cells via the endocytic route, and increases the drug circulation time in vivo. Also, due to their amphiphilic nature, PEG-PLGA NPs can encapsulate drugs with low water-solubility encapsulated in the PLGA core, and hydrophilic drugs within the PEG corona. While PEG-PLGA NPs have been shown to be successful in encapsulating a range of small molecule therapeutics and delivering them to cancer cells in vitro and in mouse models, the lack of a clear understanding of the molecular mechanisms that govern the structure of these NPs, their ability to encapsulate small molecules and their interactions with cells has prohibited them from having similar success in clinical applications. These processes are highly dynamic and challenging to study experimentally, however, a deep understanding at the molecular level is possible with molecular dynamics (MD) simulations. For example, Stipa et al. have used all-atom MD simulations to study how PLGA and PLA NPs interact with paracetamol, prednisolone and isoniazid. However, in this work the drugs were randomly added to the NPs, so the encapsulation process of the drugs was not captured. Most literature only focuses on small PLGA NPs or simplified models consisting of only one drug molecule and very low number of polymers. Since the polymer species, length and concentration will affect the self-assembly, structure and physico-chemical characteristics of the nanoparticle, a molecular understanding of how experimentally validated PEG-PLGA NPs self-assemble and encapsulate their cargo is needed.