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(a) Binding free energies of the six molecules against ACE2. (b) RMSD of ligand and receptor for ACE2 complex. (c) Hydrogen bond distances between specific groups that formed hydrogen bonds in the complex. (d) RCS binding free energy of DB01698 and DB08995 bound to spike RBD-ACE2. (e) RMSD for native and bound spike RBD-ACE2 (e) Hydrogen bonds formed for DB08995-spike RBD-ACE2 complex.
