Accurate Simulation of Coupling between Protein Secondary Structure and Liquid-Liquid Phase Separation.

ABSTRACT: Intrinsically disordered proteins (IDPs) frequently mediate liquid-liquid phase separation (LLPS) that underlies the formation of membraneless organelles. Together with theory and experiment, efficient coarse-grained (CG) simulations have been instrumental in understanding sequence-specific phase separation of IDPs. However, the widely-used Cα-only models are severely limited in capturing the peptide nature of IDPs, including backbone-mediated interactions and effects of secondary structures, in LLPS. Here, we describe a hybrid resolution (HyRes) protein model for accurate description of the backbone and transient secondary structures in LLPS. With an atomistic backbone and coarse-grained side chains, HyRes accurately predicts the residue helical propensity and chain dimension of monomeric

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC10473686 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature