Electroporation Using Dissipative Particle Dynamics with a Novel Protocol for Applying Electric Field

Area of Science:

• Computational biophysics
• Membrane biophysics
• Molecular dynamics simulations

Background:

• Electroporation simulations traditionally use direct force or ion imbalance methods.
• These methods have limitations in accurately representing dielectric environments and boundary conditions.
• Dissipative Particle Dynamics (DPD) simulations require improved electric field application techniques.

Purpose of the Study:

• To propose a novel and improved method for applying electric fields in DPD simulations of membrane electroporation.
• To overcome the drawbacks associated with direct force addition and ion imbalance methods.
• To accurately simulate transmembrane potential (TMV) in lipid bilayers.

Main Methods:

• Utilized Dissipative Particle Dynamics (DPD) simulations.
• Introduced a new protocol involving uniformly charged plates placed on either side of the lipid bilayer.
• Compared results with traditional direct force and ion imbalance methods.

Main Results:

• The charged plate method successfully imposed a desired transmembrane potential (TMV).
• Simulations showed comparable bead density, mechanical stress, and electrical potential profiles to the ion imbalance method.
• Transient responses in dipole moment and species fluxes were consistent with established methods.

Conclusions:

• The charged plate method offers a more accurate and robust approach for simulating membrane electroporation in DPD.
• This new protocol effectively addresses the limitations of previous electric field application techniques.
• The method provides a valuable tool for studying electroporation dynamics under controlled transmembrane potentials.