MODELING OH..O HYDROGEN-BONDS IN CARBOHYDRATES

Hydrogen-bonding is particularly significant in the molecular modelling of the molecules of glycobiology because of the large number of OH⋯O functional groups for each carbohydrate monomer in these oligo- and macromolecules. This requires appropriate parameterization of the electrostatic interactions, which is considered to be the least well-developed component of molecular mechanics and dynamics formulations. Oligo- and polysaccharides are more difficult to model, in this respect, than oligo- and polypeptides and nucleotides because of the orientational freedom of the hydroxyl groups. The extension of present methods to carbohydrates is discussed. © 1990.