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Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes

Catte, Andrea; White, Gaye F.; Wilson, Mark R.; Oganesyan, Vasily S.

Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes Thumbnail


Authors

Andrea Catte

Gaye F. White

Vasily S. Oganesyan



Abstract

Of the many biophysical techniques now being brought to bear on studies of membranes, electron paramagnetic resonance (EPR) of nitroxide spin probes was the first to provide information about both mobility and ordering in lipid membranes. Here, we report the first prediction of variable temperature EPR spectra of model lipid bilayers in the presence and absence of cholesterol from the results of large scale fully atomistic molecular dynamics (MD) simulations. Three types of structurally different spin probes were employed in order to study different parts of the bilayer. Our results demonstrate very good agreement with experiment and thus confirm the accuracy of the latest lipid force fields. The atomic resolution of the simulations allows the interpretation of the molecular motions and interactions in terms of their impact on the sensitive EPR line shapes. Direct versus indirect effects of cholesterol on the dynamics of spin probes are analysed. Given the complexity of structural organisation in lipid bilayers, the advantage of using a combined MD‐EPR simulation approach is two‐fold. Firstly, prediction of EPR line shapes directly from MD trajectories of actual phospholipid structures allows unambiguous interpretation of EPR spectra of biological membranes in terms of complex motions. Secondly, such an approach provides an ultimate test bed for the up‐to‐date MD simulation models employed in the studies of biological membranes, an area that currently attracts great attention.

Journal Article Type Article
Acceptance Date Jun 2, 2018
Online Publication Date Jun 19, 2018
Publication Date Sep 5, 2018
Deposit Date Jun 20, 2018
Publicly Available Date Jun 2, 2019
Journal ChemPhysChem
Print ISSN 1439-4235
Electronic ISSN 1439-7641
Publisher Wiley
Peer Reviewed Peer Reviewed
Volume 19
Issue 17
Pages 2183-2193
DOI https://doi.org/10.1002/cphc.201800386
Public URL https://durham-repository.worktribe.com/output/1328465

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Copyright Statement
This is the peer reviewed version of the following article: Catte, Andrea, White, Gaye F., Wilson, Mark R. & Oganesyan, Vasily S. (2018). Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes. ChemPhysChem 19(7): 2183-2193, which has been published in final form at https://doi.org/10.1002/cphc.201800386. This article may be used for non-commercial purposes in accordance With Wiley-VCH Terms and Conditions for self-archiving.






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