论文部分内容阅读
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．
Acetylcholinesterase was used to study the acetylation reaction of thioacetic hydrolysis by quantum chemistry and molecular mechanics methods. The geometrical and electronic structures of reactants, transition states, products and intermediates were calculated. The results show that the acetylation reaction mechanism is the synergistic mechanism of simultaneous protonation and nucleophilic attack.