the average RMSD for docking (red), MD (green), and BLUES were 5.9 ± 0.2Å, 5.3 ± 0.5Å, and 4.5 ± 0.3Å respectively ( (Fig. ). On average, when considering both cases of single and multiple crystallographic binding modes to identify, none of the 3 methods considered here appear to make predictions which are close (within 4Å ) to the crystallographic binding mode. At best (considering the minimum RMSD), both MD and BLUES simulations may be able to generate samples which are at least within 2Å to the crystallographic binding mode. But, when we factor in the binding mode populations, we can clearly see that BLUES out performs standard MD simulations at recovering the crystallographic binding mode. We note that the average RMSD is a poor metric as there is no physical reason why the average RMSD of a 'perfect' method ought to be low. The most meaningful metric here is that the most populated binding modes from either simulation method corresponds well with the crystal structure.