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Competition for a hydrogen bond with G22 and its influence on the E21 conformation studied with QM/MM and MM treatment. (A) Composition of QM subsystem. Linking atoms are shown in blue. (B) QM/MM free energy profile of E21 conformation switch. (C–E) Free energy profiles of Amber19sb systems showing the benefit of using the COM metal model to approach QM/MM reference. Similar data for other force fields are shown in Figure S4. Non-polar hydrogen atoms are omitted for clarity.
