Beilstein Nanotechnology Symposium — Nanoinformatics: Spanning Scales, Systems and Solutions

Nanoinformatics (as an offshoot of chemoinformatics) refers to the combination of physical chemistry and materials theory with computer science’s in silico approaches to address key questions such as the prediction of materials functionality, fate in the environment, toxicity or therapeutic ability, recyclability and more. As the properties of nanomaterials themselves span several scales, from electronic, atomistic, mesoscopic to continuum, and are highly dynamic and context dependent (i.e., interact with and are transformed by their surroundings as well as impacting on their surroundings), they introduce new challenges for naming, describing and representing, and require the combination of physics-based and data-driven modelling approaches. This symposium will highlight current advances towards prediction of nanomaterials interactions with living systems and the environment. The symposium will cover the whole range of nanoinformatics, from construction of in silico nanomaterials for simulation of their interactions with biomolecules, membranes, cells and organisms and integration into complex product matrices, through development of nanomaterials descriptors and their use in prediction of nanomaterials exposure, mechanisms of biological activity, hazard and risk assessment, to integration of models for different end-points including sustainability, recyclability, insurance, and mechanistic considerations into IATA, meta-models or multi-criteria optimisation models to simultaneously balance materials functionality, safety and sustainability.