SOLUTION CONFORMATION OF MALTOSE FROM OPTICAL-ROTATION - A PROCEDURE FOR EVALUATING CARBOHYDRATE FORCE-FIELDS

As one means of evaluating the various force fields that are being developed for the molecular modeling of carbohydrate structures, the statistically averaged optical rotation of beta-maltose can be calculated using the energy surface to be tested in combination with the detailed conformation dependence of beta-maltose optical rotation presented here. Comparison with the observed rotation will indicate the quality of the force field, especially with respect to the parameterization of solvent effects.