1. 毕业设计（论文）的内容和要求

#160;#160;#160;#160;#160;#160;#160;#160;#160;本课题通过模拟蛋白质与界面水层相互作用，研究界面水层对蛋白质吸附的影响和熵焓控制机理。

1、 理解分子模拟的基本概念、原理、模拟软件； 2、掌握蛋白质界面水层性质及研究最新进展； 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]#160; K Wang, C Zhou, Y Hong, et al. A review of protein adsorption on bioceramics [J]. Interface Focus. 2012, 2(3): 259-277. [2]#160; C R So, Y Hayamizu, H Yazici, et al. Controlling Self-Assembly of Engineered Peptides on Graphite by Rational Mutation [J]. Acs Nano. 2012, 6(2): 1648-1656. [3]#160; M Mijajlovic, M J Penna, M J Biggs. Free Energy of Adsorption for a Peptide at a Liquid/Solid Interface via Nonequilibrium Molecular Dynamics [J]. Langmuir. 2013, 29(9): 2919-2926. [4]#160; E G Brandt, A P Lyubartsev. Molecular Dynamics Simulations of Adsorption of Amino Acid Side Chain Analogues and a Titanium Binding Peptide on the TiO2 (100) Surface [J]. J. Phys. Chem. C. 2015, 119(32): 18126-18139. [5]#160; D A McQuarrie, J D Simon, Molecular Thermodynamics, Sausalito, California, 1999. [6]#160; Y Miao, J A Mccammon. Unconstrained enhanced sampling for free energy calculations of biomolecules: a review [J]. Molecular Simulation. 2016, 42(13): 1046-1055. [7]#160; M Mijajlovic, M J Penna, M J Biggs. Free energy of adsorption for a peptide at a liquid/solid interface via nonequilibrium molecular dynamics [J]. Langmuir. 2013, 29(9): 2919-2926. [8]#160; D A Cannon, N Ashkenasy, T Tuttle. Influence of Solvent in Controlling Peptide-Surface Interactions [J]. J. Chem. Phys Lett. 2015, 6(19): 3944-3949. [9] Piotr Setny,*,???Riccardo Baron,*,??and J. Andrew McCammon? How Can Hydrophobic Association Be Enthalpy Driven?#160;[J]. J. Chem. Theory Comput. 2010, 6, 2866?871. [10] Niharendu Choudhury?and B. Montgomery Pettitt*. Enthalpy-Entropy Contributions to the Potential of Mean Force of Nanoscopic
Hydrophobic Solutes. [J]. J. Phys. Chem. B 2006, 110, 8459-8463.

#160;

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