The free energy surface for the three φψ glycosidic linkages of sLe a in explicit solvent, starting from its closed conformation, are first computed from triplicate 10 s unbiased MD simulations and compared with the initial 1 s of these three trajectories (Figure ). The three linkages of sLe a are Neu5Acα(2-3)Gal, Fucα(14)GlcNAc and Galβ(13)GlcNAc (Figures and).