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Ab Initio Calculations of Proline Vibrations With and Without Water: Consequences on the Infrared Spectra of Proline-Rich Proteins

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Abstract:

The infrared spectra of proline-rich proteins display a strong band in the 1450 cm–1 region. In the literature, this band has been assigned either to the deformation modes of the CH2 and CH3 groups or to the CN stretching mode of proline residues. In order to establish the correct assignment of this band, the impact of proline vibrations in a polypeptide chain is studied and ab initio calculations are performed for a model molecule (I) containing a repeat unit of polyproline. A strong band is effectively calculated in the 1450 cm–1 region and mostly assigned to CN stretching, whereas, due to the absence of the N–H bond, there is no amide II band. These results are in good agreement with the spectral features observed in the Fourier transform infrared (FT-IR) spectra of gliadins. Moreover, the spectral shifts calculated when a water molecule is complexed with (I) are consistent with the hydration effect observed in the experimental data.

Keywords: AB INITIO CALCULATIONS; GLIADINS; PROLINES; VIBRATION MODE

Document Type: Short Communication

DOI: http://dx.doi.org/10.1366/11-06284

Affiliations: 1: Centre de Recherche Paul-Pascal, Université Bordeaux-1 CNRS, UPR 8641, 115 avenue A. Schweitzer, F-33600 Pessac, France; Université Montpellier 2, Laboratoire Charles Coulomb UMR 5221, F-34095, Montpellier, France; CNRS, Laboratoire Charles Coulomb UMR 5221, F-34095, Montpellier, France. amelie.banc@univ-montp2.fr 2: Laboratoire de Chimie et Biologie des Membranes et Nanoobjets, Université Bordeaux-1, UMR 5248-CNRS, ENITAB, 2 rue Robert Escarpit, F-33607 Pessac, France 3: Institut des Sciences Moléculaires, Université Bordeaux-1, CNRS, UMR 5255, F33405 Talence, France

Publication date: July 1, 2011

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