Figure 9.

Comparison of relaxation rates from MD simulations calculated with different approaches. Shown are results from the solution NMR limit ((22), (23), (24)) (red), the new framework (Eq. 17) (green), and experiments (black). Open and solid red symbols correspond to the relaxation rates calculated from the discrete Fourier transform of the correlation function $C\left(t\right)$ by integrating either from $0\to \infty$ or from $\Delta t\to \infty$, respectively (Eq. 23). All simulations of DMPC with 0 mol % and 50 mol % cholesterol (Chol) were performed at 44°C. Quantitative agreement between the simulation and experimental relaxation rates requires consideration of both the sampling interval and whether the solution NMR or solid-state NMR limit is used. See text for details. To see this figure in color, go online.