npj Computational Materials volume 6, Article number: 92 (2020)
EVONANO members from the University of Bristol and the University of Novi Sad have published a paper in Nature Partner Journal, Computational Materials.
This review paper relates to the modelling of nanoparticle therapies for cancer to overcome biological barriers such as navigating the vasculature, tissue penetration and intracellular transport busing computer simulations.
Using simulations such as PhysiCell, STEPS or CHASTE, researchers are able to create models of biological scenarios such as collections of cells with realistic behaviours including life cycle and oxygen uptake. Additionally, with the advent of machine learning, large and complex parameter spaces can be efficiently explored – learning from each simulation run and selecting the ideal parameters to match in vivo and in vitro data.
These simulations can be useful tools in clinical validations – testing nanomedicine parameters before a molecule has been synthesized, generating libraries of biologically relevant data, and allowing researchers more insight into what is happening beyond the observable limits of the lab.