Computational design to experimental validation: molecular dynamics-assisted development of polycaprolactone micelles for drug delivery.

Amphiphilic diblock copolymers are used in drug delivery systems for cancer treatments. However, these carriers suffer from lower drug loading capacity, poor water solubility, and non-targeted drug release. Here, we utilized a computational approach to analyze the effect of the functional groups of the hydrophobic block on the drug-polymer interactions.