Tyrosine-glycine revisited: Resolving the discrepancy between theory and experiment

- Energies of 20 Tyr-Gly conformers were calculated with DSD-PBEP86/aug-cc-VTZ at 0 and 400 K.
- Thermal effects at 400 K explain why conformer 1 is missing in experimental IR spectra.
- Reinterpretation of the spectra resolves the apparent absence of two other conformers.
- Disagreement between theory and experiment can therefore be resolved.