Table 2. Breakdown of the Free Energy of Binding ΔG of KLVFFA Peptide with Heparin in Low and High Ionic Strength (150 mM NaCl) Aqueous Environments Calculated by the MM-PBSA Method.
| energy component | ΔG (kcal mol–1, 0 mM NaCl) | ΔG (kcal mol–1, 150 mM NaCl) |
|---|---|---|
| van der Waals energy | –15.5 | –23.0 |
| electrostatic energy | –254.2 | –204.2 |
| polar solvation energy | 149.42 | 138.5 |
| SASAa energy | –2.5 | –3.5 |
| total binding energy | –122.7 ± 24 | –92.2 ± 19 |
a
SASA (solvent accessible surface area) used to calculate Gnonopolar energies in the mm-pbsa method.