Figure 5 | Scientific Reports

Figure 5

From: Details of hydrophobic entanglement between small molecules and Braun’s lipoprotein within the cavity of the bacterial chaperone LolA

Figure 5

Simulation of MAC inhibitors with LolA and LolB. (A) Snapshots taken at the beginning (left) and at the end (right) of a simulation with LolA (cyan), LolB (green) embedded in an outer membrane model (grey), cell wall (orange), and 20 MAC molecules (pink). (B) The Z-coordinates of the centers of mass of six different MACs with respect to that of the cell wall throughout a 100 ns simulation, to highlight the ability of the inhibitor to diffuse through the cell wall layer.

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