Aggregation and coacervation with Monte Carlo simulations

Protein aggregation into oligomeric species has been linked to a number of neurodegenerative diseases. The ability to assemble into ordered fibril-like forms under certain conditions is now regarded as a very common property of polypeptide chains. A different form of assembly is known for some proteins in which protein molecules sequester into liquid-like droplets. Understanding the biophysical mechanisms behind these phenomena is of great relevance not only for deeper insights into the associated disorders but also for any protein-based therapeutics. Here we review a few examples of the use of Markov chain Monte Carlo simulations in the study of these two forms of protein assembly