Fig. 2: All-atom molecular dynamics simulations of lipid membranes allow for quantification of membrane packing defects.
From: Lipid packing defects are necessary and sufficient for membrane binding of α-synuclein
A Chemical structures for the primary phospholipid headgroups (PC, PS) and tail groups (DL, DO, DPh) used in the simulations. B Simulation snapshots of DLPC and DPhPC membranes showing increasing surface coverage of packing defects. Lipid tail groups are colored in yellow while lipid headgroups are colored blue for contrast. C The average area of a single packing defect in a simulation frame (left). The average number of packing defects per square nm in a simulation frame (center). The average surface coverage by membrane packing defects in a simulation frame (right). All PC/PS membranes contained a 3:1 PC:PS molar ratio. Error bars in (C) represent the standard deviation (SD) of 3 sets of simulations. *, **, and *** correspond to P < 0.05, P < 0.01, and P < 0.001, respectively, as determined by Student’s t-test with n = 3.
