Towards All-Electron Description of Biomolecular Systems: Estimating the Binding Affinity in the Target-Ligand Complexes

Model System II

Trypsin + 6 closely related inhibitors

Relative binding energies (in kcal/mol) for the trypsin-inhibitor complexes

a ΔGExp=-10.4 kcal/mol

b AM1 binding energy is 4.47 kcal/mol

c AM1 binding energy is -54.11 kcal/mol