Molecular modeling of membrane modifications after exposure to nanosecond, pulsed electric fields

P. Thomas Vernier

doi:10.1117/12.2005996

23 February 2013 Molecular modeling of membrane modifications after exposure to nanosecond, pulsed electric fields

P. Thomas Vernier

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Proceedings Volume 8585, Terahertz and Ultrashort Electromagnetic Pulses for Biomedical Applications; 85850D (2013) https://doi.org/10.1117/12.2005996
Event: SPIE BiOS, 2013, San Francisco, California, United States

Abstract

Structural modifications of cell membranes are among the primary consequences of exposure to intense nanosecond pulsed electric fields. These alterations can be characterized indirectly by monitoring changes in electrical conductance or small molecule permeability of artificial membranes or suspensions of living cells, but direct observations of the membrane-permeabilizing structures remain out of the reach of experiments. Molecular dynamics simulations provide an atomically detailed view on the nanosecond time scale of the sequence of events that follows the application of an external electric field to a system containing an aqueous electrolyte and a phospholipid bilayer, a simple approximation of a cell membrane. This biomolecular perspective, which correlates with experimental observations of electroporation (electropermeabilization) in many respects, points to the key role of water dipoles, driven by the electric field gradients at the membrane interface, in the initiation and construction of the membrane defects which evolve into conductive pores. We describe a method for stabilizing these lipid electropores in phospholipid bilayers, and for characterizing their stability and ion conductance, and we show how the properties of these nanoscale structures connect with continuum models of electroporation and with experimental results.

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P. Thomas Vernier "Molecular modeling of membrane modifications after exposure to nanosecond, pulsed electric fields", Proc. SPIE 8585, Terahertz and Ultrashort Electromagnetic Pulses for Biomedical Applications, 85850D (23 February 2013); https://doi.org/10.1117/12.2005996

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KEYWORDS

Ions

Bridges

Molecules

Head

Picosecond phenomena

Computer simulations

Interfaces

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