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A direct simulation of EPR slow-motion spectra of spin labelled phospholipids in liquid crystalline bilayers based on a molecular dynamics simulation of the lipid dynamics
Umeå University, Faculty of Medicine, Department of Medical Biochemistry and Biophysics.
Umeå University, Faculty of Medicine, Department of Medical Biochemistry and Biophysics.
2001 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 3, no 23, 5311-5319 p.Article in journal (Refereed) Published
Abstract [en]

EPR line shapes can be calculated from the stochastic Liouville equation assuming a stochastic model for the reorientation of the spin probe. Here we use instead and for the first time a detailed molecular dynamics (MD) simulation to generate the stochastic input to the Langevin form of the Liouville equation. A 0.1 μs MD simulation at T = 50°C of a small lipid bilayer formed by 64 dipalmitoylphosphatidylcholine (DPPC) molecules at the water content of 23 water molecules per lipid was used. In addition, a 10 ns simulation of a 16 times larger system consisting of 32 DPPC molecules with a nitroxide spin moiety attached at the sixth position of the sn2 chain and 992 ordinary DPPC molecules, was used to investigate the extent of the perturbation caused by the spin probe. Order parameters, reorientational dynamics and the EPR FID curve were calculated for spin probe molecules and ordinary DPPC molecules. The timescale of the electron spin relaxation for a spin-moiety attached at the sixth carbon position of a DPPC lipid molecule is 11.9 × 107 rad s−1 and for an unperturbed DPPC molecule it is 3.5 × 107 rad s−1.

Place, publisher, year, edition, pages
RSC Publishing, 2001. Vol. 3, no 23, 5311-5319 p.
National Category
Biophysics Biochemistry and Molecular Biology
Identifiers
URN: urn:nbn:se:umu:diva-3892DOI: 10.1039/B105618MOAI: oai:DiVA.org:umu-3892DiVA: diva2:142790
Available from: 2004-04-22 Created: 2004-04-22 Last updated: 2012-06-01Bibliographically approved
In thesis
1. Simulation of Relaxation Processes in Fluorescence, EPR and NMR Spectroscopy
Open this publication in new window or tab >>Simulation of Relaxation Processes in Fluorescence, EPR and NMR Spectroscopy
2004 (English)Doctoral thesis, comprehensive summary (Other academic)
Alternative title[sv]
Simulering av Relaxationsprocesser inom Fluoresens, EPR och NMR Spektroskopi
Abstract [en]

Relaxation models are developed using numerical solutions of the Stochastic Liouville Equation of motion. Simplified descriptions such as the stochastic master equation is described in the context of fluorescence depolarisation experiments. Redfield theory is used in order to describe NMR relaxation in bicontinuous phases. The stochastic fluctuations in the relaxation models are accounted for using Brownian Dynamics simulation technique. A novel approach to quantitatively analyse fluorescence depolarisation experiments and to determine intramolecular distances is presented. A new Brownian Dynamics simulation technique is developed in order to characterize translational diffusion along the water lipid interface of bicontinuous cubic phases.

Place, publisher, year, edition, pages
Umeå: Kemi, 2004. 34 p.
Keyword
Physical chemistry, EPR, NMR, Energy migration, bicontinuous cubic phase, Stochastic Liouville Equation, Brownian Dynamics, Fysikalisk kemi
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
urn:nbn:se:umu:diva-244 (URN)91-7305-666-9 (ISBN)
Public defence
2004-05-14, KB3A9, KBC, Biofysikalisk kemi, Umeå Universitet, Umeå, 10:00 (English)
Opponent
Supervisors
Available from: 2004-04-22 Created: 2004-04-22 Last updated: 2009-10-26Bibliographically approved

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Håkansson, PärWestlund, Per-Olof

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