Table 1.
Set | Mutant | System | Length (s) | Temperature, K | MD simulation type |
1 | WT* | S2† + S3‡ | 23.0 | 300–600 | CST |
1 | WT | S2 + S3 | 8.0 | 300–550 | CST + Umbrella |
1 | WT | S2 + S3 | 7.0 | 300–550 | CST + Umbrella |
2 | WT | S2 + S3 | 1.0 | 350 | Unbiased |
2 | WT | S2 + S3 | 3.0 | 350 | Unbiased |
2 | WT | S2 + S3 | 7.2 | 350 | Unbiased |
3 | WT | S1§ + S2 + S3 | 6.0 | 350 | Unbiased |
3 | WT | S1 + S2 + S3 | 7.5 | 350 | Unbiased |
4 | WT | S2 + S3 | 0.5 | 300 600 | Thermal unfolding |
4 | WT | S1 + S2 + S3 | 0.5 | 300 600 | Thermal unfolding |
4 | Thr59Met | S2 + S3 | 0.5 | 300 600 | Thermal unfolding |
4 | Thr59Val | S2 + S3 | 0.5 | 300 600 | Thermal unfolding |
Group 2 H3 HA, sequence from ref. 2.
B loop (residues 54–75 of HA2).
Unchanged region between prefusion and postfusion HA structures (residues 76–105 of HA2).
A helix (residue 38–53 of HA2).