1. 毕业设计（论文）的内容和要求

构建结合玉米赤酶烯酮ZEN的Baeyer-Villiger单加氧酶（BVMO）的复合系统，拟定催化开环的基本步骤。

学会确定底物与酶互作的热力学参数方法，使用NAMD软件中的QMMM模拟模块，模拟配体出入BVMO已经毒素开环断键的催化反应动力学过程，考察催化位点附近及出入通道上若干突变可能引起的（反应）自由能改变，解释实验数据或给出预测。

2. 参考文献

1. William C. Hwang, Qingping Xu, Bainan Wu, Adam Godzik. Retraction: Crystal structure of a Baeyer-Villiger flavin-containing monooxygenase from Staphylococcus aureus MRSA strain MU50, Proteins, 2018. 86(2): p. 269. 2. Lai, W., et al., Enzymatic ring-opening mechanism of verdoheme by the heme oxygenase: a combined X-ray crystallography and QM/MM study. J Am Chem Soc, 2010. 132(37): p. 12960-70. 3. Cao, L., G. Dong, and W. Lai, Reaction mechanism of cobalt-substituted homoprotocatechuate 2,3-dioxygenase: a QM/MM study. J Phys Chem B, 2015. 119(13): p. 4608-16. 4. Melo, M.C.R., et al., NAMD goes quantum: an integrative suite for hybrid simulations. Nat Methods, 2018. 15(5): p. 351-354. 5. Qi, Y., J. Lu, and W. Lai, Insights into the Reaction Mechanism of Aromatic Ring Cleavage by Homogentisate Dioxygenase: A Quantum Mechanical/Molecular Mechanical Study. J Phys Chem B, 2016. 120(20): p. 4579-90. 6. Gruden, M., et al., Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. J Comput Chem, 2017. 38(25): p. 2171-2185.

3. 毕业设计（论文）进程安排

2月下旬-3月中旬：文献检索、数据准备、模型准备 3月中旬--5月中旬：分子动力学模拟,统计分析。

5月中旬--六月上旬：论文写作、答辩。