A coarse-grained model for disordered proteins under crowded conditions.

ABSTRACT: Macromolecular crowding may strongly affect the dynamics and function of proteins, with intrinsically disordered proteins being particularly sensitive to their crowded environment. To understand the influences of crowding on chain compaction and phase separation (PS) behavior of disordered proteins, both experiments with synthetic crowders-like polyethylene glycol (PEG) and ficoll-and theoretical models and molecular simulation approaches have been applied. Here, we developed a residue-based coarse-grained model for PEG that is compatible with the protein CALVADOS model. To achieve this, we optimized model parameters by comparing simulations with experimental data on single-chain PEG and on PEG-induced compaction of disordered proteins. With our model we show how titrations of PEG can be u

SUBMITTER: Rauh AS 

PROVIDER: S-EPMC12268113 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature