Ca. Stortz et As. Cerezo, CONFORMATIONAL-ANALYSIS OF SULFATED DISACCHARIDES USING THE MM2 FORCE-FIELD, Anales de la Asociacion Quimica Argentina, 83(3-4), 1995, pp. 171-181
The conformational maps of six derivatives of the disaccharide alpha-D
-Galp-(1 --> 3)-beta-D-Galp sulfated in different positions were obtai
ned using variants of the MM2 force-field and compared to that of the
non-sulfated disaccharide. The conformational flexibility of the glyco
sidic linkage is slightly affected by sulfation. While sulfation on po
sition 4- of the beta-galactose unit shifts the global minimum to posi
tive psi (defined by C1'-O3-C3-H3) angles, sulfation on position 2- of
the same unit deepens the energy well at negative psi angles. On the
other hand, sulfation on the alpha-galactose unit has little effect, i
f at all.