Table 5 MM/GBSA profiles of the complex, maesopsin 6-O-glucoside with the accessory gene regulator protein A.

Time (ns)	ΔG bind (kcal/mol)	ΔG bind Coulomb (kcal/mol)	ΔG bind covalent (kcal/mol)	ΔG bind Vander (kcal/mol)	ΔG bind H Bond (kcal/mol)	ΔG bind Lipophilic (kcal/mol)	ΔG binding SolvGB (kcal/mol)
0	−63.52	−54.80	6.83	−49.24	−4.38	−10.23	49.43
100	−47.70	−19.57	2.32	−47.18	−2.03	−11.43	30.90
200	−37.98	−10.90	4.86	−46.99	−1.78	−11.44	28.61
300	−42.63	−24.15	2.87	−36.48	−1.94	−9.67	27.02
400	−40.21	−29.29	7.42	−43.92	−3.95	−8.43	38.18
500	−42.73	−16.63	4.71	−46.00	−2.67	−11.43	29.30
600	−43.27	−14.24	4.23	−46.73	−2.24	−12.31	28.33
700	−47.61	−23.88	3.93	−42.46	−3.49	−11.88	30.57
800	−54.85	−22.52	6.15	−49.39	−3.20	−12.10	28.10
900	−42.84	−24.54	2.67	−43.48	−2.66	−10.84	37.18
1000	−33.82	−23.21	1.77	−40.06	−2.08	−9.96	40.58
Avg	−45.20	−23.98	4.34	−44.72	−2.77	−10.88	33.47

ΔG bind free energy of binding, ΔG bind Coulomb Coulomb energy, ΔG bind covalent covalent energy (internal energy), ΔG bind Vander van der Waals energy, ΔG bind H bond hydrogen bonding energy, ΔG bind lipophilic hydrophobic energy (non-polar contribution estimated by solvent accessible surface area).

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