1. 毕业设计（论文）的内容和要求

构建 Spycatch/Spytag-luciferase 复合物的3D结构，确定底物与酶互作的热力学参数，应用GROMACS软件包研究系统的动力学性质，模拟催化反应过程。

2. 参考文献

1. Franks, N.P., et al., Structural basis for the inhibition of firefly luciferase by a general anesthetic. Biophys J, 1998. 75(5): p. 2205-11. 2. Webb, B. and A. Sali, Comparative Protein Structure Modeling Using MODELLER. Curr Protoc Bioinformatics, 2016. 54: p. 5 6 1-5 6 37. 3. Li, L., et al., Structural analysis and optimization of the covalent association between SpyCatcher and a peptide Tag. J Mol Biol, 2014. 426(2): p. 309-17. 4. Sun, F., et al., Synthesis of bioactive protein hydrogels by genetically encoded SpyTag-SpyCatcher chemistry. Proc Natl Acad Sci U S A, 2014. 111(31): p. 11269-74. 5. M, R.S.H., Secrets of a covalent interaction for biomaterials and biotechnology: SpyTag and SpyCatcher. Curr Opin Chem Biol, 2015. 29: p. 94-99. 6. Izore, T., et al., Structural basis of host cell recognition by the pilus adhesin from Streptococcus pneumoniae. Structure, 2010. 18(1): p. 106-15. 7. Pronk, S., et al., GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit. Bioinformatics, 2013. 29(7): p. 845-54. 8. Nakatsu, T., et al., Structural basis for the spectral difference in luciferase bioluminescence. Nature, 2006. 440(7082): p. 372-6.

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。