Figure 10.

Comparison of DMPC order profiles obtained from simulations and NMR spectroscopy. Acyl chain order parameters are shown for DMPC bilayers containing (A) 0 mol %, (B) 20 mol %, (C) 33 mol %, and (D) 50 mol % cholesterol. The results are plotted as a function of sort index (i.e., in descending order) either calculated from simulations (red) or reported from NMR (gray). Simulation data are average from the two chains. Experimental data were taken from (34) with the 0 mol % cholesterol values interpolated from the data at 30°C, 50°C, and 60°C. All simulations were performed at 44°C. Validation of lipid force fields with NMR data requires consideration of both order parameters and relaxation rates. See text for details. To see this figure in color, go online.