Selective detection of food contaminants using engineered gallium-organic frameworks with MD and metadynamics simulations.
Food pollutants
Metadynamics simulations
Metal–organic frameworks (MOFs)
Molecular dynamics simulations (MD)
Oxalamide
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
05 Aug 2024
05 Aug 2024
Historique:
received:
30
05
2024
accepted:
31
07
2024
medline:
6
8
2024
pubmed:
6
8
2024
entrez:
5
8
2024
Statut:
epublish
Résumé
The exclusion mechanism of food contaminants such as bisphenol A (BPA), Flavonoids (FLA), and Goitrin (GOI) onto the novel gallium-metal organic framework (MOF) and functionalized MOF with oxalamide group (MOF-OX) is evaluated by utilizing molecular dynamics (MD) and Metadynamics simulations. The atoms in molecules (AIM) analysis detected different types of atomic interactions between contaminant molecules and substrates. To assess this procedure, a range of descriptors including interaction energies, root mean square displacement, radial distribution function (RDF), density, hydrogen bond count (HB), and contact numbers are examined across the simulation trajectories. The most important elements in the stability of the systems under examination are found to be stacking π-π and HB interactions. It was confirmed by a significant value of total interaction energy for BPA/MOF-OX (- 338.21 kJ mol
Identifiants
pubmed: 39103470
doi: 10.1038/s41598-024-69111-1
pii: 10.1038/s41598-024-69111-1
doi:
Substances chimiques
Metal-Organic Frameworks
0
Gallium
CH46OC8YV4
bisphenol A
MLT3645I99
Phenols
0
Benzhydryl Compounds
0
Flavonoids
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
18144Informations de copyright
© 2024. The Author(s).
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