1. 毕业设计（论文）的内容和要求

#160;#160;#160;#160;#160;#160;#160; 本课题通过研究不同组成的磷酸钙簇形成过程，探索生物磷酸钙的早期成核机理。

1、 理解分子模拟的基本概念、原理、模拟软件； 2、掌握磷酸钙成核理论及研究最新进展； 3、熟悉分子动力学模拟软件gromacs的基本知识，操作步骤，并学会使用； 4、合理安排实验进程，工作时间不迟到早退； 5、实验认真仔细，对实验现象进行详细的记录，定期对实验数据进行总结，及时调整实验方案； 6、 工作积极主动，勤于思考，做好实验室安全卫生工作。

2. 参考文献

[1] Onuma, K.; Ito, A. Cluster Growth Model for Hydroxyapatite.
Chem. Mater. 1998, 10, 3346#8722;3351. [2]#160;Dey, A.; Bomans, P. H. H.; Mu#776;ller, F. a.; Will, J.; Frederik, P. M.; de With, G.; Sommerdijk, N. a. J. M. The role of prenucleation clusters in surface-induced calcium phosphate crystallization. Nat. Mater. 2010, 9, 1010#8722;1014. [3] Du, L.-W.; Bian, S.; Gou, B.-D.; Jiang, Y.; Huang, J.; Gao, Y.-X.; Zhao, Y.-D.; Wen, W.; Zhang, T.-L.; Wang, K. Structure of Clusters and Formation of Amorphous Calcium Phosphate and Hydroxyapatite: From the Perspective of Coordination Chemistry. Cryst. Growth Des. 2013, 13, 3103#8722;3109. [4] Zhang, Q.; Jiang, Y.; Gou, B. D.; Huang, J.; Gao, Y. X.; Zhao, J. T.; Zheng, L.; Zhao, Y. D.; Zhang, T. L.; Wang, K. In Situ Detection of Calcium Phosphate Clusters in Solution and Wet Amorphous Phase by Synchrotron X-ray Absorption Near-Edge Spectroscopy at Calcium K-Edge. Cryst. Growth Des. 2015, 15, 2204#8722;2210. [5]#160;Hu, Q.; Nielsen, M. H.; Freeman, C. L.; Hamm, L. M.; Tao, J.; Lee, J. R. I.; Han, T. Y. J.; Becker, U.; Harding, J. H.; Dove, P. M.; De Yoreo, J. J. The thermodynamics of calcite nucleation at organic interfaces: Classical vs. non-classical pathways. Faraday Discuss. 2012, 159, 509. [6] Torrie, G.; Valleau, J. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling. J. Comput. Phys. 1977, 23, 187#8722;199.
[7] Ka#776;stner, J. Umbrella sampling. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2011, 1, 932#8722;942. [8] Kumar, S.; Rosenberg, J. M.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A. THE weighted histogram analysis method for freeenergy calculations on biomolecules. I. The method. J. Comput. Chem. 1992, 13, 1011#8722;1021. [9] Kumar, S.; Rosenberg, J. M.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A. Multidimensional Free - Energy Calculations Using the Weighted Histogram Analysis Method. J. Comput. Chem. 1995, 16, 1339#8722;1350. [10] Roux, B. The calculation of the potential of mean force using computer simulations. Comput. Phys. Commun. 1995, 91, 275#8722;282.

3. 毕业设计（论文）进程安排

#160;#160;#160;#160;#160;#160;#160; 起讫日期 设计（论文）各阶段工作内容 19.1.4~19.3.10 文献调研，开题报告 19.3.10~19.5.21 开展实验工作 19.5.21~19.5.28 中后期实验阶段及数据收集 19.5.21~19.6.10 数据整理，撰写论文，准备答辩