CONFORMATIONAL-ANALYSIS OF 2 GLYCOPROTEINS - A MONTE-CARLO SIMULATED ANNEALING APPROACH USING A SOFT-SPHERE POTENTIAL

The Monte Carlo simulated annealing method was effectively used to pre dict the three-dimensional structure of the carbohydrate part of two g lycoproteins: 1vsg and 2fbj from a protein data bank, utilizing a soft -sphere potential. The result was compared both to the crystal structu re and to the structure of the corresponding isolated oligosaccharide structure simulated using an ECEPP/2 force field. A good agreement wit h crystal structure was reached. The interaction with the protein envi ronment was found to significantly influence the structure of the carb ohydrate moiety.