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Electron Paramagnetic Resonance Spectra Simulation Directly from Molecular Dynamics Trajectories of a Liquid Crystal with a Doped Paramagnetic Spin Probe

Oganesyan, VS; Kuprusevicius, E; Gopee, H; Cammidge, AN; Wilson, MR

Electron Paramagnetic Resonance Spectra Simulation Directly from Molecular Dynamics Trajectories of a Liquid Crystal with a Doped Paramagnetic Spin Probe Thumbnail


Authors

VS Oganesyan

E Kuprusevicius

H Gopee

AN Cammidge



Abstract

We report simulation of EPR spectra directly and entirely from trajectories generated from molecular dynamics simulations. Results are reported for a model 3β-DOXYL-5α-cholestane spin probe in a coarse-grained solvent representing a 5CB nematic host. The results are in excellent agreement with the experimental spectra. The calculated order parameters associated with the paramagnetic probe show strong correlation with the order parameter of 5CB mesogens and are in agreement with those reported in the literature. Simulation of EPR spectra entirely from molecular dynamics of real structures provides direct correlation between molecular motions and the features observed in the spectra, allowing unambiguous interpretation of the spectra. This method opens the possibility for “computer engineering” of spin-labeled materials with the desired properties, such as spin-labeled proteins, prior to experiment.

Journal Article Type Article
Publication Date Jan 8, 2009
Deposit Date Feb 6, 2012
Publicly Available Date Apr 10, 2012
Journal Physical Review Letters
Print ISSN 0031-9007
Electronic ISSN 1079-7114
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 102
Issue 1
Article Number 013005
DOI https://doi.org/10.1103/physrevlett.102.013005
Public URL https://durham-repository.worktribe.com/output/1483623

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Copyright Statement
© 2009 The American Physical Society






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