Radio-NP · Computational characterisation of radiosensitising nanoparticles and their properties

Computational characterisation of radiosensitising nanoparticles and their properties

Functionalized metal nanoparticles (NPs) placed in molecular environments are widely studied for applications in nanobiotechnology and nanomedicine. In particular, metal NPs functionalized with different organic ligands have been proposed as novel and promising agents for the more efficient treatment of tumors with ionizing radiation. Such NPs can enhance the biological damage induced by energetic photon and ion-beam irradiation, i.e. to act as radiosensitisers. The radiosensitising effect of metal NPs is commonly attributed to strong irradiation-induced emission of secondary electrons and the follow-up chemistry in the vicinity of irradiated NPs. Understanding the nanoscale phenomena induced by irradiation of NPs with ion beams is crucial for enhancing the potential of novel radiotherapy techniques. The MSCA-IF project "Computational characterisation of radiosensitising nanoparticles and their properties" (Radio-NP) is aimed at the atomistic computational analysis of structural properties of coated metal NPs in biomolecular environments and the impact of these properties on the formation and transport of secondary electrons and reactive species under ion beam irradiation. The theoretical and computational approach utilized within the project is based upon (i) the ab initio framework to evaluate parameters of quantum transformations of system’s constituent molecules, (ii) classical molecular dynamics (MD) employed in the advanced scientific software MBN Explorer to characterize NPs and study their interaction with molecular media, and (iii) reactive MD to model radiation-induced chemical transformations of the system. The research conducted within the project links radiation physics and chemistry with atomic and molecular physics, physics of atomic clusters and NPs, biophysics, and high-performance computing. The research outcomes and the methodology of Radio-NP should be of significant interest for experimental groups working on the synthesis of NPs with enhanced radiosensitising properties, experimental and theoretical groups studying nanoscale mechanisms of NP radiosensitisation, as well as different scientific communities in the fields of physical chemistry and NP research.

Data: CORDIS, © European Union