These points are relevant to using a computational docking tool that measures conformational poses based on simplified energy calculations. As an example, Figure 2 shows two conformations of Nirmatrelvir/Mpro, both in the highest distribution peak of a large set docking calculations with random but chemically constrained torsion angles by modeled atomic interaction in GOLD. (The highest scoring pose at 71 is presented in next Section 3). These 2 superimposed example docking states have PLP scores of 68.5 and 68.2 and well representing the peak at 68 in Figure . The spatial difference of the two, i.e. conformations, is due to a single dihedral angle in the molecule, and the peak distribution at 68 is from the conformational change, quantified by the GOLD docking software and its initial conditions, guided by molecular interactions towards local minima. Most wiggles and small energy differences in the distribution come from small thermodynamic perturbations of geometric shape and orientation, not two different conformations near each other in binding energy. are available in the Supplementary Information, and unused .mol2 files. There is a READ_ME_Figures.txt with the figure <-> file(s).