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Defect-Assisted Permeation Through a Phospholipid Membrane: Experimental and Computational Study of the Peptide WKW.

The journal of physical chemistry. B (2019-07-16)
Arman Fathizadeh, Molly Kogan, Cari M Anderson, Lauren J Webb, Ron Elber
ABSTRACT

We investigate membrane permeation by the peptide WKW that is amidated at its C-terminus and therefore carries a positive charge of +2. To facilitate an efficient calculation, we introduce a novel set of simple coarse variables that measure permeation depth and membrane distortion. The phospholipid head groups shift toward the center of the membrane, following the permeating peptide, and create a defect that assists permeation. The Milestoning algorithm was used in the new coarse space to compute the free-energy profile and the mean first passage time. The barrier was lower than expected from a simple continuum estimate. This behavior is consistent with the known behavior of positively charged cell-penetrating peptides, and is explained by a detailed mechanism of defect formation and propagation revealed by the simulations.

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1,2-Dioleoyl-sn-glycero-3-phosphocholine, lyophilized powder