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Modes of binding of fentanyl to beta-cyclodextrin (β-CD; up vs. down conformation) and free energy (ΔG) values calculated using Molecular Mechanics-Generalized Born Surface Area (MM/GBSA) energy calculations for both orientations (unpublished data): *protonated form of amine used; **only 1° rim hydroxypropyl modification used in calculations; ***protonated form of amines used; #fentanyl in the up conformation in β-CD tended to diffuse out of the cavity.
