Table 3.
Calculation of the binding free energies by the MMPBSA method
| Temperature (K) | Vdw. energy (kJ mol−1) | Elec. energy (kJ mol−1) | Total energy (kJ mol−1) |
|---|---|---|---|
| 310 | − 9.24 | − 26.4 | − 35.6 |
| 313 | − 7.06×10−3 | 0.0954 | 0.0953 |
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