Hydrogen bond networks of the complexes.

aOccupancy of hydrogen bonds (The occupancy >70% were listed).bHydrogen bond distance (Å).cHydrogen bond energy (kcal/mol), calculated according to , the parameters: reqm = 1.43 Å, ε = 5 kcal/mol. We calculated the HBE of every snapshot of the MD simulation and then took the average value.dTotal hydrogen bond energy (kcal/mol). The total HBE value is the average of the HBE values calculated by using the instantaneous distances in all of the snapshots.