Jump to main content
Jump to site search

Issue 31, 2009
Previous Article Next Article

Dynamic nuclear polarization coupling factors calculated from molecular dynamics simulations of a nitroxide radical in water

Author affiliations

Abstract

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.

Graphical abstract: Dynamic nuclear polarization coupling factors calculated from molecular dynamics simulations of a nitroxide radical in water

Back to tab navigation

Publication details

The article was received on 20 Mar 2009, accepted on 15 Jun 2009 and first published on 06 Jul 2009


Article type: Paper
DOI: 10.1039/B905709A
Citation: Phys. Chem. Chem. Phys., 2009,11, 6626-6637
  •   Request permissions

    Dynamic nuclear polarization coupling factors calculated from molecular dynamics simulations of a nitroxide radical in water

    D. Sezer, M. J. Prandolini and T. F. Prisner, Phys. Chem. Chem. Phys., 2009, 11, 6626
    DOI: 10.1039/B905709A

Search articles by author

Spotlight

Advertisements