建立蛋白质在聚乙二醇（PEG）聚合物刷表面的选择性吸附机理对开发良好生物相容性的材料具有重要的指导意义。其中，聚合物刷构象、蛋白质特性和溶液环境三者如何协同作用调控蛋白质吸附行为是亟待明确的问题。利用全原子分子动力学模拟研究几种典型蛋白质在不同构象聚合物刷表面的吸附行为，通过PEG链长和链密度构建具有代表性的聚合物刷构象，使PEG链历经孤立、接触和交叠三种状态，分析蛋白质构象和取向弛豫、吸附时间等动力学指标，探索结构涨落、链尺寸等热力学参数的特征标度关系；明确不同蛋白质的优势吸附取向，绘制蛋白质在聚合刷表面吸附的能量势貌图，并考察熵、焓和基本相互作用的贡献；跟踪蛋白质和聚合物刷构象及水分子分布的协同变化；阐述具有不同尺寸、形状和表面电荷等特性的蛋白质在聚合物刷表面的选择性吸附行为，明晰PEG聚合物刷选择性阻抗蛋白质吸附的机理，为优化设计聚合物刷并实现对蛋白质吸附行为的有效调控提供指导。

Understanding the mechanism of the selective adsorption of protein on the surface coated by polymer brushes made of poly (ethylene glycol) (PEG) is significantly important for the development of biomaterials with good biocompatibility. The key issue in the mechanism is how the adsorbed behaviors of protein are dominated by the synergetic effect of the conformations of polymer in the brush, the characteristics of protein and the redistribution of solvent. In this project, the chain length and density of PEG are used to build typically structured brushes, and polymer chains in the brush cover isolate, contact and overlap states in good, theta and poor solvents. Scaling relationships accounting kinetic parameters including the orientation and relaxation of proteins, the synergetic change of polymer conformations and the diffusion of solvents, as well as thermodynamic parameters such as the B-factor of protein and the size of polymer against normalized variables in specific states will be explored. Through the broad sampling, optimal orientations near PEG brushes can be determined in a reference to the internal polar coordinates of protein. Meanwhile, the potential of mean force, the evaluation of the contributions from entropy and elementary physical interactions will be presented. Then different proteins with typical sizes, shapes, and distributions of surface charge, etc., in the adsorption to PEG brushes will be investigated. Finally, classic models about protein adsorption into polymer brushes will be revisited and molecular mechanism for the studied systems will be presented. The consensus and the characteristics of the adsorption of different proteins into different structured polymer brushes will be provided for further development in adjusting the adsorption of proteins with polymer brushes.