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Linear-Polarized IR-Spectroscopic and Structural Elucidation of Glycyl-L-Phenylalanyl-Glycine Hydrochloride Monohydrate

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As a part of our spectroscopic and structural elucidation of small peptides, their salts and metal complexes, the polarized IR-spectroscopic and structural elucidation of the protonated form of glycyl-L-phenylalanyl-glycine as hydrochloride monohydrate (H-Gly-Phe-Gly-OHxHClxH2O) is reported. The obtained structure of the protonated tripeptide is supported by quantum chemical ab initio calculations at UHF level of theory and 6-31++G**, showing only one stable conformer with two intermolecular NH3 +…OH2 and (C=O)OH…OH2 hydrogen bonds. The Nterminus amide O=C-N-H amide fragment is flat trans-configured with a dihedral angle value of 179.0(7)°, while the corresponding group at Cterminus is with transoide-configurated and value of the dihedral angle of 151.1(3)°, respectively. In addition data of 1H- and 13C magnetic resonance spectroscopy (NMR), thermogravimetry (TGA), differential scanning calorimetry (DSC) and high performed liquid chromatography (HPLC) with tandem mass spectrometry (HPLC-MS/MS) as presented.

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Keywords: 1H- and 13C NMR; H-Gly-Phe-Gly-OH; HPLC MS/MS; Tripeptide; quantum chemical calculations; salt; solid-state linear polarized IR-spectroscopy

Document Type: Research Article

Publication date: March 1, 2008

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  • Protein & Peptide Letters publishes short papers in all important aspects of protein and peptide research, including structural studies, recombinant expression, function, synthesis, enzymology, immunology, molecular modeling, drug design etc. Manuscripts must have a significant element of novelty, timeliness and urgency that merit rapid publication. Reports of crystallisation, and preliminary structure determinations of biologically important proteins are acceptable. Purely theoretical papers are also acceptable provided they provide new insight into the principles of protein/peptide structure and function.
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