Table 3. Calculated Free Energy of Binding to EGFR for EGF and GE11 (MMPBSA)a.
| EGFR ligand | van der Waals energy (kJ/mol) | electrostatic energy (kJ/mol) | polar solvation energy (kJ/mol) | SASA energy (kJ/mol) | binding energy (kJ/mol) |
|---|---|---|---|---|---|
| EGF | –558.426 ± 33.4 | –395.031 ± 116.3 | 392.68 ± 60.5 | –60.908 ± 3.6 | –621.68 ± 165.72 |
| GE11 | –234.07 ± 27.3 | –192.73 ± 42.9 | 292.64 ± 66.2 | –29.264 ± 3.5 | –163.43 ± 33.08 |
a
The free energy of binding was calculated by summing the van der Waals, solvent-accessible surface area (SASA), and electrostatic energy and subtracting the polar solvation energy.