| Dynamic nuclear polarization coupling factors calculated from molecular dynamics simulations of a nitroxide radical in water. | |
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MedLine Citation:
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PMID: 19639137 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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The magnetic resonance signal obtained from nuclear spins is strongly affected by the presence of nearby electronic spins. This effect finds application in biomedical imaging and structural characterization of large biomolecules. In many of these applications nitroxide free radicals are widely used due to their non-toxicity and versatility as site-specific spin labels. We perform molecular dynamics simulations to study the electron-nucleus interaction of the nitroxide radical TEMPOL and water in atomistic detail. Correlation functions corresponding to the dipolar and scalar spin-spin couplings are computed from the simulations. The dynamic nuclear polarization coupling factors deduced from these correlation functions are in good agreement with experiment over a broad range of magnetic field strengths. The present approach can be applied to study solute-solvent interactions in general, and to characterize solvent dynamics on the surfaces of proteins or other spin-labeled biomolecules in particular. |
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Authors:
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Deniz Sezer; M J Prandolini; Thomas F Prisner |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2009-07-06 |
Journal Detail:
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Title: Physical chemistry chemical physics : PCCP Volume: 11 ISSN: 1463-9076 ISO Abbreviation: Phys Chem Chem Phys Publication Date: 2009 Aug |
Date Detail:
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Created Date: 2009-07-29 Completed Date: 2009-11-25 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100888160 Medline TA: Phys Chem Chem Phys Country: England |
Other Details:
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Languages: eng Pagination: 6626-37 Citation Subset: - |
Affiliation:
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Institut für Physikalische und Theoretische Chemie, J. W. Goethe-Universität, 60438 Frankfurt am Main, Germany. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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