细胞色素P450酶是自然界中最万能的生物酶之一。它利用生物体内的分子氧和两种还原等价物，催化多种底物发生单加氧化反应，具有保护生物体免受外源化学物质侵害，代谢药物和合成重要生命物质的功能。虽然经过多年可观的努力，P450还存在许多未解决的具有急切挑战性的问题。本文采用密度泛函理论方法研究了P450催化底物p-methylthio-N,N-dimethylaniline(p-MT-DMA)的反应机理。计算研究了CpdI和Cpd0催化下的p-MT-DMA发生硫氧化的反应机制过程，结果表明CpdI催化硫氧化反应具有低自旋选择性，反应能垒仅为8.3kcal/mol(E1)/3.8kcal/mol(E2...Cytochrome P450 is one of the most versatile enzymes in nature. It uses dioxygen and two reducing equivalents to catalyze the monooxygenation reactions of wide variety of substrates so that can function as oxidant that safeguards organisms against exnobiotics, metabolizes drugs, and leads to biosynthesis of vital compounds. There still remain mechanistic uncertainties and long-standing unresolved ...学位：理学硕士院系专业：化学化工学院化学系_物理化学学号：20042507
