title   
  

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

Sezer, Deniz and Sigurdsson, Snorri Th. (2011) Simulating electron spin resonance spectra of macromolecules labeled with two dipolar-coupled nitroxide spin labels from trajectories. Physical Chemistry Chemical Physics, 13 (28). pp. 12785-12797. ISSN 1463-9076

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Official URL: http://dx.doi.org/10.1039/c1cp20430k

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.

Item Type:Article
Subjects:Q Science > QD Chemistry > QD450-801 Physical and theoretical chemistry
Q Science > QC Physics > QC170 Atomic physics. Quantum theory.
ID Code:17309
Deposited By:Deniz Sezer
Deposited On:27 Oct 2011 11:44
Last Modified:27 Oct 2011 11:44

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