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.

蛋白质聚集成寡聚物种与许多神经退行性疾病有关。在某些条件下组装成有序的原纤维样形式的能力现在被认为是多肽链的非常普遍的特性。对于某些蛋白质，已知其中蛋白质分子螯合成液体状液滴的组装形式不同。理解这些现象背后的生物物理机制，不仅对于更深入地了解相关疾病，而且对于任何基于蛋白质的治疗方法都具有重要意义。在这里，我们回顾了在这两种形式的蛋白质组装研究中使用马尔可夫链蒙特卡罗模拟的一些例子。