Coacervate formation studied by explicit solvent coarse-grain molecular dynamics with the Martini model.

ABSTRACT: Complex coacervates are liquid-liquid phase separated systems, typically containing oppositely charged polyelectrolytes. They are widely studied for their functional properties as well as their potential involvement in cellular compartmentalization as biomolecular condensates. Diffusion and partitioning of solutes into a coacervate phase are important to address because their highly dynamic nature is one of their most important functional characteristics in real-world systems, but are difficult to study experimentally or even theoretically without an explicit representation of every molecule in the system. Here, we present an explicit-solvent, molecular dynamics coarse-grain model of complex coacervates, based on the Martini 3.0 force field. We demonstrate the accuracy of the model by repr

SUBMITTER: Tsanai M 

PROVIDER: S-EPMC8221187 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature