Adding Value to Nanodisc Determined Cryo-EM Membrane Protein Structures by Molecular Simulations

膜蛋白是细胞膜中发现的一类重要蛋白质，其负责广泛的生命功能。冷冻电子显微镜是一种能够确定膜蛋白结构的技术;它在其产生的数据分辨率方面经历了最近的革命。特别是，纳米盘的使用允许在比以前的方法中使用的更生理的环境中详细了解膜蛋白。然而，这些结构的分辨率仍然适中，通常为3至4.5 μ m。由于这一点，许多结构需要通过计算技术（如建模和分子动力学模拟）进行修复和改进。分子模拟可以用来使蛋白质复活，使它们不再是静态的快照，而是能够展示细胞中的动态和相互作用。这允许调查的性质和相互作用的组件的仿真系统。该项目旨在通过开发新的分子动力学协议来丰富低温电子显微镜产生的模型。WCUB，ENWW

Membrane proteins are an important class of protein found in cellular membranes which are responsible for a wide range of vital functions. Cryo-electron microscopy is a technique that is able to determine the structure of membrane proteins; it has undergone a recent revolution in the resolution of data it produces. In particular, the use of nanodiscs is allowing detailed understanding of membrane proteins in an environment that is more physiological than was used in previous methodologies. However, the resolution of these structures is still modest, typically 3 to 4.5 Å. Due to this many structures require repair and refinement through computational techniques such as modelling and molecular dynamics simulations. Molecular simulations can be used to reanimate the proteins so they are no longer static snapshots and instead are able to exhibit the dynamics and interactions that would be found in the cell. This allows the investigation of the properties and interactions of the components of the simulation system. This project aims to enrich the models produced by cryo-electron microscopy by developing new molecular dynamics protocols. WCUB, ENWW