Figure . The space surrounding the β-cyclodextrin molecule is divided into twelve concentric spherical Voronoi tessellations (eight of the innermost ones are shown here), with boundaries that exist at 1 Å increments from 1 Å to 13 Å, and so on. OpenMM is used to run MMVT using MD within each of these cells, and trajectories collide against the boundaries between each cell, giving the transition times and statistics which are analyzed with milestoning theory. This image was generated using VMD. Figure . The koffs of each of the "guest" molecules to dissociate from the "host" molecule are listed. The "Experimental", "Brute Force MD", "SEEKR1", and "MMVT SEEKR" results were generated in previous studies by others or us. The results labeled "SEEKR2" were generated in this study. SEEKR2 performs comparably or better than brute force MD and other computational methods. SEEKR2 is also the only method (aside from brute force MD) that correctly ranks the "guest" compounds by koff according to experiment. Error bars are present for the SEEKR2 data, but they are sometimes too small to see in this figure . Figure . The kons of each "guest" compound as they bind to the "host" molecule are shown in order of increasing experimentally measured kon. Previous studies had produced the "Experimental", "Brute Force MD", "SEEKR1", and "MMVT SEEKR" results. The results of this study only produced the results labeled "SEEKR2". SEEKR2 performs the best of all methods for estimating absolute kon values. No methods were able to correctly rank kons. This is likely due to the very small differences between experimentally measured kons. Error bars are present for the SEEKR2 data, but they are sometimes too small to see in this figure. The ΔGbind of each "guest" compound when binding to the "host" molecule ranked from lowest to highest ΔGbind. The quantities marked as "Experiment", "Kin. Experiment", "Brute Force MD", "SEEKR1", and "MMVT SEEKR" were published in previous studies. Only the quantities labeled "SEEKR2" were generated in this study. Note that two experimental values may be listed -one where the ΔGbind was measured directly, and one where ΔGbind was computed from the experimentally-measured kon and koff. SEEKR2 correctly predicts compound ranking, with the exception of the first two compounds, which have very similar ΔGbind. Error bars are present for the SEEKR2 data, but they are sometimes too small to see in this figure.