Molecular simulation of β-cyclodextrin inclusion complex with 2-phenylethyl alcohol

The structures of β-cyclodextrin inclusion complexes with 2-phenylethyl alcohol in vacuum and aqueous solution have been investigated by using molecular dynamics simulation. The inclusion structures and the physicochemical stability of the complexes were also analysed, discussed and validated by ultraviolet spectrums and thermodynamic properties. The results of molecular dynamics simulation indicate that the A-type β-cyclodextrin inclusion complex with 2-phenylethyl alcohol in both vacuum and aqueous solution have better physical stability, and its chemical stability also has obvious promotion than that of free one. Therefore, the β-cyclodextrin can be used to control and regulate the release of the 2-phenylethyl in food.