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. 2020 Aug 25;10(52):31385–31399. doi: 10.1039/d0ra03167d

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