How Spatiality Impacts In Silico Experiments of Nanoparticle-Cell Interactions

Abstract

Nanomedicine, the use of nanoparticles as therapeutic or diagnostic vectors, is expected to be improved through the use of in silico methods which allow for prototype nanoparticle designs to be tested before synthesis and in vitro/in vivo validation. Here, we show that the choice of modelling framework can impact predictions of tissue penetration, focussing specifically on the role of spatial effects for nanoparticles internalised into a cell. We demonstrate that spatial reaction diffusion simulations differ from the well mixed approximation, especially when nanoparticles have large diffusion coefficient and high binding affinity. We expect these results to be of interest to both the in silico community as well as those using these models to optimise nanoparticle designs before real world validation.