Table 5.
Energy minimization values of the final two docked complexes
Viral strain | APD3 ID | Steepest Descents converged to Fmax < 1000 | Potential Energy (kJ/mol) | Maximum force | Norm of force |
---|---|---|---|---|---|
SARS | AP00180 | 1840 steps | − 4.4924025e + 06 | 9.9176465e + 02 on atom 9544 | 1.1767879e + 01 |
SARS-CoV-2 | AP00549 | 1758 steps | − 2.7867188e + 06 | 9.3732727e + 02 on atom 1880 | 1.1762753e + 01 |