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Updated: May 31, 2026

Electron Spin Resonance Micro-imaging of Live Species for Oxygen Mapping
Published on: August 26, 2010
Simulating electron spin resonance spectra of macromolecules labeled with two dipolar-coupled nitroxide spin labels
Deniz Sezer1, Snorri Th Sigurdsson
1Faculty of Engineering and Natural Sciences, Sabancı University, Orhanlı-Tuzla, 34956 Istanbul, Turkey. dsezer@sabanciuniv.edu
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.
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