核进攻同时进行的协同机理．更多还原

【Abstract】 Quantum chemical and molecular mechanical methods were employed to study the acylation in the acetylthiocholine hydrolysis catalyzed by acetylcholinesterase. The molecular and electronic structures of the reactants, transition states(TS), products and intermediates were calculated. The results show that the concerted mechanism of protonation and nucleophilic attack proceeding simultaneously in the course of acylation is reasonable.更多还原