Simulation of Electroporation process using Dissipative particle dynamics for cancer treatment

Electroporation involves punching of holes of the size of few 10s of nanometers into bilayer membranes to put across
polar drugs (often used in chemotherapy) such as bleomycin and cisplatin for anti-cancer treatment. The long time and
length scales associated with the pores merits a meso-scopic method such as Dissipative particle dynamics. With an exclusive aim to looking into a mechanism of membrane electroporation on mesoscopic
length and time scales, we recently reported the dissipative particle dynamics (DPD) simulation results for
systems with and without electrolytes. In this study, a polarizable DPD model of water is employed for accurate
modelling of long range electrostatics near the water-lipid interfaces. A great deal of discussion
on field induced change in dipole moments of water and lipids together with the special variation
of electric field is made in order to understand the dielectrophoretic movement of water and several new physical insights were obtained.

The project will continue this work to simulate the interaction of nanoparticles with bilayer membranes under electric fields. The already
available code will be further developed to simulate new scenarios and results will be compared with experiments.

Proposing Faculty
Research Area
  • Biochemical Engineering
  • Biomaterials
  • Drug Delivery
  • Molecular Simulations
  • Statistical Themodynamics
  • Surface Science