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Free energy surfaces (kcal/mol) of the φ/ψ glycosidic angles of (A–C) H-tetra and (D–G) A-penta BGAs obtained from accelerated MD simulations. Top panel (H-tetra): (A) Galβ(1–4)GlcNAc, (B) Fucα(1–2)Gal, and (C) Fucα(1–3)GlcNAc. Bottom panel (A-penta): (D) Galβ(1–4)GlcNAc, (E) Fucα(1–2)Gal, (F) Fucα(1–3)GlcNAc, and (G) GalNAcα(1–3)Gal.
