The advent of nano-engineering offers an unprecedented level of control over the properties of medicines. The ideal of engineered medicine would allow organ, cell, and intracellular targeting that was both efficient (delivering a substantial amount of a payload) and specific (delivering the payload only to the location of interest). Any molecule of interest should be usable as a payload, and like all medicines, our ideal should lacks side effects. Put together, this process could range from “targeting pancreatic cancer cells with a molecule that induces apoptosis” to “target immune system cells with viral peptides to induce vaccine-like immunity”. However, the practical reality of engineered nano-therapeutics (ENTs) today is far from this ideal.
Chemistry and materials science offer a multitude of techniques for altering the production of nanomedicines, with more sophisticated techniques being discovered and refined every day. This means that ENTs can be created with effectively infinite variation. However, how these variations affect the interaction of an ENT with the dynamic complexity of a biological system is not well understood. Unsurprisingly, altering surface chemistry induces significant changes when the ENT comes into contact with a biological system, but even “simple” properties like size and shape considerably alter the biological response. Optimizing and customization of these ENTs is desirable, but experimenting with different techniques for engineering them is difficult - it is expensive, time-consuming, and there is a massive landscape of potential approaches. Furthermore, the results of one experiment do not necessarily inform what to try next. Determining the interactions between ENTs and biological systems is one of the most important problems in nanotechnology today – not only for medicine, but also for safety as nano-engineered materials become more and more common. Building effective computational models that approximate the interactions between nanomaterials and biological systems will streamline the optimization of ENTs and provide direction for further experiments, vastly accelerating research in this field.