智能响应性蛋白质冠的计算机模拟研究

蛋白质在纳米粒子表面自组装形成蛋白质冠的基础研究对生物传感和生物检测等领域中新技术的应用开发起重要作用。其中，关键的基础科学前沿问题是蛋白质在纳米粒子上组装的取向以及组装后蛋白质分子的构象变化。本研究拟开发新的蛋白质的粗粒化模型和并行退火蒙特卡罗算法来实现蛋白质在纳米粒子表面上吸附取向的快速准确的模拟预测，将采用分子动力学方法探讨温度、pH及离子强度等外部条件对相应智能响应性聚合物刷修饰的纳米粒子表面上蛋白质的组装与解组装的影响，并讨论纳米粒子曲率和蛋白质浓度等条件对蛋白质在纳米粒子表面自组装形成蛋白质冠的影响规律和机理。在分子水平上有关蛋白质冠可控组装与解组装的研究将为实现可保持蛋白质生物活性及生物功能的智能响应性蛋白质冠可控自组装体系的制备提供保障，并为蛋白质冠相关应用产品的设计和开发提供指导。

The formation of protein corona by the self-assembly of protein and nanoparticle plays an important role in the development of new technologies for biosensing and biodetection. The fundamental key scientific frontier issue is the self-assembly mechanism and the coarse-grained protein-nanoparticle interactions. Coarse-grained molecular dynamics simulations will be adopted to investigate the effects of temperature, pH and ionic-strength on the self-assembly and disassembly of smart responsive protein corona. The influence of curvature of nanoparticles and protein concentration on the self-assembly of protein corona will also be studied. The molecular understanding of controlled self-assembly and disassembly will provide guidance for the controlled preparation of protein corona and its practical applications.