Modelling the pathways of peptide and colloidal self-assembly

Abstract
Proteins and other polypeptides are known to form structured aggregates such as amyloid fibers, but also random aggregates and polymer networks. The resulting structures are often hierarchical of nature, and thus modelling at different levels is necessary. To understand the structure, dynamics, and formation mechanism of such protein structures requires a mix of atomistic and coarse-graining approaches at several levels, sometimes even in combination with rare event methodology. The latter is especially helpful in understanding the basic mechanisms of association and dissociation, processes that are also relevant for colloidal systems, in particular for patchy particles that can self-assemlbe in specifically designed structures. In this talk I will present simulations at multiple levels of the formation of amyloid fibrils, silk-collagen polypeptide fibers, and hierarchical materials made from telechelic polypeptides. In addition, I will discuss the self-assembly kinetics of (colloidal) patchy particles.