From our BLUES simulations, the most populated binding mode corresponded with the crystal structure in 4/7 cases but in the remaining 3/7 cases, the 2nd most populated binding mode represented the crystallographic binding mode. In all 7/7 single binding mode cases, the minimum RMSD from BLUES simulations were all below the 2Å cutoff, indicating that BLUES can indeed sample the crystallographic binding mode and does so more successfully than standard MD. But, only molecules 8NY and TGX appeared to be well defined and in close agreement with the crystal structure as the average RMSD for these molecules fell below 2Å . For molecules 4XH, 6N6, KJU, and ONR, the binding modes were less well defined or had slight disagreement with the crystal structure with average RMSDs that were below our 4Å cutoff. Lastly, JF6 had a very high average RMSD of 6.3Å indicating that the binding mode was poorly defined or that the forcefield disagreed with the crystallographic binding mode.