Table 4.

Contributions of various energy components to the binding free energy (kcal/mol) for TMB607-SARS-CoV-2 M^pro and TMC310911-SARS-CoV-2 M^pro complexes.

Energy components	TMB607	TMC310911
$\Delta E_{\mathit{vdw}}$	−60.4	−46.6
$\Delta E_{\mathit{electrostatic}}$	−31.1	−12.1
$\Delta G_{PB/GB}$	51.8	−28.9
$\Delta E_{SA}$	−7.7	−5.1
$\Delta E_{\mathit{gas}}$	−87.8	−58.7
$\Delta G_{\mathit{sol}}$	44.1	23.8
$\Delta G_{\mathit{Total}}$	−43.7	−34.9