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Updated: Jun 28, 2026

Measuring Biomolecular DSC Profiles with Thermolabile Ligands to Rapidly Characterize Folding and Binding Interactions
Published on: November 21, 2017
Transferable specific scaling factors for interpretation of infrared spectra of biomolecules from density functional
Yves Bouteiller1, Jean-Christophe Gillet, Gilles Grégoire
1Laboratoire de Physique des Lasers, UMR CNRS 7538, Institut Galilée, Université Paris 13, Villetaneuse, France. yves.bouteiller@univ-paris13.fr
Abstract:
A set of transferable local scaling factors is established for assignment of infrared spectra of molecular systems of biological interest experimentally recorded under gas-phase conditions. Each scaling factor is specific for an experimentally observable vibrational mode chosen among those bringing significant structural information. Those factors are provided for harmonic calculations at the DFT B3LYP and DFT B3PW91 levels respectively with 7 and 2 different basis sets. The used training set of neutral molecules comprises nucleobases, aminoacids, peptides, sugars, and neurotransmitters. The proposed specific scaling factors usable for unambiguous conformer assignments lead to typical prediction errors ca. 10 cm(-1) for free and moderately hydrogen-bonded group frequencies with red-shifts up to 200 cm(-1).
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