Table 4.

Binding free energies of the investigated spike protein–ACE2 complexes.

Structure ID	Binding free energy @ 36.5 °C	Binding free energy @ 39 °C
6M0J	−2.83538 eV (−65.38386 kcal/mol)	−2.83790 eV (−65.44197 kcal/mol)
7MJN	−8.55166 eV (−197.20127 kcal/mol)	−8.55719 eV (−197.32880 kcal/mol)
7LO4	−6.06450 eV (−139.84737 kcal/mol)	−6.06631 eV (−139.88910 kcal/mol)
7NXC	−8.98849 eV (−207.27457 kcal/mol)	−8.99615 eV (−207.45121 kcal/mol)
7EDJ	−16.18959 eV (−373.33194 kcal/mol)	−16.19737 eV (−373.51135 kcal/mol)