Coarse-grained models for proteins

Abstract

Coarse-grained models for proteins and biomolecular aggregates have recently enjoyed renewed interest. Coarse-grained representations combined with enhanced computer power currently allow the simulation of systems of biologically relevant size (submicrometric) and timescale (microsecond or millisecond). Although these techniques still cannot be considered as predictive as all-atom simulations, noticeable advances have recently been achieved, mainly concerning the use of more rigorous parameterization techniques and novel algorithms for sampling configurational space. Moreover, the simulation size scales and timescales coincide with those that can be reached with the most advanced spectroscopic techniques, making it possible to directly compare simulation and experiment.