Journal
CHEMICAL SCIENCE
Volume 12, Issue 24, Pages 8521-8530Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1sc00374g
Keywords
-
Categories
Funding
- Netherlands Organisation for Scientific Research (Veni) [722.015.005]
- BaSyC-Building a Synthetic Cell Gravitation grant of the Netherlands Ministry of Education, Culture, and Science (OCW) [024.003.019]
- Netherlands Organization for Scientific Research (NWO/OCW)
Ask authors/readers for more resources
Complex coacervates are liquid-liquid phase separated systems containing oppositely charged polyelectrolytes, studied for their dynamic nature and functional properties. Simulation of their diffusion and partitioning is crucial for understanding their characteristics.
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available