Molecular simulations to understand amyloid aggregation

The aim of my work is to understand the physicochemical principles that govern the highly complex process of protein aggregation. This process may lead to fatal diseases, as in the case of Alzheimer’s disease, but we can also profit from it in the form of novel nanomaterials. In my group we study the aggregation of the amyloid-β peptide (Aβ), an intrinsically disordered protein associated with Alzheimer’s disease, using all-atom molecular dynamics (MD) simulations. In my talk I will present our latest results that we obtained from such simulations, show how these results were used to interpret sedimentation velocity and small angle neutron scattering (SANS) experiments performed for Aβ aggregates in solution, and conclude by pointing out the challenges of protein aggregation simulations and possibilities to overcome them.