Table 4 Total binding free energy and its components of Model2_CR3022 and Wild_CR3022
Parameters | Model2_CR3022 (kcal/mol) | Wild_CR3022 (kcal/mol) |
|---|---|---|
Van der Waals energy |  − 262.64 |  − 134.52 |
Electrostatic energy |  − 277.45 |  − 174.56 |
Generalized born model | 431.86 | 222.46 |
Surface area |  − 32.20 |  − 16.68 |
Total binding free energy |  − 140.42 |  − 103.31 |