Dominant Folding Pathways of a Beta-Hairpin

Abstract

We use the Dominant Reaction Pathway (DRP) approach to study the dynamics of the folding of a beta-hairpin, within a model which accounts for both native and non-native interactions. We compare the most probable folding pathways calculated with the DRP method with those obtained directly from molecular dynamics (MD) simulations. We find that the two approaches give completely consistent results. We investigate the effects of the non-native hydrophobic interactions on the folding dynamics found them to be small.