Binding of dimer 1 to the center of β-cyclodextrin from the perspective of the cyclodextrin. To reduce high frequency motions, a low-pass filter was applied with gmx filter. Lignin atoms are represented as large spheres. Most cyclodextrin atoms are shown in a translucent licorice representation except for oxygen atoms in the hydroxyl groups in the primary and secondary faces which are purple and green spheres, respectively. Solvent is not shown. Binding occurs through the β-cyclodextrin secondary face. Click the arrows in the upper right to go to full screen.