Table 2. Rupture Force (Fmax), Unbinding Time (tmax), Work of the External Force (W), Nonequilibrium Binding (ΔGbind), and Unbinding (ΔGunbind) Free Energy Barriers Obtained from the Five Independent SMD Trajectories of Four Complexes at Pulling Speeds v = 0.5, 1.5, and 5 nm/nsa.
|
Fmax (pN) |
tmax (ps) |
W (kcal/mol) |
ΔGbind(kcal/mol) |
ΔGunbind (kcal/mol) |
||||||
|---|---|---|---|---|---|---|---|---|---|---|
| pulling speed v (nm/ns) | CR3022–RBD | 4A8–NTD | CR3022–RBD | 4A8–NTD | CR3022–RBD | 4A8–NTD | CR3022–RBD | 4A8–NTD | CR3022–RBD | 4A8–NTD |
| 0.5 | 1665.2 ± 121.3 | 638.2 ± 57.1 | 6094.0 ± 218.3 | 2922.0 ± 170.9 | 438.2 ± 5.9 | 152.2 ± 4.0 | 313.5 ± 4.0 | 79.6 ± 4.1 | 313.1 ± 4.5 | 78.4 ± 1.9 |
| 1.5 | 1843.5 ± 146.4 | 1001.4 ± 85.3 | 2015.8 ± 131.2 | 1265.8 ± 154.8 | 607.2 ± 5.6 | 305.9 ± 5.7 | 393.8 ± 5.1 | 131.1 ± 5.5 | 387.7 ± 2.6 | 129.0 ± 5.9 |
| 5 | 2437.5 ± 155.1 | 1354.8 ± 108.7 | 726.3 ± 54.8 | 463.2 ± 57.5 | 1076.4 ± 7.7 | 647.7 ± 6.9 | 498.5 ± 5.6 | 216.9 ± 7.8 | 478.9 ± 7.9 | 189.9 ± 6.7 |
| CR3022–S protein | 4A8- S protein | CR3022- S protein | 4A8- S protein | CR3022–S protein | 4A8–S protein | CR3022–S protein | 4A8–S protein | CR3022–S protein | 4A8–S protein | |
|---|---|---|---|---|---|---|---|---|---|---|
| 0.5 | 490.8 ± 36.3 | 241.4 ± 21.1 | 3848.0 ± 146.2 | 2720.0 ± 115.8 | 100.2 ± 1.0 | 37.1 ± 1.8 | 37.8 ± 1.3 | 14.5 ± 1.2 | 37.6 ± 1.4 | 14.3 ± 0.7 |
| 1.5 | 618.0 ± 42.3 | 559.7 ± 39.8 | 1030.2 ± 77.9 | 781.5 ± 74.2 | 161.2 ± 4.8 | 111.9 ± 5.8 | 62.8 ± 3.6 | 45.4 ± 3.6 | 62.3 ± 2.8 | 44.9 ± 2.1 |
| 5 | 947.4 ± 47.7 | 900.8 ± 48.8 | 413.2 ± 51.3 | 324.1 ± 27.7 | 337.7 ± 4.2 | 285.9 ± 6.5 | 88.6 ± 2.6 | 73.4 ± 3.4 | 87.3 ± 5.3 | 70.6 ± 2.3 |
a
The errors represent standard deviations. The results were obtained by the CHARMM36 force field.