Coarse-grained (CG) models for molecular simulations have been widely used in the last decade to investigate the structure and dynamics of biomolecules. The soft nature of the potential terms allows to sample size and time scales which are significant larger than those accessible by atomistic models. In this context, we developed a coarse-grained force field for proteins that adds to current models the electrostatic contribution of the backbone and the side-chains. The force field has been parameterized for specific systems by comparison with all-atom simulations using force- and property- matching procedures. Special attention has been paid to the treatment of the screening effect of the solvent. The theoretical background and the numerical implementation of the backbone and side-chain electrostatic terms in molecular dynamics will be discussed, along with the advantages and limitations of the application of this model to soluble folded proteins when compared with other CG approaches.

Integration of electrostatic dipolar interactions in coarse-grained models for protein molecular simulations

243rd National Meeting (2012)

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