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Yi He, Lidia Prieto and Themis Lazaridis Modeling peptide binding to anionic membrane pores Journal of Computational Chemistry 34

Article first published online: 11 APR 2013 | DOI: 10.1002/jcc.23282

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Antimicrobial peptides are thought to kill bacteria by forming pores in their membranes, but their selectivity toward bacterial membranes is not fully understood. An approach is developed to study the binding of peptides to anionic membrane pores by combining the electrostatic potential obtained from a solution of the Poisson–Boltzmann equation with the implicit membrane model 1 (IMM1). The binding of two cationic peptides, magainin and melittin, to a pore displays different dependence on anionic content. This correlates with the observed selectivity of these peptides toward zwitterionic and anionic bilayers.

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