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Abstract

A Urey—Bradley—Shimanouchi modified force field was used to establish a set of parameters for the potential energy function of methyl α-D-mannopyranoside, which is contained in the glycan part of glycoproteins. This force field was combined with an intermolecular potential energy function which includes Van der Waals interactions, electrostatic terms and an explicit hydrogen bond function. Raman and IR spectra of methyl α-D-mannopyranoside are presented. Good agreement was obtained between the observed and calculated vibration wavenumbers. The assignments of the observed vibration bands are compared with those in previous studies.