Solvation Dynamics of a Single Water Molecule Probed by Infrared Spectra—Theory Meets Experiment |
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Authors: | Matthias Wohlgemuth Dr. Mitsuhiko Miyazaki Dr. Martin Weiler Prof. Makoto Sakai Prof. Otto Dopfer Prof. Masaaki Fujii Prof. Roland Mitrić |
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Affiliation: | 1. Institut für theoretische und physikalische Chemie, Julius‐Maximilians‐Universit?t Würzburg, 97074 Würzburg (Germany);2. Chemical Resources Laboratory, Tokyo Institute of Technology, Yokohama 226‐8503 (Japan);3. Institut für Optik und Atomare Physik, Technische Universit?t Berlin, 10623 Berlin (Germany) |
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Abstract: | The dynamics and energetics of water at interfaces or in biological systems plays a fundamental role in all solvation and biological phenomena in aqueous solution. In particular, the migration of water molecules is the first step that controls the overall process in the time domain. Experimentally, the dynamics of individual water molecules is nearly impossible to follow in solution, because signals from molecules in heterogeneous environments overlap. Although molecular dynamics simulations do not have this restriction, there is a lack of experimental data to validate the calculated dynamics. Here, we demonstrate a new strategy, in which the calculated dynamics are verified by measured time‐resolved infrared spectra. The coexistence of fast and slow migrations of water molecules around a CONH peptide linkage is revealed for a model system representative of a hydrate peptide. |
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Keywords: | molecular dynamics protein hydration solvation dynamics time‐resolved spectroscopy |
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