July 01, 2019
Dr. Alexey Verkhovtsev has started his Marie Sklodowska-Curie Individual Fellowship at the MBN Research Center in July 2019.
During the next two years, Dr. Verkhovtsev will work on the research project "Computational characterization of radiosensitising nanoparticles and their properties (Radio-NP)". It is devoted to the atomistic computational analysis of structural properties of coated metal nanoparticles in biological environments and the impact of these properties on the formation and transport of secondary electrons and radicals in the vicinity of nanoparticles irradiated with ions.
Understanding of the nanoscale phenomena (such as formation and transport of secondary electrons, free radicals and their chemical interactions) induced by nanoparticles irradiation with ion beams is crucial for enhancing the potential of novel radiotherapy techniques such as ion-beam cancer therapy.
The research project will be based on using the advanced software packages MBN Explorer and MBN Studio for multiscale modeling of complex molecular systems. The computational approach realized in “Radio-NP” will combine (i) the ab initio framework to evaluate parameters of quantum transformations of system constituent molecules, (ii) classical molecular dynamics with reactive force fields to characterize nanoparticles and study their interaction with molecular media, and (iii) Irradiation Driven Molecular Dynamics - the novel and unique implementation in MBN Explorer, to model random interactions of the medium with secondary electrons emitted from the nanoparticles, with accounting for possible chemical transformations.
The project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 794733 (H2020-MSCA-IF-2017 “Radio-NP”).