to ensure overall charge-neutrality of each of the individual side chains when attached to α-1,4-D glucopyranose. This procedure ensures that combining two or more side chains to generate the multiple-substituted sugars (4GR, 4GS, 4GT and 4GW) was straightforward as they were independently parameterized. The overall charge was in all cases restrained to have a formal charge of zero. Other atomic parameters, i.e. van der Waals parameters, masses etc., were in all cases taken from AMBER by assigning the appropriate atom types to each atom in accordance with GLYCAM06.