Selective detection of food contaminants using engineered gallium-organic frameworks with MD and metadynamics simulations
Somayeh Hamsayegan,
Heidar Raissi,
Afsaneh Ghahari
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 mea… Show more
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