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a) Detail of water molecules considered in the QM region, illustrated for the reagent corresponding to the glycosylation of HsTSR1. b) Potential energy surfaces for the different QM models tested with HsTSR1. QM1 corresponds to the model without waters (82 atoms). Successive models, QM2‐QM6, correspond to further incorporation of water molecules to the QM system as indicated. The model in QM6 (103 atoms), containing seven water molecules, showed the best result.
