IR/UV spectra and quantum chemical calculations of Trp–Ser: Stacking interactions between backbone and indole side-chain
Abstract
We present infrared-UV double resonance C interaction in the lowest energy conformer. Conformational assignments are based on comparison with calculated (B97-D/TZV2P) structures and vibrational frequencies. Inclusion of dispersion in the quantum chemical calculations is mandatory for an accurate description of the conformer energies. We provide comparisons between methods often used in biochemistry and the dispersion-corrected double hybrid functional (B2PLYP-D) as a reference. Only concerted experimental and theoretical studies can unravel the conformational complexity already present in a
- This article is part of the themed collection: Stacking interactions