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Secondary structural content of Acetyl-(Ala)7-amide from Langevin T-REMD simulations with a dielectric constant of 80.
| Force Field | %αR | %C5 | %PPII |
|---|---|---|---|
| Drude-1 | 3.8±0.1 | 84.9±0.1 | 0.5±0 |
| Drude-2 | 7.8±0.2 | 9.9±0.1 | 52.2±0.4 |
| Drude-3 | 62.0±1.0 | 20.8±0.6 | 15.5±0.3 |
| CHARMM36 | 28.1±0.6 | 25.5±0.4 | 9.2±0.3 |
%αR represents the percentage of residues with occupying the helical region. Averages and standand errors based on 5 blocks of 20 ns.
