Swarm-enhanced sampling simulations. Swarm-enhanced sampling simulations were conducted for all systems using the msesMD potential detailed above. After system equilibration, eight independent and unbiased NVT trajectories were propagated from the equilibrated structure at 298 K for 1 ns; and then coupled via msesMD in the NVT ensemble by gradually introducing the swarm potential over a period of 600 ps, followed by a further 5.4 ns of equilibration under the full influence of the biasing potential. This was then followed by 250 ns per replica of production simulation. Parameters for the msesMD boost potential were taken as A = 3.195 kcal mol -1 , B = 2.625 rad -1 , C = 0.75 kcal mol -1 and D = 0.5 rad -1 , based on short (5 ns) trial simulations of Le a , mannotriose and alanine dipeptide (data not shown) and guided by the extent of torsional sampling, range of boost energies and normality of their distribution. The swarm boost potential was applied to every φ/ψ glycosidic torsion in the systems of interest.