Figure 3.

The complex structure of beta-trypsin (on the left, target in cartoon representation) and p-amidinobenzamidine (ligand marked with spheres). The target–ligand interface extracted for ΔH_b calculations is marked with a box. The close-up of the dry (middle) and explicitly hydrated (right, used for hybrid calculations) interface with a ligand in sticks representation. Relative errors (RE) of the calculated binding enthalpy (ΔH_b) values of the dry and hybrid models are indicated below the corresponding interface structure. The RE values were calculated as RE(%) = 100 (ΔH_b,calculated − ΔH_{b,experimental})/ΔH_{b,experimental}. The coordinates and ΔH_b values were re-used from a previous study [143] (Table 1 and Supporting Supplementary Table S5, β = 0). The incorporation of explicit water molecules in the ΔH_b calculation considerably reduced the RE in this case.