A Bottom-Up Coarse-Grained Model for Nucleosome-Nucleosome Interactions with Explicit Ions.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
14 Jun 2022
14 Jun 2022
Historique:
pubmed:
18
5
2022
medline:
16
6
2022
entrez:
17
5
2022
Statut:
ppublish
Résumé
The nucleosome core particle (NCP) is a large complex of 145-147 base pairs of DNA and eight histone proteins and is the basic building block of chromatin that forms the chromosomes. Here, we develop a coarse-grained (CG) model of the NCP derived through a systematic bottom-up approach based on underlying all-atom MD simulations to compute the necessary CG interactions. The model produces excellent agreement with known structural features of the NCP and gives a realistic description of the nucleosome-nucleosome attraction in the presence of multivalent cations (Mg(H
Identifiants
pubmed: 35580041
doi: 10.1021/acs.jctc.2c00083
pmc: PMC9202350
doi:
Substances chimiques
Chromatin
0
Histones
0
Ions
0
Nucleosomes
0
DNA
9007-49-2
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
3948-3960Références
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