From Table , we show the rankings (based on % simulation time) of the MD/BLUES binding modes which are closest to the crystallographic binding mode. For this subset of single binding mode molecules, the most populated binding modes from MD corresponded with the crystal structure in 3/7 cases which are from molecules 8NY, ONR, TGX. For MD simulations of 8NY and TGX, both the minimum and average RMSD are within the 2Å cutoff for the most populated binding mode. This indicates that the most populated binding modes were well defined and are in good agreement with the crystallographic binding mode (Fig. , Table ). For MD simulations of ONR, the minimum RMSD was calculated to be 0.3Å , which suggests that we were able to sample the crystallographic binding mode. But, the average RMSD for this binding mode was 2.1Å which suggests that the binding mode may not be as well defined or that the forcefield used prefers a binding mode which is close (within 4Å ) to the crystal structure (Fig. , Table ).