Near-atomistic simulations reveal the molecular principles that control chromatin structure and phase separation.

ABSTRACT: Understanding how chromatin's physicochemical properties shape its emergent organisation is central to deciphering genome function. To address this, we present OpenCGChromatin, a high-performance coarse-grained model that achieves near-atomistic simulations of chromatin systems an order of magnitude larger than previously possible, spanning biomolecular condensates and fibers tens of kilobases in length. OpenCGChromatin simulations independently predict, from physicochemical principles, the linker-DNA-dependent chromatin structures observed by cryo-ET and the relative thermodynamic stability of condensates inferred from biochemical assays. Crucially, OpenCGChromatin resolves histone-tail dynamics and interaction networks that remain inaccessible experimentally, explaining how linker-DNA le

SUBMITTER: Russell K 

PROVIDER: S-EPMC12667950 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature