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

doi:10.1103/physrevlett.102.013005

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

Authors

VS Oganesyan

E Kuprusevicius

H Gopee

AN Cammidge

Professor Mark Wilson mark.wilson@durham.ac.uk
Professor

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.

Citation

Oganesyan, V., Kuprusevicius, E., Gopee, H., Cammidge, A., & Wilson, M. (2009). Electron Paramagnetic Resonance Spectra Simulation Directly from Molecular Dynamics Trajectories of a Liquid Crystal with a Doped Paramagnetic Spin Probe. Physical Review Letters, 102(1), Article 013005. https://doi.org/10.1103/physrevlett.102.013005

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