Table 3 Binding free energy estimated by the MM/PBSA method, for one replicate at each CLFchimera concentration
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) |
|---|---|---|---|---|---|
1-CLFchimera | −152 ± 1 | −2396 ± 2 | 1782 ± 3 | −20.75 ± 0.1 | −786 ± 3 |
2-CLFchimera | − 176 ± 1 | − 2398 ± 3 | 1650 ± 7 | −21.6 ± 0.1 | −946 ± 4 |
3-CLFchimera | − 137 ± 2 | − 2171 ± 6 | 1323 ± 10 | −17.5 ± 0.2 | −1004 ± 4 |
4-CLFchimera | −137 ± 4 | − 2001 ± 11 | 1137 ± 24 | −36 ± 0.5 | −1027 ± 16 |