Finally, we calculate the effect of sialylation of Le a and Le x on their closed/open equilibria in solution. Unbiased triplicate 10 s molecular dynamics in aqueous solution of Le a (Figure ) indicate a broadly similar pattern of sampling to the corresponding triplicate 10 s trajectories of sLe a (Figure ). We note two small differences in the topologies of the free energy surface for glycosidic linkage Galβ(1-3)GlcNAc: first the detection of an additional well, termed G 5 , which is not observed in the unbiased sLe a simulations, although found in the enhanced sampling simulations of sLe a ; secondly, the G 3 region appears to be more favored in simulations of Le a .