Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations.

ABSTRACT: The formation of membraneless organelles in cells commonly occurs via liquid-liquid phase separation (LLPS) and is in many cases driven by multivalent interactions between intrinsically disordered proteins (IDPs). Investigating the nature of these interactions, and their effect on dynamics within the condensed phase, is therefore of critical importance but very challenging for either simulation or experiment. Here, we study these interactions and their dynamics by pairing a novel multiscale simulation strategy with microsecond all-atom MD simulations of a condensed, IDP-rich phase. We simulate two IDPs this way, the low complexity domain of FUS and the N-terminal disordered domain of LAF-1, and find good agreement with experimental information about average density, water content, and resi

SUBMITTER: Zheng W 

PROVIDER: S-EPMC7879053 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature