Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation

Figure 9

Structures of CDs and IBF complexes obtained by the QM/MM method. (Cyclodextrin molecules were shown as semitransparent for clarity.) (a) IBF and β-CD; (b) IBF and γ-CD; (c) IBF and HP-β-CD.

(a)

(b)

(c)