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