Abstract
The formation and stabilization mechanisms of inclusion complexes (ICs) between β-cyclodextrin (β-CD) and five C10 aroma molecules were simultaneously investigated using experimental methods and molecular dynamics (MD) simulation. XRD, thermodynamic, FTIR and NMR analyses confirmed the formation of inclusion complexes, which had a new crystal structure and better thermal stability. MD simulation based on the molecular level including molecular structure (RMSD and Rg), solubility (RDF and SASA), interaction energy (Coul, vdW and H-bonds), and solvation and binding free energy, further clarified the properties of the inclusion complexes. The aroma molecules cause conformational changes in the inclusion complexes. The solubility of the inclusion complexes was lower than that of β-CD. The main driving force for the spontaneous entrance of aroma molecules into the cavity is van der Waals interactions. H-bonds are closely related to conformational changes, interactions and solubility.
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