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  Solvent‐Enhanced Conformational Flexibility of Cyclic Tetrapeptides

Berger, N., Wollny, L. J. B., Sokkar, P., Mittal, S., Mieres-Perez, J., Stoll, R., et al. (2019). Solvent‐Enhanced Conformational Flexibility of Cyclic Tetrapeptides. ChemPhysChem, 20(13), 1664-1670. doi:10.1002/cphc.201900345.

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 Urheber:
Berger, Nadja1, Autor
Wollny, Laura J. B.2, Autor           
Sokkar, Pandian2, 3, Autor           
Mittal, Sumit2, 3, Autor           
Mieres-Perez, Joel3, Autor
Stoll, Raphael4, Autor
Sander, Wolfram1, Autor
Sanchez-Garcia, Elsa2, 3, Autor           
Affiliations:
1Organische Chemie II, Ruhr-University of Bochum, Universitätsstr. 150, 44780 Bochum, Germany, ou_persistent22              
2Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1950289              
3Computational Biochemistry, Center of Medical Biotechnology, University of Duisburg-Essen, Universitätsstr. 2, 45141 Essen, ou_persistent22              
4Biomolecular NMR Spectroscopy, Ruhr-University of Bochum, Universitätsstr. 150, 44780 Bochum, Germany, ou_persistent22              

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Schlagwörter: cyclic peptides; NMR spectroscopy; IR spectroscopy; Replica Exchange Molecular Dynamics; Quantum Mechanics/Molecular Mechanics
 Zusammenfassung: Solvent and temperature can affect the structural properties of cyclic peptides by controlling their flexibility. Here, we investigate two cyclic peptides, featuring beta turns. Using temperature‐dependent NMR and FT‐IR, we observed a pronounced temperature effect on the conformation of the cyclic peptide D‐1 in CHCl3 but a much smaller effect in CH3CN. Almost no effect was observed for its diastereomer L‐1 within a similar temperature range and using the same solvents. With the aid of Replica Exchange Molecular Dynamics simulations and Quantum Mechanics/Molecular Mechanics calculations, we were able to explain this behavior based on the increased flexibility of D‐1 (in CHCl3) in terms of intramolecular hydrogen bonding. The largest temperature dependence is observed for D‐1 in CHCl3, while the temperature effect is less pronounced for L‐1 in CHCl3 and for both peptides in CH3CN. This work provides new insights into the role of the environment and temperature on the conformations of cyclic peptides.

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Sprache(n): eng - English
 Datum: 2019-04-082019-05-022019-07-02
 Publikationsstatus: Online veröffentlicht
 Seiten: 7
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1002/cphc.201900345
 Art des Abschluß: -

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Titel: ChemPhysChem
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Weinheim, Germany : Wiley-VCH
Seiten: - Band / Heft: 20 (13) Artikelnummer: - Start- / Endseite: 1664 - 1670 Identifikator: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790