Conformational analysis of hexapseudopeptides mimicking reverse turn structures induced by a modified (S)-proline. A combined spectroscopic and molecular dynamics investigation. Part 4 |
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| Authors: | Daniele Balducci Matteo Calvaresi Gianni Porzi |
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| Institution: | 1. Dipartimento di Chimica ‘G. Ciamician’ , Università di Bologna , Via Selmi 2, 40126 Bologna, Italy daniele.balducci4@unibo.it;3. Dipartimento di Chimica ‘G. Ciamician’ , Università di Bologna , Via Selmi 2, 40126 Bologna, Italy |
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| Abstract: | The structure of unnatural hexapeptides containing three L-valine units and three unnatural α-amino acids ((2R)-methyl aspartic acid, (2S)-methylornitine and modified proline) has been elucidated using 1H-NMR and IR spectroscopy and conformational analysis based on molecular dynamics (MD) and cluster analysis. The MD analysis, which provides conformer populations and hydrogen-bond lifetimes, is in good agreement with the 1H-NMR and IR data. |
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| Keywords: | conformational analysis molecular dynamics unnatural hexapeptides cluster analysis NMR spectroscopy |
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