Modeling Protein Aggregation

Folding, association and aggregation of proteins are key processes in the biochemistry of cells, but often difficult to probe in experiments or computer simulations. The later suffer from the problem that these processes happen on time scales that in general are not accessible in atomistic simulations, and the required computational resources even increase exponentially with size of the molecules. In this talk, I will describe variants of replica exchange sampling designed to overcome this sampling problem in studies of amyloid oligomers and fibrils, protein assemblies that are associated with various diseases. I will present some of our recent results investigating the stability of such aggregates.