MMC AND LD SIMULATIONS OF HA-D-GLCP-(1-]2)-ALPHA-D-GLCP-(1-]3)-ALPHA-D-GLCP- OME - A MODEL FOR THE TERMINAL TRISACCHARIDE IN GLYCOPROTEIN PRECURSORS

The conformational flexibility and the dynamics of Glcp-(1-->2)-alpha- D-Glcp-(1-->3)-alpha-D-Glcp-OMe (I) has been investigated by Metropoli s-Monte Carlo with the HSEA (Hard Sphere Exo-Anomeric) force field and Langevin dynamics simulations employing two different CHARMm (Chemist ry at HARvard Molecular Mechanics) force fields, CHEAT95 and PARM22. T he conformational space spanned by the molecule is similar for the two former force fields but differ significantly for the latter. Hydrogen bonding between O2 '' and O4 of the title compound is analysed in com parison to NMR and preliminary results from X-ray powder diffraction s tudies.