To that end, analogous to E int , the difference in α between each dimer and the sum of its corresponding large and small where the radius is the difference in magnitude of the vdW forces (given as a percentage) and the angle is the arccosine between the dot product of the force vectors. Four such polar plots depict the distributions of the forces acting on all the N, O, Cl, and S atoms, respectively, in the equilibrium QUID dimers. b) Overall distribution of the magnitudes of the atomic vdW forces on all atoms for equilibrium QUID dimers using the MBD, D4, and XDM methods. c) An example of the deviation in atomic van der Waals (vdW) forces between different methods is visualized for the SF2I2 dimer (produced by the FFAST software ). The range is represented by colors varying from blue to red. monomers, ∆α, was calculated for all 128 non-equilibrium conformations. The average ∆α values for each structure type as a function of the distance factor q are plotted in Fig. ). Overall, the three structure types exhibit an almost linear behavior, with slight deviations near the equilibrium distance for the Linear and Semi-Folded structures. According to a recent concept of chemical bonding based on α, proposed by D. Hait and M. Head-Gordon , this linear behavior suggests no significant modification in the covalent bond arrangements along the dissociation curve. The variation can thus be attributed to the self-consistent screening effect between the monomers. Indeed, in both Linear and Semi-Folded structures, the small monomer affects fewer atoms of the large monomer. In contrast, in Folded structures, the small monomer remains within 5 Å of a significant number of atoms of the large monomer, substantially influencing the electrostatics and dispersion in the pocket site, resulting in a steeper curve. Moreover, no correlation between α with E int and µ emerges from the exploration QUID dimers (see Fig. of the SI). On the one hand, this could suggest flexibility for rational ligand design as observed for small molecules of up to 7 heavy atoms . At this stage, we can ascertain the interplay between electrostatic and dispersion interactions in a structurally and chemically complex local environment in the QUID pocket-ligand proxies requires exact QM models beyond the capture of a single key global property in the high-dimensional chemical compound space.