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. 2018 Jul 16;115(34):E7905–E7913. doi: 10.1073/pnas.1805442115

Table 1.

Summary of all simulations in this paper

Set Mutant System Length (μs) Temperature, K MD simulation type
1 WT* S2 + S3 23.0 300–600 CST
1 WT S2 + S3 8.0 300–550 CST + Umbrella Nhb=60
1 WT S2 + S3 7.0 300–550 CST + Umbrella Nhb=55
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).