Regarding the ring puckering in sLe x , we find that for its GlcNAc residue, the complete 4 C 1 -to-1 C 4 landscape is sampled by msesMD simulation (Figure ), which is broadly similar to the triplicate 10 s unbiased MD simulations. For the other pyranose rings, msesMD generally traces more complete free energy profiles than the triplicate 1 s MD simulations, but differs from the triplicate 10 s simulations in estimates of the higher energy conformers (Figure ).