biostudies-literatureUnknownNap RJNCI NIH HHSNIGMS NIH HHSWe theoretically investigate how the intranuclear environment influences the charge of a nucleosome core particle (NCP) - the fundamental unit of chromatin consisting of DNA wrapped around a core of histone proteins. The molecular-based theory explicitly considers the size, shape, conformations, charges, and chemical states of all molecular species - thereby linking the structural state with the chemical/charged state of the system. We investigate how variations in monovalent and divalent salt concentrations, as well as pH, affect the charge distribution across different regions of an NCP and quantify the impact of charge regulation. The effective charge of an NCP emerges from a delicate and complex balance involving the chemical dissociation equilibrium of the amino acids and the DNA-phosbioRxiv : the preprint server for biology2024.11.11.623012https://www.ebi.ac.uk/biostudies/studies/S-EPMC11601263biostudies-literatureThe Impact of Charge Regulation and Ionic Intranuclear Environment on the Nucleosome Core Particle.PMC11601263R01 CA224911U54 CA268084R01 CA228272T32 GM142604R01 CA225002U54 CA261694Gonzalez PCSzleifer Ide Pablo JBackman VVirk RKACoraor AENap RJfalseThe Impact of Charge Regulation and Ionic Intranuclear Environment on the Nucleosome Core Particle.We theoretically investigate how the intranuclear environment influences the charge of a nucleosome core particle (NCP) - the fundamental unit of chromatin consisting of DNA wrapped around a core of histone proteins. The molecular-based theory explicitly considers the size, shape, conformations, charges, and chemical states of all molecular species - thereby linking the structural state with the chemical/charged state of the system. We investigate how variations in monovalent and divalent salt concentrations, as well as pH, affect the charge distribution across different regions of an NCP and quantify the impact of charge regulation. The effective charge of an NCP emerges from a delicate and complex balance involving the chemical dissociation equilibrium of the amino acids and the DNA-phos2024-01-01T00:00:00Z2024 Nov2025-04-05T14:39:09.231Z2025-04-05T14:39:09.231ZS-EPMC116012633960566310.1101/2024.11.11.623012