Figure 3.

Predicted molecular docking modes with minimal Gibbs free energy of binding (ΔG_bind) for open-ring (A), transition state intermediate (B) and closed-ring (C) form of midazolam complexed with TRIMEB. The molecular surface was reconstructed to visualize the binding cavity of uncharged trimethyl-β-cyclodextrin. The best binding poses with minimal ΔG_bind values from three different molecular docking experiments are shown to reveal their conformational resemblances. Molecules are coloured according to their atom types. Hydrogen atoms are omitted for clarity.