Figure shows the MMGBSA calculated binding energy versus time for each of the 4 MD runs (3 𝜇s) obtained for RBD of SARS-CoV-2 + ACE2 and RBD of SARS-CoV-1 + ACE2, from which it can be inferred that the analysis of intermolecular interactions between the RBD and ACE2 can be performed for the last 200 ns of simulation. This analysis can be summarized, in the case of the RBD of SARS-CoV-2 + ACE2 system, in Tables and, where the best residues of ACE2 as concerns binding energies and hydrogen bonds, respectively, are shown. As the pharmacophore has to include points which are relatively close to each other, we chose residues ASP338, LYS336 and TYR24 of ACE2 to define the pharmacophore. Due to their good van der Waals interactions, the center of mass of each of these three residues is defined as a pharmacophoric point, while the center of mass between OD1 and OD2 of ASP338 defines a hydrogen acceptor point, and O of LYS336 another hydrogen acceptor point. GLU_18@OE2,OE1 GLN_762@HE22 GLN_762@NE2 72.8 2.831 163.625 ASP_21@OD1 GLN_767@HE22 GLN_767@NE2 36.1 2.831 164.065