Touring on the Energy Landscapes of Protein Aggregation

The formation of intra- and extra-cellular amyloid fibres through protein aggregation are traditionally coupled to a series of devastating and incurable neurodegenerative disorders, as well as functional implications. Computational simulations of protein aggregation has been challenging due to the relative long time scale and the involvement of larger systems. In this talk, I will summarize the efforts of using a coarse-grained model, the associative memory, water-mediated interactions, structure and energy model (AWSEM), in the study of protein aggregation and structures of amyloids. The computed aggregation landscapes uncovers molecular mechanisms for protein aggregation in the formation of long-term memory and the progress of neurodegenerative diseases.