title: Molecular dynamic studies of transportan interacting with a DPPC lipid bilayer.
abstract: Translocation of peptides through cellular membranes is a fundamental problem in developing antimicrobial peptides and in drug delivery. There is a class of peptides, known as cell-penetrating peptides, that are able to penetrate membranes without disrupting them. They can carry pharmacological compounds, thus a promising strategy for drug delivery. The physical mechanisms that facilitate translocation are not known. We have used large-scale molecular dynamics simulations to study the penetration of transportan across a zwitterionic dipalmitoyl-phosphatidyl-choline (DPPC) bilayer. We obtained the free energy profile for one peptide inside the bilayer and discuss the response of the bilayer to the presence of transportan. We also discuss the importance of lysine residues and speculate on the possible penetration mechanism of the peptide and propose a graded-like penetration process.
authors.affiliation: Department of Applied Mathematics, The University of Western Ontario, London, Ontario, Canada N6A 5B7.
authors.forename: Mohsen
authors.initials: M
authors.lastname: Pourmousa
authors.forename: Jirasak
authors.initials: J
authors.lastname: Wong-ekkabut
authors.forename: Michael
authors.initials: M
authors.lastname: Patra
authors.forename: Mikko
authors.initials: M
authors.lastname: Karttunen
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D008051:Lipid Bilayers; D056004:Molecular Dynamics Simulation
chemical_list: D008051:Lipid Bilayers; D015060:1,2-Dipalmitoylphosphatidylcholine