Evaluation of Induced Transmembrane potential on Membrane Poration through Molecular Dynamics Simulation and Analytical Calculation

A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly correlated to the membrane permeability. The effect of the decrease in external conductivity on the DPPC is also evaluated and the analytical results are compared with the simulation. The correlation between the electrostatic potential of the DPPC and the total dipole are compared, and a positive correlation is identified until saturation. This is because the membrane permeability factor plays a dominant role to control reversible and irreversible electroporation. The obtained dipole parameters through simulation for various electric field allows for an accurate determination of the quantitative changes in the membrane and external conductivity during the process of electroporation.