Coarse-grained (CG) molecular simulations have been used to investigate the structure and dynamics of biomolecules. The softer nature of the potential terms allows to sample size and time scales which are significant larger than those accessible by atomistic models. We present here the ongoing development of a CG model for molecular dynamics simulation of proteins, which, differently to current CG approaches, accounts for the dipolar electrostatic contribution of the backbone and side-chains. Our model maps four heavy atoms to one CG bead, and the adopted parametrization strategy is based on a Boltzmann inversion for the bonded part based on all-atom simulations, and an all-atom force-matching procedure for the non-bonded part using a global optimization algorithm. The first generation of this CG force field has been used to test the dynamic determinants of a set of soluble ordered and disordered proteins, showing promising results for the study of large protein-protein assemblies.

Development of a chemical-detailed coarse-grained force field for numerical simulations of proteins

243rd National Meeting (2012)

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