For GVG2 binding modes in the left sub-cavity, docking generated poses which were 4.4, 2.2, and 4.8Å away from crystal structures GVG- (2,3,4), respectively. From our MD simulations, the most populated binding mode (spring green, Fig. ) came close to GVG-2 at 2.7Å but was successful in sampling GVG-4 at 1.8Å away (Table . 1, Fig. ). Similarly, in our BLUES simulations, the most populated binding mode (blue, Fig. ) was successful in sampling GVG-3 and GVG-4 at 0.8 and 1.3Å away from the crystal structure (Fig. ).