Publié le 5 mars 2018 | Mis à jour le 10 février 2020

Chen-Hui CHAN 2016-2019 - PhD director: Elise Dumont

équipe LCh-ENS

Title: Theoretical Modeling from Functionalized Gold Nanoparticles to Repair of Lesions in DNA for Cancer Radiotherapy

Nanoparticles (NP) have proved to be promising agents for cancer treatment, potentially improving both radio/hadrontherapy performance: this relies on a controlled generation of ionization and reactive chemical species in the vicinity of a target. NPs constitute an active line of research within the LabEx PRIMES. Monte Carlo approaches are recognized as a predictive tool complementary to the experiments,
which now go to the cellular scale. However to include the effect of heavy elements and nanoparticles on
the physical and physic-­‐chemical processes into these simulations, the generation of accurate parameters is a recognized limitation since information concerning the electronic structures are scarce. NPs modeling based on quantum mechanics calculations has become nowadays available due to the
efficient parallelization afforded by some DFT-­‐based codes. We propose to use a density functional framework to elucidate the electronic properties and the underlying reactivity of NPs derived for hadrontherapy. We will seek to provide ab initio data to be used as a reliable input for the radiochemistry codes developed by M. Beuve and coworkers
  • Auteur(s)
    Chen-Hui CHAN