Isolated β‐Turn Model Systems Investigated by Combined IR/UV Spectroscopy |
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| Authors: | Dr Kirsten Schwing Dr Holger Fricke Dr Kristina Bartl Dr Jolanta Polkowska Prof Dr Thomas Schrader Prof Dr Markus Gerhards |
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| Affiliation: | 1. Fachbereich Chemie and research center OPTIMAS, Physikalische und Theoretische Chemie, TU Kaiserslautern, Erwin‐Schr?dinger‐Stra?e 52, 67663 Kaiserslautern (Germany), Fax: (+49)?631‐205‐2750;2. Fachbereich Chemie, Institut für Organische Chemie, Universit?t Duisburg‐Essen, Universit?tsstra?e 1, 45117 Essen (Germany) |
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| Abstract: | The functionality of bioactive molecules sensitively depends on their structure. For the investigation of intrinsic structural properties, molecular beam experiments combined with laser spectroscopy have proven to be a suitable tool. Herein we present an analysis of the two isolated tripeptide model systems Ac‐Phe‐Tyr(Me)‐NHMe and Boc‐Phe‐Tyr(Me)‐NHMe. For this purpose, mass‐selective combined IR/UV spectroscopy is applied to both substances in a molecular beam experiment. The comparison of the experimental data with DFT calculations, including different functionals as well as dispersion corrections, allows an assignment of both tripeptide models to β‐turns formed independently from the protection groups and supported by the interaction of the two aromatic chromophores. |
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| Keywords: | density functional calculations IR spectroscopy molecular beams peptides protein structures |
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