Abstract

Background: Dissipative particle dynamics (DPD) is a simulation method that has one of its applications in the field of pharmaceutical science and drug delivery.

Objective: DPD is employed to study morphology and some other characteristics of polymeric nanomicelles. Two systems were considered in this study: system A which includes curcumin, Polycaprolactone (PCL), Polyethylene glycol (PEG) and water beads and system B which includes paclitaxel, Polylactic acid (PLA), PEG and water beads.

Method: In this study we focused on the simulation of drug entrapment in polymeric micelles using DPD method.

Results: Results indicated that the qualitative comparison of polymeric-micelles with different compositions, after carefully tuning input parameters and simulation conditions, can be successfully performed using DPD.

Conclusion: Considering real state of a system for DPD simulation will have a great impact on the reliability of the simulation results.

Keywords: Coarse-graining, DPD, drug entrapment efficiency, mesoscale, molecular dynamics, polymeric micelle.

Graphical Abstract