A coarse-grain MD (molecular dynamic) simulation of PCL-PEG and PLA-PEG aggregation as a computational model for prediction of the drug-loading efficacy of doxorubicin.

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.