讲座题目：Atomistic Molecular Dynamics Study of Protein Misfolding
主 讲 人：郗文辉 博士
It is well-known that proteins’ function is based on specific 3-dimensional conformation. If protein folding is disrupted, it would not only lose its biological function, but also aggregate through several stages and assemble into toxic oligomers and fibers. A list of known diseases that are associated with protein misfolding, such as Alzheimer’s disease. Monomers, oligomers, and amyloid fibrils exist in an equilibrium of interchanging structures characterized by polymorphism, and having distinct biochemical and cellular properties. Molecular dynamics is a computer simulation method for studying the physical movements of atoms and molecules. Here we exam the mechanism of amyloid fibrils with atomistic molecular dynamics simulations. Meanwhile, we introduce Replica-Exchange-with-Tunneling (RET) simulations as a tool for studies of the conversion between polymorphic amyloids.