SUPPLEMENTARY MATERIAL
2D depictions of the carbohydrate structures used in the study.
A-tri
B-tri
1
H-1
H-2
2
H-3
Leb
3
A-1
A-3
4
ALeb
B1
5
BLeb
RMSDs of the individual sugar residues (in Å) and the complete B-trisaccharide at the end of MD
simulation and after OPLS minimization.
Explicit solvent
Final MD pose
Final MD pose after OPLS minimization
Implicit solvent
Final MD pose
Final MD pose after OPLS minimization
αFuc
βGal
αGal
Fuc-βGal moiety
Total RMSD
0.561772
1.013653
0.946861
1.279817
2.431434
2.876236
0.778503
1.154432
1.540996
1.909464
0.179542
0.434186
0.630191
0.408463
3.611136
3.146234
0.463345
0.421521
2.118937
1.848797
6
Conformations adopted by the glycosidic linkages of the HBGAs during the MD and the subsequent
OPLS minimization. Adiabatic energy maps for the trisaccharide moieties are shown as background
for A- and B- epitopes, whereas maps for the disaccharide moieties are used otherwise. Isocontours
are drawn at each kcal mol-1, colored from blue (energetically favorable) to red (energetically
unfavorable). The conformations sampled during the MD runs are shown as translucent black dots;
the six poses after final minimization are shown as white dots.
A–tri explicit solvent
A–tri implicit solvent
B–tri explicit solvent
B–tri implicit solvent
H-1
H-2
7
H-3
Leb
8
A-1
A-3
ALeb
B-1
BLeb
9