Figure 2.

Multiple conformations of β-ionone ring of the retinylidene inverse agonist are shown by molecular simulations. (a) Distribution of C6–C7 torsion angle in all 23 simulations of 100-ns duration. The two most prevalent conformations are shown, representing negatively- and positively-twisted 6-s-cis conformations of the β-ionone ring. (b) Plot of C8-to-C18 internuclear distance as a function of C6–C7 torsion angle showing the symmetry with respect to 0°. (c) Three representative C6–C7 torsion angle distributions from the 23 individual 100-ns trajectories comprising the distribution in part (a).