蛋白质纳米纤维自组装的理论研究与多尺度模拟（拟资助领域四）

本项目拟针对蛋白质纳米纤维的自组装，以基于全原子和粗粒化计算机分子动力学模拟与蛋白质片段的多尺度计算模拟方法为手段，建立适用于蛋白质分子自组装的理论。其中蛋白质片段的有效相互作用将由I-TASSER蛋白质结构预测算法的结果确定，并根据所确定的有效相互作用，将 I-TASSER 算法扩展到对蛋白质纳米纤维自组装的最终形貌的预测。在所建立的自组装的理论基础上研究定向自组装的方法，即根据需要组装的形貌和功能反推确定如何设计和修饰基本组装单元以及调控自组装反应发生的条件，如温度和浓度等。

This project is aimed to study self-assemblies of protein nanofibrils by using the multiscale computer simulation methods including all-atom and coarse-grained molecular dynamics simulations and protein segmentation method, and to establish a general theoretical framework for self-assemblies of protein molecules. The effective interactions between protein segments will be determined by the data coming from the predicted protein structures by the I-TASSER software package. Based on the determined effective interactions, the I-TASSER algorithm will be extended to predict the assembled morphology of protein nanofibrils. According to the established theoretical framwork of self-assemblies, the inversed self-assembly problem will be studied. The inversed self-assembly problem means that the design and decoration of the assemly units and the self-assembly reaction conditions, such as temperature and concentration, will be determined by an automated methodology according to the required morphology and function.