Table 2. Nonequilibrium Work, Wneq, and Rupture Force, Fmax, Obtained in the SMD Simulation for v = 0.5, 1.5, and 5 nm/nsa.
|
v = 0.5 mn/ns |
||||||||
|---|---|---|---|---|---|---|---|---|
|
v = 5 mn/ns |
v = 1.5 mn/ns |
no salt |
150 mM salt |
|||||
| S protein | Wneq (kcal/mol) | Fmax (pN) | Wneq (kcal/mol) | Fmax (pN) | Wneq (kcal/mol) | Fmax (pN) | Wneq (kcal/mol) | Fmax (pN) |
| SARS-CoV-2 | 398.5 ± 5.7 | 1369.2 ± 93.7 | 231.9 ± 9.1 | 960.4 ± 43.2 | 132.1 ± 3.7 | 751.2 ± 42.5 | 135.0 ± 4.9 | 753.1 ± 63.8 |
| SARS-CoV | 263.8 ± 5.1 | 982.1 ± 45.2 | 124.8 ± 8.4 | 626.7 ± 51.8 | 97.9 ± 3.0 | 588.2 ± 53.4 | 98.6 ± 10.3 | 637.3 ± 65.9 |
a
For v = 0.5 nm/ns, an additional simulation was performed at a salt concentration of 150 mM. The errors represent standard deviations.