Benchmarking residue-resolution protein coarse-grained models for simulations of biomolecular condensates.

ABSTRACT: Intracellular liquid-liquid phase separation (LLPS) of proteins and nucleic acids is a fundamental mechanism by which cells compartmentalize their components and perform essential biological functions. Molecular simulations play a crucial role in providing microscopic insights into the physicochemical processes driving this phenomenon. In this study, we systematically compare six state-of-the-art sequence-dependent residue-resolution models to evaluate their performance in reproducing the phase behaviour and material properties of condensates formed by seven variants of the low-complexity domain (LCD) of the hnRNPA1 protein (A1-LCD)-a protein implicated in the pathological liquid-to-solid transition of stress granules. Specifically, we assess the HPS, HPS-cation-π, HPS-Urry, CALVADOS2, Mpi

SUBMITTER: Feito A 

PROVIDER: S-EPMC11844903 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature