Simulating the co-encapsulation of drugs in a "smart" core-shell-shell polymer nanoparticle.

A coarse-grained lattice Monte Carlo method is used to simulate co-encapsulation and delivery of both a hydrophilic and hydrophobic drug from polymer nanoparticles. In particular, core-shell-shell polymer nanoparticles with acid-labile bonds are simulated, and the preferential release of the encapsulated drugs near more acidic tumors is captured. While these simple models lack the molecular details of a real system, they can reveal interesting insights concerning the effects of entropy and enthalpy in these systems.