Unveiling the Conformational Dynamics of the Histone Tails Using Markov State Modeling.

ABSTRACT: Biomolecules predominantly exert their function through altering conformational dynamics. The nucleosome core particle (NCP) is the fundamental unit of chromatin. DNA with ~146 base pairs wrap around the histone octamer to form a nucleosome. The histone octamer is comprised of two copies of each histone protein (H3, H4, H2A, and H2B) with a globular core and disordered N-terminal tails. Epigenetic modifications of the histone N-terminal tails play a critical role in the regulation of chromatin structure and biological processes such as transcription and DNA repair. Here, we report all-atomistic molecular dynamics (MD) simulations of the nucleosome at microsecond timescales to construct Markov state models (MSMs) to elucidate distinct conformations of the histone tails. We employ the time-l

SUBMITTER: Patel R 

PROVIDER: S-EPMC11785091 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature