Figure 7.

MD simulations on P2 binding to lipid membrane surface. A, root mean square fluctuation (RMSF) for wtP2 (black) and P38G (red) in 1:1 DMPC/DMPG (thin lines) and myelin lipid composition (thick lines). B, distance of the β4-β5 opening of the β barrel during the simulation. Coloring is as in A. C, angle of the P2 β barrel axis with respect to the membrane surface. Note how both wtP2 and P38G are rigidly anchored to the same orientation immediately after the equilibration period. D, snapshots from the simulations. Left, wtP2 on DMPC/DMPG at 1135 ns. Middle, wtP2 on myelin at 2060 ns. Right, P38G on myelin at 800 ns. Locations of the two membrane anchors, Arg-88 (blue arrowhead) and Arg-78/Lys-79/Arg-96 (magenta asterisks) are indicated.