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Updated: Jun 25, 2026

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
Published on: May 29, 2018
Electron paramagnetic resonance spectra simulation directly from molecular dynamics trajectories of a liquid crystal
V S Oganesyan1, E Kuprusevicius, H Gopee
1School of Chemical Sciences and Pharmacy, University of East Anglia, Earlham Road, Norwich, NR4 7TJ, United Kingdom.
Abstract:
We report simulation of EPR spectra directly and entirely from trajectories generated from molecular dynamics simulations. Results are reported for a model 3beta-DOXYL-5alpha-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.
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