The triplicate 10 s MD simulations of Le x (Figure ) sample the same F 1-3 and G 1-3,5 torsional wells identified in the sLe x simulations (Figure ), albeit with a slightly lower occupancy of the G 5 region. Whilst our unbiased MD simulations did not sample F 4 and G 4 regions, crucial to adopting the observed RSL-bound conformations 1 of Le x and sLe x , msesMD simulations were able to find several such conformers (Figure ). Cluster analysis of the msesMD trajectories identified conformations which correspond to the bound crystal open poses (Figure ).