Across this subset of molecules with a single binding mode, the minimum RMSDs for docking (pink), MD (lime), and BLUES (cyan), were 3.4 ± 0.3Å, 0.8 ± 0.3Å, and 0.5 ± 0.2Å respectively; average RMSDs for docking (red), MD (green), and BLUES (blue) were 5.1±0.3Å, 3.4 ± 0.9Å, and 3.0 ± 0.6Å respectively (Fig. , right). Thus, based on considering the overall minimum RMSD, docking will often generate poses which are close (within 4Å ) to the crystallographic binding mode. Using these docked poses as starting points, further exploration via either MD or BLUES simulations here easily generates samples which are representative of the crystal structure (Fig. , Table ). But, here, only BLUES simulations generate trajectories which spend most of the simulation time in the binding modes which represents the crystallographic binding mode (Table ), due to slower transitions between binding modes in the MD simulations. With longer MD simulations, we expect results could become comparable, with significant additional sampling expense.