ArticleScientific reports2024
Selective detection of food contaminants using engineered gallium-organic frameworks with MD and metadynamics simulations.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- The Application of Metal-Organic Frameworks as Drug Delivery Systems: From the Perspective of Molecular Dynamics Simulations.MedComm · 2026Review
- Functionalized MoSScientific reports · 2025Article
- Next-Generation Hydrogel Design: Computational Advances in Synthesis, Characterization, and Biomedical Applications.Polymers · 2025Review
- Engineered crystalline polymers for effective contaminant removal from water.Scientific reports · 2024Article
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Authors and funding
3 authors.
Funding
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Abstract
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
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