Hy. Zhang et al., CONFORMATIONAL-ANALYSIS OF 2 GLYCOPROTEINS - A MONTE-CARLO SIMULATED ANNEALING APPROACH USING A SOFT-SPHERE POTENTIAL, Carbohydrate research, 284(1), 1996, pp. 25-34
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.