Theoretical Study on the Inclusion of Allergens with Partially Methylated Crystallized β-Cyclodextrin and Hydroxypropyl β-Cyclodextrin
Several compounds used in fragrance are suspected to be allergens and thus has to be extracted and analyzed. Cyclodextrins are well known to form inclusion complexes with a wide range of organic compounds. This is why we investigated, by a theoretical study, the interactions that occur between two modified cyclodextrins and 21 compounds suspected to be allergens. The computed complexation energies, ΔE, have been calculated for the inclusion of 21
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