Table 1.
Energy term | C state | O state | O state–C state |
kcal/mol | |||
vdW | −1,229.0 ± 28.5 (0.57) | −1,193.7 ± 28.7 (0.57) | 35.3 |
vdW MPD | −287.1 ± 14.3 (0.29) | −268.8 ± 13.9 (0.28) | 18.3 |
Electrostatic | 5,8172.7 ± 342.8 (6.9) | 5,8170.0 ± 340.7 (6.8) | −2.7 |