Prediction of EPR spectra of liquid crystals with doped spin probes from fully atomistic molecular dynamics simulations: exploring molecular order and dynamics at the phase transition

Egidisus Kuprusevicius; Ruth Edge; Hemant Gopee; Andrew N Cammidge; Eric J L McInnes; Mark R Wilson; Vasily S Oganesyan

doi:10.1002/chem.201001439

Prediction of EPR spectra of liquid crystals with doped spin probes from fully atomistic molecular dynamics simulations: exploring molecular order and dynamics at the phase transition

Chemistry. 2010 Oct 11;16(38):11558-62. doi: 10.1002/chem.201001439. Epub 2010 Sep 8.

Authors

Egidisus Kuprusevicius¹, Ruth Edge, Hemant Gopee, Andrew N Cammidge, Eric J L McInnes, Mark R Wilson, Vasily S Oganesyan

Affiliation

¹ School of Chemistry, University of East Anglia, Norwich, NR4 7TJ, UK.

PMID: 20827705
DOI: 10.1002/chem.201001439

Abstract

Liquid crystals spin their secrets: Electron paramagnetic resonance (EPR) spectra are predicted directly and completely from fully atomistic molecular dynamics (MD) simulations of 4-cyano-4-n-pentylbiphenyl (5CB) nematic liquid crystals with a doped nitroxide spin probe (depicted in yellow; red curve = simulated and blue curve = measured EPR spectrum).