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Updated: Dec 26, 2025

Controlling the Size, Shape and Stability of Supramolecular Polymers in Water
Published on: August 2, 2012
Aggregation and coacervation with Monte Carlo simulations
1Institute for Advanced Simulation, Jülich Supercomputing Centre, Forschungszentrum Jülich, Jülich, Germany.
Abstract:
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.
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