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

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 partitio...

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Bibliographic Details
Published in:Chemical science (Cambridge) 2021-06, Vol.12 (24), p.8521-853
Main Authors: Tsanai, Maria, Frederix, Pim W. J. M, Schroer, Carsten F. E, Souza, Paulo C. T, Marrink, Siewert J
Format: Article
Language:English
Subjects:
Biochemistry, Molecular Biology
Biophysics
Chemical Sciences
Chemistry
Computer Science
Condensates
Life Sciences
Liquid phases
Lysine
Model accuracy
Modeling and Simulation
Molecular dynamics
Nucleotides
or physical chemistry
Partitioning
Polyelectrolytes
Solvents
Theoretical and
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Summary: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 reproducing the salt dependent coacervation of poly-lysine and poly-glutamate systems, and show the potential of the model by simulating the partitioning of ions and small nucleotides between the condensate and surrounding solvent phase. Our model paves the way for simulating coacervates and biomolecular condensates in a wide range of conditions, with near-atomic resolution. Martini 3 force field can capture the experimental trends of complex coacervates and can be extended to gain physical insight on the mechanisms that drive the formation of LLPS.
ISSN:2041-6520
2041-6539
DOI:10.1039/d1sc00374g