Modeling of liquid-liquid phase separation in biological systems

Complex coacervates are liquid-liquid phase separated systems containing oppositely charged polyelectrolytes. They are recognized to play an important role in cellular processes and compartmentalization. An in-depth understanding of complex coacervate systems can be achieved with computational microscopy and in particular with Molecular Dynamics (MD) simulations.
In this thesis, we perform MD simulations using the Martini force field to gain physical insight with a near atomic resolution on the molecular mechanisms and environmental parameters that drive and dissolve condensation as well as the dynamics and physicochemical properties of such systems. We also explore the capability of the model by studying the conformational changed that condensates might induce to several subcellular compartments.