Cell penetrating peptides have garnered much attention as potential drug delivery modalities. Questions still remain about the mechanisms of cell entry (endocytotic versus non-endocytotic) and the dependence of observed permeation behaviors on type of peptide (length, charge, amphiphilicity). In this talk, we will discuss aspects of chain length dependent free energetics of permeation of mono- to tri-arginine into model dmpc bilayers using molecular dynamics simulations. We will also comment on the dependence of deformation energetics on simulation system size and implications to interpreting simulation results in connection with experiment.

Free energetics of polyarginine peptides in model lipid bilayers via molecular dynamics simulations

245th National Meeting (2013)

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