Table 3. Nonbonded Interaction Energies (kcal/mol) Obtained by Averaging over Five Trajectories and a Time Window of 0–7000 psa.
interaction energy (kcal/mol) | SARS-CoV | SARS-CoV-2 |
---|---|---|
electrostatic | –620.39 ± 2.53 | –791.41 ± 2.44 |
van der Waals | –75.56 ± 0.98 | –84.48 ± 0.54 |
total | –695.95 ± 3.51 | –875.89 ± 2.98 |
The pulling speed is v = 0.5 nm/ns. Errors represent standard deviations.