A Coarse-Grained Model for Protein Backbone Dynamics

Abstract

When one wants to simulate the folding of proteins or the dynamics of intrinsically disordered proteins, atomistic simulations very soon become prohibitvely expensive. This is even more so when multiple unfolded proteins are considered as for example in the case of amyloid formation. For these scenarios coarse-grained models are required. Here we present a newly developed hierarchic coarse-grained model which builds upon Langevin Dynamics. Using this very efficient solvent-free simulation technique allows for more freedom in the modelling than the united-atom-approaches with their still spherical super-atoms.