Table 5. Data Used in the Extended Linear Response Calculationsa.
| complex | ⟨Vel⟩ (kJ/mol) | ⟨VvdW⟩ (kJ/mol) | Δ⟨Vel⟩ (kJ/mol) | Δ⟨VvdW⟩ (kJ/mol) | ΔGbind experiment (kJ/mol) | calculated ΔSASA (Å2) |
|---|---|---|---|---|---|---|
| 1–WT | –617 | –199 | +9 | –137 | –28.8 | 277 |
| 1–N75A | –581 | –224 | +45 | –162 | –19.5 | 307 |
| 1–N75L | –590 | –220 | +36 | –158 | –23.9 | 294 |
| 1–wb | –626 | –62 | ||||
| 2–WT | –1643 | –134 | +60 | –119 | –25.0 | 232 |
| 2–N75A | –1671 | –141 | +32 | –126 | –26.4 | 231 |
| 2–N75L | –1684 | –119 | +19 | –104 | –26.4 | 230 |
| 2–wb | –1703 | –15 | ||||
| 3–WT | –1071 | –150 | +53 | –149 | –22.2 | 270 |
| 3–wb | –1124 | –1.4 | ||||
| 4–WT | –1717 | –160 | +167 | –159 | –19.4 | 247 |
| 4–wb | –1884 | +0.6 | ||||
| 5–WT | –532 | –166 | +73 | –125 | –18.4 | 311 |
| 5–wb | –605 | –41 | ||||
| 6–WT | –1753 | –172 | +140 | –147 | –15.4 | 274 |
| 6–wb | –1893 | –25 |
a
Broken brackets, ⟨X⟩, indicate the average of an ensemble, where the ensemble of structures is obtained from molecular dynamics simulations. Abbreviations: el, electrostatic; vdW, van der Waals; SASA, solvent accessible surface area; wb, water box.