D5.6 First corona simulation tools integrated into NanoCommons KnowledgeBase

This report describes integration of a corona modelling tool, based on the method developed within the SmartNanoTox project, into the NanoCommons research infrastructure knowledge base and computational platform. The main outcomes of the tool are adsorption energies for arbitrary proteins on selected NMs of different sizes, the adsorption energy heat map for various protein orientations (which provides insights into the most probable orientations for binding), and protein ranking by the binding affinity to the specified NM which may facilitate prediction of protein coronas in the future without the need for experimental inputs. Currently, the modelling is possible for selected set of NMs including gold, titanium oxide, and silica, and is now ready to be offered to users as a Transnational Access (TA) service.