Insight into the structure of the “unstructured” tau protein

Here, we apply a recently-developed approach for de novo protein structure determination based on the incorporation of short-distance crosslinking data as constraints in discrete molecular dynamics simulations (CL-DMD), for the determination of the conformational ensemble of tau protein in solution. The predicted structure may facilitate an understanding of the misfolding and oligomerization pathways of the tau protein.

本研究采用近期开发的基于将短程交联数据作为约束条件纳入离散分子动力学模拟（discrete molecular dynamics simulations, CL-DMD）的从头蛋白质结构测定方法，对溶液中tau蛋白的构象集合进行解析。该预测结构将有助于阐明tau蛋白的错误折叠与寡聚化通路。