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Keywords:

  • lipid bilayer membrane;
  • cell-penetrating peptide;
  • inverted micelle;
  • coarse-grained simulation;
  • molecular dynamics simulation

Abstract

We investigated the deformation of lipid bilayer membrane by cell-penetrating peptide using coarse-grained molecular dynamics simulation. The simulations have been performed with different values of two parameters, strength of angle potential of lipid and strength of attractive interaction between peptide and lipid heads. We obtained the phase diagram of deformation of membrane and found that there are four kinds of structures such as surface dent, inverted micelle, double bilayer, and transmembrane. The results suggest that one peptide can make various structures on lipid bilayer membrane. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012