In the case of BLUES binding modes, a single dominant binding mode (purple, Fig. ) generated samples which were 1.9Å away from KUF-0 and 0.7Å away from KUF-2. For KUF binding modes in the right sub-cavity, MD successfully able to sample all 3/3 crystallographic structures KUF-(0,1,2) while BLUES was only able to sample 2/3 cases (KUF-0 and KUF-2).