Intrinsically disordered peptides (IDPs) are inherently dynamic. They are also often involved in the formation of liquid condensates when present at high concentrations, especially in the presence of co-condensing biomolecules such as nucleic acids. While overall charge and patterning along amino acid chains are main determinants of phase behavior, many details about the driving principles towards condensation as well as the exact molecular nature of condensed environments remain uncertain. Computer simulations are in principle able to investigate these questions, but well-established atomistic models are too costly to reach the spatial scales involved in condensate formation.  Coarse-grained (CG) models offer an alternative but require extensive parametrization to be able to carry out predictive simulations. An optimized CG model is presented that originates from generic polymer and colloid models but that was optimized to reproduce recent experiments on phase separation for a variety of peptide/nucleic acid mixtures. The optimized model is used further to determine which sequences lead to the induction of phase separation. Results are presented where this CG model is applied to selected IDPs and phase-separating mixtures.

Coarse-grained force field balancing the dynamics of intrinsically disordered peptides and phase behavior in peptide-RNA mixtures

ACS Spring 2022

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