Figure 6.

Percentage contribution to the total ΔG made by specific functional groups in the Gal or GalNAc residues. The calculations were performed using two different desolvation models. (A) GB₁^OBC and (B) GB₂^OBC. The three most important contributors to binding are the ring framework (FW) atoms, and hydroxyl groups O3 and O4. (C) Image of the D-Gal residue in Lac (1) (left) and D-GlcNAc in LacDiNAc (4) (right) interacting with ECL (gray surface). The per-functional group contribution to binding, where red to white indicates higher to lower contribution (using GB₂^OBC (igb = 5) parameters).