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Schematic representation of the critical points computed at the ONIOM[M06–2x/6–31+G*:ff14SB] level of theory for HS2ST catalysis on 4C1-, 2S0-, and 1C4-IdoA and 4C1- and 1C4-GlcA saccharide units. The activation (ΔG⧧) and reaction (ΔGr) Gibbs free energies are reported.
