Nano drug delivery systems: Molecular dynamic simulation

The therapeutic efficacy of drugs, especially hydrophobic anticancer agents, can be dramatically improved using advanced nanoplatforms. Recently, there has been a growing interest in the modification of nanoparticles with polymers and chemical functional groups to improve their pharmacokinetic properties, decrease toxicity, and enhance targeted delivery of loaded drugs. Molecular dynamic simulation is a novel computational method for obtaining information about the formation, behavior, and structural changes of nanoparticles under different conditions. Despite some limitations in theoretical methods, simulation of nano drug delivery systems has been effective in experimental findings and interpretation of the resultant data could be of great help to predict the desired material for experimental conditions.