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Solvation Phenomena of a Tetrapeptide in Water/Trifluoroethanol and Water/Ethanol Mixtures:  A Diffusion NMR, Intermolecular NOE, and Molecular Dynamics Study

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Contribution from the Institut für Organische Chemie, Universität Leipzig, Johannisallee 29, D-04103, Leipzig, Germany, and Institut für Analytische Chemie, Universität Leipzig, Linnéstrasse 3, D-04103 Leipzig, Germany
Cite this: J. Am. Chem. Soc. 2002, 124, 26, 7737–7744
Publication Date (Web):June 6, 2002
https://doi.org/10.1021/ja0259335
Copyright © 2002 American Chemical Society
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    Abstract

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    Solvation of a tetrapeptide, NAc-Ser-Phe-Val-Gly-OMe (1), in water and in water/alcohol mixtures with 2,2,2-trifluoroethanol (TFE)/water or ethanol (ETH)/water has been studied by diffusion NMR and intermolecular NOE measurements. The experimental results were compared with those obtained from detailed Molecular Dynamics (MD) calculations. Independently, all three methods revealed preferential solvation on the surface of the peptide by TFE in the water/TFE mixtures, but not by ETH in the water/ETH mixtures. The MD calculations show that the TFE concentration coating the peptide is higher than that in the bulk, while for ethanol, the concentration is nearly equal to that in the bulk. Calculated site-specific preferential solvation data between TFE, ETH, and water with the different peptide groups have been compared with the NMR data and shown to be in general agreement with the experimental facts.

    †

     Institut für Organische Chemie.

    ‡

     Institut für Analytische Chemie.

    *

     Corresponding author. E-mail:  [email protected]. Phone:  +49 341 9736101. Fax:  +49 341 9711833.

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