A combined EPR and MD simulation study of a nitroxyl spin label with restricted internal mobility sensitive to protein dynamics

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Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Chami, Fatima, White, Gaye F. and Thomson, Andrew J. (2017) A combined EPR and MD simulation study of a nitroxyl spin label with restricted internal mobility sensitive to protein dynamics. Journal of Magnetic Resonance, 274. 24–35. ISSN 1090-7807

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Abstract

EPR studies combined with fully atomistic Molecular Dynamics (MD) simulations and an MD-EPR simulation method provide evidence for intrinsic low rotameric mobility of a nitroxyl spin label, Rn, compared to the more widely employed label MTSL (R1). Both experimental and modelling results using two structurally different sites of attachment to Myoglobin show that the EPR spectra of Rn are more sensitive to the local protein environment than that of MTSL. This study reveals the potential of using the Rn spin label as a reporter of protein motions.

Item Type: Article
Uncontrolled Keywords: epr spectroscopy,spin labels,molecular dynamics simulations,mtsl,protein dynamics
Faculty \ School: Faculty of Science > School of Chemistry (former - to 2024)
Faculty of Science > School of Biological Sciences
UEA Research Groups: Faculty of Science > Research Groups > Biophysical Chemistry (former - to 2017)
Faculty of Science > Research Groups > Chemistry of Light and Energy
Faculty of Science > Research Groups > Chemistry of Life Processes
Faculty of Science > Research Centres > Centre for Molecular and Structural Biochemistry
Faculty of Science > Research Groups > Centre for Photonics and Quantum Science
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Depositing User: Pure Connector
Date Deposited: 11 Nov 2016 17:00
Last Modified: 09 Dec 2024 01:25
URI: https://ueaeprints.uea.ac.uk/id/eprint/61310
DOI: 10.1016/j.jmr.2016.11.001

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