Fig. 6: Rosetta modeling and MD simulations for Aβ42-glycopeptide complexes.
a An aerial view of an example structure of a 10-layer stacking model. O-linked tyrosines in the central 4 layers are shown as sticks. The central 4 layers colored in cyan for trajectory analysis are enclosed in brackets. b The ordered interlayer interactions observed in the fibrils. c, d Plots of the top 10 hydrogen bonds during the simulations ranked by occupancy. The red/green/orange-colored bars represent the HBs between the amide hydrogen and the carbonyl oxygen of the glycans, the HBs between the amide hydrogen and the phenol oxygen of Tyr, and the HBs between corresponding or adjacent hydroxyl groups in the glycans. The gray bars represent disordered HBs. e, f HBs mapped to the modeled structures of glycopeptides 4b and 4g. HBs are represented by colored dashed lines, and the meanings of the colors are the same as those of the bars. Source data are provided as a Source Data file.
