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Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop

Concilio, MG, Fielding, AJ, Bayliss, R and Burgess, SG (2016) Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop. Theoretical Chemistry Accounts, 135 (4). ISSN 1432-881X

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Abstract

A quantum-mechanical (QM) method rooted on density functional theory (DFT) linked to the Stochastic Liouville equation (SLE) in the Fokker Planck (FP) form has been employed for the first time to sample the methane-thiosulfonate spin label (MTSL) conformational space attached to the Aurora-A kinase activation loop and to calculate the EPR spectrum. The features of the calculated energy surface allowed us to describe the system in a limited number of rotamers stabilized by interactions of the MTSL side chain and neighbouring residues. The relevant magnetic parameters and the electron paramagnetic resonance (EPR) spectrum were subsequently calculated from the trajectories of the spin probe in the protein environment. The comparison between theoretical and experimental continuous wave (CW) EPR spectra revealed some small differences in the EPR line shape which arises from the combinations of g- and A-values obtained from the conformations selected. The theoretical approach adopted in this work can be used to recognise the contribution of MTSL rotamers to the EPR spectrum in order to help extract structural/dynamics properties of protein from the experimental data.

Item Type: Article
Uncontrolled Keywords: 0307 Theoretical And Computational Chemistry
Subjects: Q Science > QD Chemistry
Divisions: Pharmacy & Biomolecular Sciences
Publisher: Springer Verlag
Date Deposited: 15 Mar 2018 11:25
Last Modified: 15 Mar 2018 11:25
DOI or Identification number: 10.1007/s00214-016-1859-z
URI: http://researchonline.ljmu.ac.uk/id/eprint/8243

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