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Abstract #3543

Determination of the R2=1/T2 relaxation rate of myelin and pure phospholipids using molecular dynamics simulations

Ali Ajouz1,2,3 and Heiko Neeb4,5
1Department of Radiology and Neuroradiology, UKSH, CAU Kiel, Kiel, Germany, 2Siemens Healthineers AG, Forchheim, Germany, 3Department of Radiology and Neuroradiology, SBMI, CAU Kiel, Kiel, Germany, 4RheinAhrCampus, University of Applied Sciences Koblenz, Remagen, Germany, 5Institute for Medical Engineering and Information Processing – MTI Mittelrhein, University of Koblenz, Koblenz, Germany

Synopsis

Keywords: Relaxometry, White Matter, MD simulations

Motivation: Theoretical calculation of the transversal relaxation rate, $$$R_{2}$$$, of phospholipids and solid myelin as a potential parameter for quantitative MRI studies of human myelin.

Goal(s): Determination of $$$R_{2}$$$ of three phospholipids and for a bilayer-model of myelin.

Approach: Employ MD simulations to investigate the proton dynamics of biological tissue from which $$$R_{2}$$$ can be determined in short simulation times.

Results: The $$$R_{2}$$$ rates of different phospholipids differ by more than a factor two, whereas the result of the myelin model ranges between those values.

Impact: MD simulations allow for the investigation of transverse relaxation in lipid systems and thus provide a model-based determination of $$$R_{2}$$$ and linewidth of lipid bilayer structures.

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