this changes to a mixture of boat/skew-boat and 1 C 4 puckers in the F 2 and/or G 2 states (Figure ). As for sLe a simulations, access to the F 2 and G 2 wells is the primary route to open conformations, thus supporting the theory that changes in the GlcNAc ring pucker are necessary to achieve such events. For the remaining residues, in contrast to the 10 s simulations, the triplicate 1 s MD trajectories do not sample the boat/skew-boat puckers of the fucose and galactose rings, or the 4 C 1 pucker of Neu5Ac (Figure ).