Table 1 Average MM/PBSA free energies of dimer-bilayer complexes calculated from the MD simulations performed in quintuplicate.
| Â | A-ECG dimer | A-EGCG dimer | A-EC dimer | B-EC dimer |
|---|---|---|---|---|
van der Waal energy (kJ/mol) | −218.76 ± 15.18 | −232.86 ± 15.27 | −151.58 ± 11.01 | −135.77 ± 8.57 |
Electrostattic energy (kJ/mol) | −168.83 ± 19.27 | −250.67 ± 11.46 | −164.05 ± 7.12 | −138.36 ± 9.31 |
Polar solvation energy (kJ/mol) | 328.85 ± 17.46 | 346.48 ± 11.19 | 336.01 ± 12.71 | 306.33 ± 10.16 |
SASA energy (kJ/mol) | −62.60 ± 8.79 | −42.30 ± 6.02 | −71.10 ± 6.14 | −63.11 ± 6.40 |
Binding energy (kJ/mol) | −121.34 ± 12.87 | −179.35 ± 7.09 | −50.72 ± 4.85 | −30.61 ± 3.97 |
