Simulations of Protein Aggregation

Abstract

A number of diseases, known as amyloid diseases, are associated with pathological protein folding. Incorrectly or partially folded peptides or proteins can self-assemble into a variety of neurotoxic aggregate species, ranging from small soluble oligomers to amyloid fibrils. I will discuss fully atomic simulations of the early stages of aggregation of the Alzheimer Amyloid-beta peptide implicated in Alzheimer's Disease. I will also introduce an off-lattice coarse-grained peptide model that can be used to simulate the entire aggregation process from monomers to fibrils. The effects of surfaces on the morphology of the aggregates will be discussed.