Figure 8.

E_inter progression between the ligand and pocket of the studied systems using interacting quantum fragments (IQF). In the top graph (a) the full progression is shown, and at short range, the V_xc component dominates the interaction. This preponderance lasts practically until the distance reaches the global minimum for the more polar 3CJ4 system, but in the case of 3CJ2, the interaction has a mainly covalent character for longer, until a separation of 10.5 Å, well into the distances of segment 3. The global minimum distances for both systems are shown as vertical lines (shades of blue for 3CJ4 and shades of red for 3CJ2). In (b), an enlarged version of the interactions at the longer distances between the ligand and the pocket indicate an increased relevance of the classical electrostatics component of the interaction (V_cl).