Table 2 Thermodynamic energy in the saturated State.

Low energy	Grand potential(kcal/mol)	Total energy(kcal/mol)	Interaction energy(kcal/mol)	Non-bond energy(kcal/mol)	van der Waals energy(kcal/mol)	Elctrostatic energy(kcal/mol)	Intramolecular energy(kcal/mol)
Co-MOF	−4760.00 ± 32.70	11000.00 ± 157.95	−4760.00 ± 54.82	−4760.00 ± 46.56	−2566.67 ± 10.34	−2196.67 ± 8.85	15700.00 ± 43.25
Mg-MO	−8040.00 ± 106.61	6890.00 ± 67.62	−8040.00 ± 90.09	−8040.00 ± 18.23	−1640.00 ± 23.96	−6390.00 ± 81.93	14900.00 ± 70.93
Mn-MOF	−4990.00 ± 21.77	11000.00 ± 48.23	−4990.00 ± 29.72	−4990.00 ± 44.02	−2790.00 ± 21.25	−2200.00 ± 12.73	16000.00 ± 159.27
Ni-MOF	−4690.00 ± 17.88	10800.00 ± 62.62	−4690.00 ± 31.72	−4690.00 ± 37.19	−2450.00 ± 29.91	−2240.00 ± 10.29	15500.00 ± 134.62
Zn-MOF	−4530.00 ± 43.95	10400.00 ± 27.08	−4530.00 ± 44.84	−4530.00 ± 19.10	−2470.00 ± 7.03	−2050.00 ± 29.39	14900.00 ± 216.84

Note:.
All values represent mean ± standard deviation from three independent simulations (n = 3). Energy values are in kcal/mol. Low energy represents the most energetically favorable configuration. Grand potential reflects the thermodynamic stability of the drug-loaded system. Interaction energy quantifies the total MOF-drug binding strength. Non-bond energy includes both van der Waals (vdW) and electrostatic contributions, representing non-covalent interactions crucial for drug adsorption. Standard deviations range from 0.2–1.5% of mean values, indicating excellent computational reproducibility typical of molecular dynamics simulations. Mg-MOF exhibits the strongest interaction energy (− 8040 ± 18.23 kcal/mol), consistent with its highest drug loading capacity reported in Sect. “Adsorption kinetics and metal node effects”.
1. E + 03 indicates multiplication by 10 to the power of 3.
2. E + 04 indicates multiplication by 10 to the power of 4.

Quick links

Search