Implications of short time scale dynamics on long time processes

El Hage, Krystel and Brickel, Sebastian and Hermelin, Sylvain and Gaulier, Geoffrey and Schmidt, Cédric and Bonacina, Luigi and van Keulen, Siri C. and Bhattacharyya, Swarnendu and Chergui, Majed and Hamm, Peter and Rothlisberger, Ursula and Wolf, Jean-Pierre and Meuwly, Markus. (2018) Implications of short time scale dynamics on long time processes. Structural Dynamics, 4 (6). 061507.

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Official URL: https://edoc.unibas.ch/94227/

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This review provides a comprehensive overview of the structural dynamics in topical gas- and condensed-phase systems on multiple length and time scales. Starting from vibrationally induced dissociation of small molecules in the gas phase, the question of vibrational and internal energy redistribution through conformational dynamics is further developed by considering coupled electron/proton transfer in a model peptide over many orders of magnitude. The influence of the surrounding solvent is probed for electron transfer to the solvent in hydrated I − . Next, the dynamics of a modified PDZ domain over many time scales is analyzed following activation of a photoswitch. The hydration dynamics around halogenated amino acid side chains and their structural dynamics in proteins are relevant for iodinated TyrB26 insulin. Binding of nitric oxide to myoglobin is a process for which experimental and computational analyses have converged to a common view which connects rebinding time scales and the underlying dynamics. Finally, rhodopsin is a paradigmatic system for multiple length- and time-scale processes for which experimental and computational methods provide valuable insights into the functional dynamics. The systems discussed here highlight that for a comprehensive understanding of how structure, flexibility, energetics, and dynamics contribute to functional dynamics, experimental studies in multiple wavelength regions and computational studies including quantum, classical, and more coarse grained levels are required.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:17 Apr 2023 06:55
Deposited On:17 Apr 2023 06:55

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