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Wilson, Mark R. and Oganesyan, Vasily 
ORCID: https://orcid.org/0000-0002-8738-1146
(2026)
EPR-refined atomistic molecular dynamics delivers predictive spectroscopy in self-organized soft matter systems.
Cell Reports Physical Science, 7 (6).
ISSN 2666-3864
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Abstract
Electron paramagnetic resonance (EPR) spectroscopy with nitroxide spin probes is a sensitive probe of structural dynamics in soft matter. Here, we report the use of EPR to test and refine atomistic molecular dynamics (MD) force fields for the discotic liquid crystal 2,3,6,7,10,11 hexa(hexyloxy)triphenylene (HAT6). We show that subtle variations in partial charge schemes, aromatic core Lennard-Jones interactions, and alkoxy torsional potentials cause pronounced changes in predicted EPR line shapes. By comparing experimental and MD-predicted spectra at a reference temperature, we identify refined parameters that reproduce both the measured spectra and the isotropic-columnar phase transition temperature. The predictions reveal pretransitional growth of short molecular stacks in the isotropic phase and the emergence of columnar order on cooling. This work establishes EPR spectroscopy as a powerful benchmark for testing and improving molecular force fields to deliver fully atomistic predictions of variable temperature EPR spectra of a discotic liquid crystal.
| Item Type: | Article |
|---|---|
| Additional Information: | Data and code availability: •All data reported in this paper will be shared by the lead contact upon request. Our supporting research dataset is published in the Durham University Research Data Repository. DOI: http://doi.org/10.15128/r1cc08hf71v. •This paper does not report original code. •Any additional information required to reanalyze the data reported in this paper is available from the lead contact upon request. |
| Faculty \ School: | Faculty of Science > School of Chemistry, Pharmacy and Pharmacology |
| UEA Research Groups: | Faculty of Science > Research Centres > Centre for Molecular and Structural Biochemistry |
| Depositing User: | LivePure Connector |
| Date Deposited: | 25 Jun 2026 15:01 |
| Last Modified: | 25 Jun 2026 15:31 |
| URI: | https://ueaeprints.uea.ac.uk/id/eprint/103489 |
| DOI: | 10.1016/j.xcrp.2026.103332 |
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