Table 2.
MD simulations in water. The reported parameters have been evaluated in the last 5 ns of the simulations, as average of two independent simulations.
| Peptide | Solvent Accessible Surface (SAS) | Average COM Distance (nm) | RMSF (nm) | Helicity (%) | ||
|---|---|---|---|---|---|---|
| Peptide 1 (nm2) | Residue 3 2 (%) | Residue 5,8 2 (%) | ||||
| TempL | 79 ± 3 | 65 ± 4 | 24 ± 7 | 1.89 ± 0.04 | 0.26 ± 0.03 | 50 ± 7 |
| F5,8L-TempL | 79 ± 4 | --- | 25 ± 6 | 1.9 ± 0.1 | 0.22 ± 0.06 | 50 ± 7 |
| F5,8A-TempL | 88 ± 2 | --- | 29 ± 9 | 2.5 ± 0.1 | 0.35 ± 0.07 | 38 ± 4 |
| Q3K-TempL | 86 ± 6 | 86 ± 6 | --- | 2.4 ± 0.4 | 0.30 ± 0.09 | 51 ± 6 |
1 The SAS is reported as absolute value; 2 The SAS is calculated as average on the two simulations and it is reported as percentage with respect to the SAS value of the amino acids in water.