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Paramagnetic Perturbation of the 19F NMR Chemical Shift in Fluorinated Cysteine by O2: A Theoretical Study
Örebro University, School of Science and Technology. (Biophysical Chemistry)
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2009 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 113, no 31, 10916-10922 p.Article in journal (Refereed) Published
Abstract [en]

We present a combined molecular dynamics and density functional theory study of dioxygen-induced perturbation of the 19F NMR chemical shifts in an aqueous solution of fluorinated cysteine under 100 atm of O2 partial pressure. Molecular dynamics simulations are carried out to determine the dominant structures of O2 and the fluorinated cysteine complexes in water, and the collected structural information is exploited in computation of 19F chemical shifts using density functional theory. The obtained results indicate that the density redistribution of the O2 unpaired electrons between the dioxygen and fluorinated cysteine is responsible for the experimentally observed perturbation of the 19F NMR chemical shifts, where the Fermi contact interaction plays the key role. The O2-induced paramagnetic 19F chemical shift, averaged over the simulation trajectory, is comparable with the reported experimental values, proving the availability of the developed strategy for modeling 19F NMR chemical shifts in the presence of paramagnetic agents in an aqueous solution. The applicability of the combined molecular dynamics/density functional theory approach for dioxygen NMR perturbation to all resonating nuclei including 1H, 13C, 15N, and 19F is emphasized, and the ramification of this for investigations of membrane protein structures is discussed.

Place, publisher, year, edition, pages
Washington, D. C.: American Chemical Society (ACS), 2009. Vol. 113, no 31, 10916-10922 p.
National Category
Natural Sciences Chemical Sciences Physical Chemistry
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-8731DOI: 10.1021/jp902659sISI: 000268479000046PubMedID: 19606811Scopus ID: 2-s2.0-68149124047OAI: oai:DiVA.org:oru-8731DiVA: diva2:280546
Available from: 2009-12-10 Created: 2009-12-10 Last updated: 2017-02-20Bibliographically approved

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Tu, Yaoquan
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CiteExportLink to record
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Citation style
  • apa
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  • modern-language-association-8th-edition
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