If we were to only consider the minimum RMSDs, we find that MD is at least able to sample the crystallographic binding mode (within 2Å ) in all cases but 6N6. Where MD falls short is in populating the binding mode which is representative of the crystallographic binding mode. Given sufficient sampling time and accurate forcefields, the most populated binding modes should correspond to the crystal structure which we find to be the case when using BLUES rather than standard MD due to the enhanced sampling we get using the BLUES approach.