Initial structures 1-5 were built using the Carbohydrate Builder module available at the GLYCAM website (). The GLYCAM06 21 (version j) force field was employed in all simulations. Structures 1-5 were solvated with TIP3P water using a 12Å buffer in a cubic box, using the LEaP module in the AMBER14 software package. Energy minimizations for solvated 1-5 were performed separately under constant volume (500 steps steepest descent, followed by 24500 steps of conjugate-gradient minimization). Each system was subsequently heated to 300K over a period of 50 ps, followed by equilibration at 300K for a further 0.5 ns using the nPT condition, with the Berendsen thermostat 24 for temperature control. All covalent bonds involving hydrogen atoms were constrained using the SHAKE algorithm, allowing a simulation time step of 2 fs throughout the simulation. After equilibration, production simulations were carried out with the GPU implementation 26 of the PMEMD.MPI module, and trajectory frames were collected every 1 ps for a total of 1 μs. One to four non-bonded interactions were not scaled and a non-bonded cut-off of 8 Å was applied to van der Waals interactions, with long-range electrostatics treated with the particle mesh Ewald approximation. Output from each MD simulation was imported into Prism (GraphPad) for visualization.