1. 毕业设计（论文）的内容和要求

利用（现有）有机分子解构方法提取毒素分子碎片，构建对接碎片分子-（候选）解毒酶的模拟计算方案(protocol)。

以降解玉米赤霉烯酮为例，于特定（若干）菌株基因组中选取候选氧化还原和（脂）水解酶，利用碎片-酶对接技术，表征（可能的）候选酶的解毒机制。

2. 参考文献

1. Ghersi D, Singh M: molBLOCKS: decomposing small molecule sets and uncovering enriched fragments. Bioinformatics 2014, 30(14):2081-2083. 2. Rees DC, Congreve M, Murray CW, Carr R: Fragment-based lead discovery. Nat Rev Drug Discov 2004, 3(8):660-672. 3. Forli S, Huey R, Pique ME, Sanner MF, Goodsell DS, Olson AJ: Computational protein-ligand docking and virtual drug screening with the AutoDock suite. Nat Protoc 2016, 11(5):905-919. 4. Peng W, Ko TP, Yang YY, Zheng YY, Chen CC, Zhu Z, Huang CH, Zeng YF, Huang JW, Wang AHJ et al: Crystal structure and substrate-binding mode of the mycoestrogen-detoxifying lactonase ZHD from Clonostachys rosea. Rsc Adv 2014, 4(107):62321-62325. 5. Zeyrek CT, Boyacioglu B, Temiz-Arpaci O, Unver H, Elmali A: Spectroscopic, quantum mechanical and molecular docking studies of a new benzoxazole compound with an oxidoreductase enzyme and DNA. J Mol Struct 2017, 1136:112-126. 6. Tang HJ, Yang L, Li JH, Chen J: Molecular modelling studies of 3,5-dipyridyl-1,2,4-triazole derivatives as xanthine oxidoreductase inhibitors using 3D-QSAR, Topomer CoMFA, molecular docking and molecular dynamic simulations. J Taiwan Inst Chem E 2016, 68:64-73

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：分子对接模拟设计与计算、统计分析。

5月中旬--六月上旬：论文写作、答辩。