Table 1.
The probabilities of the R9 peptides adsorption at POPC, n(R9)ad, and of R9 aggregation occurring at POPC. The contributions of three different interactions between specific groups in R9 peptides are given in percentages in systems with low peptide concentration. Error bars were estimated by the standard deviation of three individual 500 ns MD simulation blocks.
| System | n (R9)ad / % | Aggregation / % | Gdm+ – Gdm+ / % | Gdm+ – COO- / % | NH3+ – COO- / % |
|---|---|---|---|---|---|
| Water | 61.7 ± 1.7 | 2.2 ± 0.3 | 41.0 ± 3.3 | 53.7 ± 2.3 | 5.3 ± 3.5 |
| 0.133 m NaCl | 61.7 ± 1.7 | 3.9 ± 0.7 | 36.7 ± 3.6 | 57.6 ± 3.6 | 5.8 ± 2.4 |
| 1.036 m NaCl | 53.3 ± 6.7 | 31.4 ± 6.3 | 49.3 ± 2.0 | 46.7 ± 1.4 | 4.0 ± 0.8 |
| 0.133 m CaCl2 | 55.0 ± 1.7 | 11.4 ± 6.2 | 42.4 ± 1.2 | 50.4 ± 1.7 | 7.2 ± 1.9 |
| 1.036 m CaCl2 | 36.7 ± 6.7 | 43.3 ± 5.8 | 50.9 ± 2.6 | 42.7 ± 1.9 | 6.5 ± 1.8 |