Table 2 Binding free energy for the three peptide-DNA systems calculated by the MM/PBSA method (one simulation replicate)
From: Interaction of camel Lactoferrin derived peptides with DNA: a molecular dynamics study
Peptides | van der Waal (kJ/mol) | Electrostatic (kJ/mol) | Polar solvation (kJ/mol) | Non-Polar solvation (kJ/mol) | Binding energy (kJ/mol) |
|---|---|---|---|---|---|
CLFcin | − 141 ± 1 | − 1885 ± 2 | 1707 ± 7 | −21 ± 0.1 | −340 ± 4 |
CLFampin | − 120 ± 1 | − 825 ± 1 | 891 ± 3 | −18.1 ± 0.1 | −71 ± 3 |
CLFchimera | − 152 ± 1 | − 2396 ± 2 | 1781 ± 3 | −20.75 ± 0.1 | −786 ± 3 |