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Issue 28, 2011
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Simulating electron spin resonance spectra of macromolecules labeled with two dipolar-coupled nitroxide spin labels from trajectories

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Abstract

An efficient method for simulating continuous-wave electron spin resonance spectra (ESR) of molecules labeled with two dipolar-coupled nitroxides from trajectories of the molecular motion is presented. Two approximate treatments of the dipolar spin evolution, resulting in significantly shorter simulation times, are examined in order to determine their range of applicability. The approach is illustrated in the context of a double-helical B-DNA. ESR spectra for DNA undergoing anisotropic global diffusion and internal stretching dynamics are calculated for three different labeling geometries with the spin labels bracketing, respectively, three, two and one base pairs. While multifrequency spectra of all three labeling schemes are very sensitive to DNA tumbling, the last one is found to be most informative about the local DNA dynamics.

Graphical abstract: Simulating electron spin resonance spectra of macromolecules labeled with two dipolar-coupled nitroxide spin labels from trajectories

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Publication details

The article was received on 18 Feb 2011, accepted on 20 May 2011 and first published on 20 Jun 2011


Article type: Paper
DOI: 10.1039/C1CP20430K
Citation: Phys. Chem. Chem. Phys., 2011,13, 12785-12797
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    Simulating electron spin resonance spectra of macromolecules labeled with two dipolar-coupled nitroxide spin labels from trajectories

    D. Sezer and S. Th. Sigurdsson, Phys. Chem. Chem. Phys., 2011, 13, 12785
    DOI: 10.1039/C1CP20430K

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