Early cancer detection and cancer Treatment using electric fields (Electroporation)



The administration of anti-cancer drugs such as Cisplatin and Bleomycin is known to be significantly enhanced when used in conjunction with electroporation. Electroporation involves punching of holes of the size of few 10s of nanometers into bilayer membranes to put across polar drugs or nanoparticles. 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.

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. It is known that nanoparticles are effective in both early detection as well as delivery of anticancer agent. The dependence of the efficacy of delivery of these nanoparticles and their dependence on size and charge on the nanoparticles will be explored in this work. Both experimetns and simulations will be performed



1. Establishing an Electrostatics Paradigm for Membrane Electroporation in the Framework of Dissipative Particle DynamicsR Vaiwala, S Jadhav, R ThaokarJournal of chemical theory and computation 15 (10), 5737-5749, 2019

2. Electroporation using Dissipative Particle Dynamics with a novel protocol for applying Electric field R Vaiwala, S Jadhav, R Thaokar Journal of chemical theory and computation 15 (1), 603-612, 2018

3.Four-to-one coarse-grained polarisable water model for dissipative particle dynamics R Vaiwala, S Jadhav, R ThaokarMolecular Simulation 44 (7), 540-550,2018

4. Probing entropic repulsion through mesoscopic simulations R Vaiwala, R Thaokar EPL (Europhysics Letters) 120 (4), 48001, 2018

5.Electrostatic interactions in dissipative particle dynamics—Ewald-like formalism, error analysis, and pressure computation, R Vaiwala, S Jadhav, R ThaokarThe Journal of chemical physics 146 (12), 124904, 2017

6.Development of transmembrane potential in concentric spherical, confocal spheroidal, and bispherical vesicles subjected to nanosecond-pulse electric field S Nath, KP Sinha, RM Thaokar Physical Review E 101 (6), 062407, 2020