For the right sub-cavity, we see that docking had generated poses close to GVG1-0 (within 3.7Å ) but was 4.3Å away from GVG1-1 (Table . 1). Given that at least one pose was close to the crystal structure GVG1-0, both MD and BLUES were able to recover the binding mode GVG1-0 within the top two most populated binding modes. The most populated MD binding mode (cyan, Fig. ), had a minimum RMSD of 0.8Å to GVG1-0 and 0.7Å to GVG1-1 (Table , Fig. ), indicating that we have indeed sampled both crystallographic binding modes. In this case, our clustering approach from our MD simulations defined a single binding mode which was close to both crystallographic binding modes, GVG-(0,1).