Header

UZH-Logo

Maintenance Infos

Implications of short time scale dynamics on long time processes


Abstract

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.

Abstract

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.

Statistics

Citations

Dimensions.ai Metrics
6 citations in Web of Science®
8 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

13 downloads since deposited on 05 Sep 2019
12 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, further contribution
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > Radiation
Physical Sciences > Instrumentation
Physical Sciences > Condensed Matter Physics
Physical Sciences > Spectroscopy
Language:English
Date:1 November 2017
Deposited On:05 Sep 2019 13:03
Last Modified:16 Apr 2020 00:08
Publisher:American Institute of Physics
ISSN:2329-7778
OA Status:Gold
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1063/1.4996448
Project Information:
  • : FunderNCCR MUST
  • : Grant ID
  • : Project Title
  • : FunderEuropean Research Council (ERC) via the Advanced Investigator Grant DYNALLO
  • : Grant ID
  • : Project Title
  • : FunderERC advanced grant "Filatmo"
  • : Grant ID
  • : Project Title

Download

Gold Open Access

Download PDF  'Implications of short time scale dynamics on long time processes'.
Preview
Content: Published Version
Filetype: PDF
Size: 8MB
View at publisher
Licence: Creative Commons: Attribution 4.0 International (CC BY 4.0)