1. 毕业设计（论文）的内容和要求

构建结合底物环己酮的Baeyer-Villiger单加氧酶的复合结构，确定底物与酶互作的热力学参数，使用NAMD软件包模拟催化体系的反应动力学过程，考察催化通道上若干突变可能引起的（反应）自由能改变。

2. 参考文献

1. Phillips JC, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel RD, Kale L, Schulten K: Scalable molecular dynamics with NAMD. J Comput Chem 2005, 26(16):1781-1802. 2. Darve E, Rodriguez-Gomez D, Pohorille A: Adaptive biasing force method for scalar and vector free energy calculations. J Chem Phys 2008, 128(14). 3. Biedermannova L, Prokop Z, Gora A, Chovancova E, Kovacs M, Damborsky J, Wade RC: A Single Mutation in a Tunnel to the Active Site Changes the Mechanism and Kinetics of Product Release in Haloalkane Dehalogenase LinB. Journal of Biological Chemistry 2012, 287(34):29062-29074. 4. Ebert MCCJC, Espinola JG, Lamoureux G, Pelletier JN: Substrate-Specific Screening for Mutational Hotspots Using Biased Molecular Dynamics Simulations. Acs Catal 2017, 7(10):6786-6797. 5. Orru R, Dudek HM, Martinoli C, Torres Pazmino DE, Royant A, Weik M, Fraaije MW, Mattevi A: Snapshots of enzymatic Baeyer-Villiger catalysis: oxygen activation and intermediate stabilization. J Biol Chem 2011, 286(33):29284-29291. 6. Catucci G, Zgrablic I, Lanciani F, Valetti F, Minerdi D, Ballou DP, Gilardi G, Sadeghi SJ: Characterization of a new Baeyer-Villiger monooxygenase and conversion to a solely N-or S-oxidizing enzyme by a single R292 mutation. Biochim Biophys Acta 2016, 1864(9):1177-1187. 7. Rebehmed J, Alphand V, de Berardinis V, de Brevern AG: Evolution study of the Baeyer-Villiger monooxygenases enzyme family: functional importance of the highly conserved residues. Biochimie 2013, 95(7):1394-1402.

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。