Table 2 Binding energies and energy components using MM-PBSA method.
From: Structural analysis of the coronavirus main protease for the design of pan-variant inhibitors
Energy terms | Binding energy (kJ/mol) | |||||
|---|---|---|---|---|---|---|
PF-07321332 | Compound 1 | Compound 2 | ||||
Chain A | Chain B | Chain A | Chain B | Chain A | Chain B | |
∆Evdw |  − 157.3 ± 0.3 |  − 230.4 ± 0.4 |  − 192.7 ± 0.4 |  − 229.9 ± 0.4 |  − 149.1 ± 2.8 |  − 129.1 ± 2.7 |
∆Eelect |  − 5.3 ± 0.1 |  − 21.1 ± 0.1 |  − 10.9 ± 0.1 |  − 15.7 ± 0.1 |  − 10.5 ± 0.3 |  − 6.0 ± 0.2 |
∆Gpolar | 91.3 ± 0.2 | 121.3 ± 0.2 | 104.6 ± 0.3 | 122.0 ± 0.3 | 87.0 ± 1.8 | 67.7 ± 1.2 |
∆Gnonpol (SASA) |  − 16.5 ± 0.0 |  − 20.6 ± 0.0 |  − 20.1 ± 0.0 |  − 20.5 ± 0.0 |  − 15.4 ± 0.3 |  − 13.9 ± 0.3 |
∆Gbinding |  − 87.8 ± 0.4 |  − 150.8 ± 0.4 |  − 119.1 ± 0.4 |  − 144.2 ± 0.4 |  − 88.1 ± 1.6 |  − 81.4 ± 2.0 |
Average |  − 119.3 |  − 131.6 |  − 84.73 | |||
