Figure 7: Order parameters of lipids that are in contact with the peptides computed from the BE-META simulations in a DMPC membrane. | Scientific Reports

Figure 7: Order parameters of lipids that are in contact with the peptides computed from the BE-META simulations in a DMPC membrane.

From: Fusing simulation and experiment: The effect of mutations on the structure and activity of the influenza fusion peptide

Figure 7

The order parameters for the sn-1 (left panel) and sn-2 (right panel) acyl tails of DMPC are shown. The order parameters were calculated with the g-order tool available in the GROMACS 4.0.4 package37. Only the lipids which were within a distance of 0.5 nm from the peptides were included in the calculation. The plots shown correspond to a weighted average over all the microstates (the weight of each microstate was obtained from its relative free energy). The errors were obtained by calculating the standard error for each cluster and using the error propagation method to estimate the global errors.

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