Dynamics and binding energy parameters of the receptor–ligand complex.
Energy parameters in (kcal mol−1) | S-glycoprotein | Envelope protein | ||
---|---|---|---|---|
Keto | Enol | Keto | Enol | |
Complex energy | −7378.69 | −7350.24 | 1105.8 | 1129.009 |
Complex entropy | −29.9815 | −29.9808 | −28.1418 | −28.1414 |
Binding energy | −56.57 | −50.42 | −51.71 | −48.66 |
Potential energy | −10902.4 | −10931.5 | −2578.60 | −2658.74 |
Total energy | −8630.45 | −8679.34 | −1741.24 | −1725.18 |
Kinetic energy | 2271.98 | 2252.18 | 837.431 | 833.556 |