Abstract
Formulating a hydrophobic drug that is water-soluble is a pharmaceutical challenge. One way is to incorporate the drug in an amphiphilic micelle composed from an aggregation of block copolymers. Design of a good nano-micelle requires many trial-and-error attempts. In this article, we developed a computational model based on a coarse-grained molecular dynamic (MD) simulation and correlated outputs with previous studies. A good correlation shows that this model reliably simulates poly-lactic acid–poly-ethylene glycol (PLA–PEG) and poly-caprolactone (PCL)–PEG aggregation in water with and without the presence of doxorubicin.
Communicated by Ramaswamy H. Sarma
Acknowledgements
The authors gratefully acknowledge the Sheikh Bahaei National High Performance Computing Center (SBNHPCC) for providing computing facilities and time.
Disclosure statement
No potential conflict of interest was reported by the authors.