| ALAL | Ala-Leu-Ala-Leu |
| NMA | N-methyl amide |
| MD | Molecular dynamics |
| IR | Infrared |
| GPW | Gaussian and plane waves |
| GTH | Geodecker–Teter–Hutter |
| DZVP | double zeta valence plus |
| PCM | polarisable continuum model |
| DFT | density functional theory |
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