MD simulations of bound complex formation.

2012-07-26T00:41:05Z (GMT) by Craig N. Lumb Mark S. P. Sansom

A An optimal configuration for subsequent membrane-binding extracted from the ensemble of BD simulations conducted using an uncharged, zwitterionic lipid bilayer containing PI(3,4,5)P3. In this case r = 9 Å, d = 18 Å and θ = 27°. B A snapshot at the end of a subsequent 100 ns MD simulation. C, D Fingerprint plots showing the location of PH domain residues contacting the phosphorus atoms of PI(3,4,5)P3 in C the X-ray structure (PDB 1FGY) and D the 100 ns snapshot from the MD simulation shown in B. In each plot the minimum distances between each residue and each phosphorus atom are shown.




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