Molecular dynamics insights on temperature and pressure effects on electroporation

Electroporation is a cell-level phenomenon caused by an ionic imbalance in the membrane, being of great relevance in various fields of knowledge. A dependence of the pore formation kinetics on the environmental conditions (temperature and pressure) of the cell membrane has already been reported, but further clarification regarding how these variables affect the pore formation/resealing dynamics and the transport of molecules through the membrane is still lacking. The objective of the present study was to investigate the temperature (288–348 K) and pressure (1–5000 atm) effects on the electroporation kinetics using coarse-grained molecular dynamics simulations. Results shown that the time for pore formation and resealing increased with pressure and decreased with temperature, whereas the maximum pore radius increased with temperature and decreased with pressure. This behavior influenced the ion migration through the bilayer, and the higher ionic mobility was obtained in the 288 K/1000 atm simulations, i.e., a combination of low temperature and (not excessively) high pressure. These results were used to discuss some experimental observations regarding the extraction of intracellular compounds applying this technique. This study contributes to a better understanding of electroporation under different thermodynamic conditions and to an optimal selection of processing parameters in practical applications which exploit this phenomenon. [Display omitted] •MD simulations were used to study electroporation at several temperatures/pressures.•Pore formation and resealing occurred faster at high T and low P combinations.•The optimal condition for ion migration was obtained at low T and moderately high P.•Ionic flux is not favored when the bilayer is in a high pressure gel state.