Scrutinizing the protein hydration shell from molecular dynamics simulations against consensus small-angle scattering data.
Journal
Communications chemistry
ISSN: 2399-3669
Titre abrégé: Commun Chem
Pays: England
ID NLM: 101725670
Informations de publication
Date de publication:
12 Dec 2023
12 Dec 2023
Historique:
received:
26
06
2023
accepted:
20
11
2023
medline:
13
12
2023
pubmed:
13
12
2023
entrez:
12
12
2023
Statut:
epublish
Résumé
Biological macromolecules in solution are surrounded by a hydration shell, whose structure differs from the structure of bulk solvent. While the importance of the hydration shell for numerous biological functions is widely acknowledged, it remains unknown how the hydration shell is regulated by macromolecular shape and surface composition, mainly because a quantitative probe of the hydration shell structure has been missing. We show that small-angle scattering in solution using X-rays (SAXS) or neutrons (SANS) provide a protein-specific probe of the protein hydration shell that enables quantitative comparison with molecular simulations. Using explicit-solvent SAXS/SANS predictions, we derived the effect of the hydration shell on the radii of gyration R
Identifiants
pubmed: 38086909
doi: 10.1038/s42004-023-01067-1
pii: 10.1038/s42004-023-01067-1
doi:
Types de publication
Journal Article
Langues
eng
Pagination
272Subventions
Organisme : Deutsche Forschungsgemeinschaft (German Research Foundation)
ID : HU 1971/3-2
Organisme : Deutsche Forschungsgemeinschaft (German Research Foundation)
ID : INST 256/539-1
Informations de copyright
© 2023. The Author(s).
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