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

ABSTRACT: Biomolecules predominantly exert their function by altering conformational dynamics. The nucleosome core particle (NCP) is the fundamental unit of chromatin. DNA with ∼146 base pairs wraps around the histone octamer to form a nucleosome. The histone octamer is composed 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 regulating the chromatin structure and biological processes such as transcription and DNA repair. Here, we report all-atom molecular dynamics (MD) simulations of the nucleosome at microsecond time scales to construct Markov state models (MSMs) to elucidate distinct conformations of the histone tails. We employ time-lagged independen

SUBMITTER: Patel R 

PROVIDER: S-EPMC12080106 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature