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Oganesyan, V. S. 
ORCID: https://orcid.org/0000-0002-8738-1146, Kuprusevicius, E., Gopee, H., Cammidge, A. N. ORCID: https://orcid.org/0000-0001-7912-4310 and 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).
ISSN 0031-9007
Abstract
We report simulation of EPR spectra directly and entirely from trajectories generated from molecular dynamics simulations. Results are reported for a model 3ß-DOXYL-5a-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.
| Item Type: | Article |
|---|---|
| Faculty \ School: | Faculty of Science > School of Chemistry (former - to 2024) |
| UEA Research Groups: | Faculty of Science > Research Groups > Centre for Photonics and Quantum Science Faculty of Science > Research Groups > Chemistry of Light and Energy Faculty of Science > Research Groups > Chemistry of Life Processes Faculty of Science > Research Centres > Centre for Molecular and Structural Biochemistry Faculty of Science > Research Groups > Biophysical Chemistry (former - to 2017) Faculty of Science > Research Groups > Chemistry of Materials and Catalysis Faculty of Science > Research Groups > Synthetic Chemistry (former - to 2017) |
| Depositing User: | Rachel Smith |
| Date Deposited: | 31 Jan 2011 16:58 |
| Last Modified: | 24 Sep 2024 09:24 |
| URI: | https://ueaeprints.uea.ac.uk/id/eprint/10982 |
| DOI: | 10.1103/PhysRevLett.102.013005 |
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