Ligand a | ΔE Ele | ΔE VDW | ΔE Sol (PB) | ΔE Sol (GB) | ΔG Bind (PBSA) b | ΔG Bind (GBSA) b |
---|---|---|---|---|---|---|
PCU-lactam-NH-EAIS(a) | −22.45 | −69.26 | 55.49 | 48.12 | −45.36 | −52.63 |
PCU-lactone-NH-EAIS(a) c | −22.36 | −62.33 | 49.97 | 48.90 | −41.28 | −43.39 |
PCU-lactam-NH-EAIS(b) | −22.25 | −63.76 | 55.16 | 46.05 | −40.31 | −47.06 |
PCU-lactone-NH-EAIS(b) c | −22.67 | −59.18 | 50.16 | 45.94 | −39.36 | −42.95 |
PCU-lactam-CO-EAIS(a) c | −23.82 | −64.47 | 47.35 | 43.28 | −45.89 | −49.18 |
PCU-lactone-CO-EAIS(a) | −11.47 | −57.01 | 39.23 | 34.16 | −41.77 | −46.36 |
PCU- lactam-CO-EAIS(b) c | −23.82 | −64.47 | 46.58 | 43.28 | −45.89 | −49.18 |
PCU-lactone-CO-EAIS(b) | −20.95 | −62.08 | 50.62 | 46.85 | −41.35 | −44.01 |
PCU-lactam(a) | −1.48 | −34.13 | 12.73 | 12.39 | −29.52 | −27.63 |
PCU-lactone(a) | −2.51 | −25.61 | 14.05 | 13.34 | −28.19 | −17.37 |
PCU-lactam(b) | −1.88 | −30.14 | 14.94 | 14.99 | −29.69 | −19.99 |
PCU-lactone(b) | −5.30 | −27.26 | 17.60 | 17.53 | −23.39 | −17.92 |