Coarse-Grained Simulations of Intrinsically Disordered Peptides
Prof. Dr. Michael P. Allen (Dept of Physics, University of Warwick, H H Wills Physics Laboratory, University of Bristol)

This talk will describe computer simulations of some peptides derived from n16, an intrinsically disordered protein which is involved in biomineralization. We use a coarse-grained, solvent-free, model developed by Bereau and Deserno, slightly modified to alleviate some over-stabilization of the alpha-helix. Using replica-exchange molecular dynamics, we study the behaviour of single peptides, and aggregates of up to six chains. Our results are consistent with the hypothesis of Walsh and Brown, based on atomistic simulations, that three distinct subdomains are responsible for three different aspects of its function. Considering the simplicity of the model, these results are very encouraging.