Hybrid resolution molecular dynamics simulations of amyloid proteins interacting with membranes.

ABSTRACT: A broad range of human diseases, including Alzheimer's and Parkinson's diseases, arise from or have as key players intrinsically disordered proteins. The aggregation of these amyloid proteins into fibrillar aggregates are the key events of such diseases. Characterizing the conformation dynamics of the proteins involved is crucial for understanding the molecular mechanisms of aggregation, which in turn is important for drug development efforts against these diseases. Computational approaches have provided extensive detail about some steps of the aggregation process, however the biologically relevant elements responsible for the aggregation and or aggregation propagation have not been fully characterized. Here we describe a hybrid resolution molecular dynamics simulation method that can be e

SUBMITTER: Hashemi M 

PROVIDER: S-EPMC8435541 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature