nanoINTER

The objective of the third thematic area is to develop methods to predict and explain interactions of engineered nanoparticles with biological systems and small molecules.

This includes:

Development of a protocol which will provide the guidelines for developing or implementing a model  for the study of large interacting systems.
Development of a hierarchy of computational models for the study of interacting systems involving NPs and biological molecules of varying size.
Development of techniques for the study of the environment  (e.g. solvent) on the interacting system.
Study of the effect of the computational model (e.g. level of quantum-mechanical theory) on the results.
Implementation of techniques for the resolution of the interaction energy into various contributions (e.g. those due to electrostatic forces, dispersion etc).
Design/recognition of  functional groups which seriously reduce the genotoxicity and increase the solubility of the considered NPs.
Study of factors affecting the interaction of the selected systems, nanoparticles (NP) /{biological molecule}.
There are several important factors related with the NP. Among those we note: (i) the chemical composition of the NP (e.g. fullerene, CNT, etc.); (ii) the size and shapeof the NP; (iii) the particle aggregation; (iv) the surface charge of the NPs, which is known to affect their cellular uptake; (v) contamination. NPs (e.g. CNTs) may involve one or more toxic metals (e.g. Fe, Co, Ni) which may be considered as contaminants; (vi) functionalization. It is understood that functionalization may affect the toxicity of the NP as well as its solubility. We shall look for functional groups which seriously reduce the genotoxicity and increase the solubility of the considered NPs. Thus we propose to consider how the above factors affect the interaction of the selected systems: NP/{biological molecule}.
Moreover, engineered nanoparticles exposed to environment participate in reactions of other environmental pollutants (oxidation reactions etc.) and can change as reaction rates of degradation (oxidation) processes of those pollutants, as well as to change reaction pathways and produce new metabolites.