Fig. 5: MD simulations in DPPC membrane bilayer of Aβ(1-42). | Nature Communications

Fig. 5: MD simulations in DPPC membrane bilayer of Aβ(1-42).

From: Aβ(1-42) tetramer and octamer structures reveal edge conductivity pores as a mechanism for membrane damage

Fig. 5

a tetramer and b octamer. The snapshots (two top rows) and water permeation profiles represented as histograms of the distribution of water molecules along the membrane normal (z) direction (bottom row) correspond to the initial coordinates (left), after 100 ns isothermal-isobaric NPT equilibrium simulation (middle), and after 500 ns canonical ensemble NVT simulation with 100 mV applied electric field (right). Protein is shown in grey, DPPC headgroup phosphorous atoms are shown in tan, and water in red/white. The tan lines in the water permeation profiles represent approximately the membrane spanning region.

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