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Theory and Computation

The prediction of toxicological and biological impacts has become an international research priority, as there are over 30,000 nanomaterials in development worldwide, and testing the safety of each one will be extremely challenging.

Prediction of biological impacts of nanoparticles requires prediction of the sites of action and localization of nanoparticles in living systems (cells, tissues, organisms, animals, humans). Based on this information, toxicological impacts can potentially be deduced, which is the goal of the project.

Thus, we frame phenomenological models by abstracting the essential, relevant principles of particle-protein (and matrix) interactions, and cellular and barrier transport mechanisms for nanoparticles from the research performed in the themes described above.

Within this theme, researchers are developing new approaches to modelling nanoparticle interactions with living systems, including:

  • Establishment of a flux-based model of nanoparticle uptake and sub-cellular localisation;
  • Mathematical description of cellular responses to nanomaterials based on particle-organelle and organelle-organelle correlations;
  • Modelling nanoparticle-protein interactions in order to understand the factors that determine the nature of the nanoparticle protein corona.