Table 1. Individual Contributions of the Interpeptide Binding Free Energies Calculated for the Last 150 ns of Each Trajectory in the PW-D and PG-D Systems (in kcal mol–1)a.
| contribution | PW-D | PG-D |
|---|---|---|
| ΔGbind | –54.739 (±18.685) | –27.584 (±11.847) |
| ΔHMM | –241.996 (±105.642) | –185.145 (±68.752) |
| ΔEelec | –169.391 (±95.823) | –150.682 (±71.374) |
| ΔEvdW | –72.605 (±18.753) | –34.463 (±19.895) |
| ΔGsolv | 187.257 (±90.258) | 157.561 (±61.259) |
| ΔGsolv-np | –15.660 (±3.712) | –8.202 (±3.090) |
| ΔGsolv-pol | 202.917 (±93.074) | 165.763 (±61.767) |
a
See the text for details. Standard deviations are provided in brackets.