The stabilizing effects of O-glycosylation on the secondary structural integrity of the designed α-loop-α motif

In this study, a set of 400 ps molecular dynamics simulations were conducted to determine the stabilizing effect of O-glycosylation on the secondary structural integrity of the design α-loop-α motif. In general, glycosylation stabilizes the structural integrity of the model peptide because it decreases the opportunity for the surrounding water molecules to compete for the intramolecular hydrogen bonds. The designed peptide exhibits the highest helicity when residues 11 and 31 were replaced with Ser residues followed by O-linked with 3 galactose residues, which represents the “face-to-face” glycosylation near the loop.