Membrane electroporation: A molecular dynamics simulation

¹ C.N.R.S. / Université Henri Poincaré - Nancy FRANCE

^* To whom correspondence should be addressed. E-mail: mtarek{at}edam.uhp-nancy.fr.

Submitted on July 28, 2004
Revised on August 18, 2004
Accepted on 8 March 2005

	Abstract

We present results of molecular dynamics simulations of lipid bilayers under high transverse electrical field aimed at investigating their electroporation. Several systems are studied, namely (1) a bare bilayer, (2) a bilayer containing a peptide nanotube channel and (3) a system with a peripheral DNA double strand. In all systems, the applied trans-membrane electric fields (0.5 V.nm-1 and 1.0 V.nm-1) induce an electroporation of the lipid bilayer manifested by the formation of water wires and water channels across the membrane. The internal structures of the peptide nanotube assembly and that of the DNA strand are hardly modified under field. For system (2), no perturbation of the membrane is witnessed at the vicinity of the channel, which indicates that the interactions of the peptide with the nearby lipids stabilize the bilayer. For system (3), the DNA strand migrates to the interior of the membrane only after electroporation. Interestingly enough, switching of the external transmembrane potential in cases (1) and (2) for few nanoseconds is enough to allow for complete resealing and reconstitution of the bilayer. We provide evidence that the electric field induces a significant lateral stress on the bilayer, manifested by surface tensions of magnitudes in the order of 1 mN.m-1. The present study is believed to capture the essence of several dynamical phenomena observed experimentally, and provides a framework for further developments and for new applications

Key Words: DNA, MD simulations, electroporation, lipid membranes

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