The stoichiometric interaction model for mesoscopic MD simulations of liquid-liquid phase separation.

ABSTRACT: Liquid-liquid phase separation (LLPS) has received considerable attention in recent years for explaining the formation of cellular biomolecular condensates. The fluidity and the complexity of their components make molecular simulation approaches indispensable for gaining structural insights. Domain-resolution mesoscopic model simulations have been explored for cases in which condensates are formed by multivalent proteins with tandem domains. One problem with this approach is that interdomain pairwise interactions cannot regulate the valency of the binding domains. To overcome this problem, we propose a new potential, the stoichiometric interaction (SI) potential. First, we verified that the SI potential maintained the valency of the interacting domains for the test systems. We then examine

SUBMITTER: Murata Y 

PROVIDER: S-EPMC9703007 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature