Phospholipid membranes are a vital component of all cells, with a semipermeable barrier function, which can be altered by interaction with amphiphilic peptides. In particular, antimicrobial and cell-penetrating peptides are of high importance due to their potential medical and biochemical applications. Despite progress in the insight of their behavior, we still lack a full understanding of the membrane permeation or crossing by these peptides. Using computer simulations with coarse-grained models, we propose to: 1) determine the effect of a peptide kink on translocation and pore formation, 2) derive a theory to connect the peptide molecular properties with macroscopic effects of pore formation and translocation, and 3) evaluated the role of lipid compositions of the membrane on different permeabilization mechanisms. The obtained understanding of peptide behavior at the membrane will be useful for the rational design of peptides more effective and specific against target cells or bacteria.

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