| DC1 |
Host: University of Kent PhD enrolment: Supervisors: |
Project title: "Collision processes with small molecules and molecular species" Objectives: Utilise ab initio theoretical and computational methods based on time-dependent density functional theory (TDDFT) and many-body theories to calculate cross sections of collision processes (dissociative electron attachment, electronic excitation, and ionisation) arising during the interaction of small biomolecules and biomolecular species with low-energy electrons. The project outcomes will be linked to the projects of DC4, DC8 and DC9. |
| DC2 |
Host: University of Oldenburg PhD enrolment: Supervisors: |
Project title: "Electron dynamics in irradiated biomolecular systems" Objectives: Study radiation-induced electronic quantum effects in biomolecular systems (electronic excitation, ionisation, partial charges redistribution, electron transfer and attachment, relaxation of electronic excitations, bond cleavage, etc.) by TDDFT interlinked with MD. The calculated rates of the aforementioned quantum effects will be validated through related experiments by DC6&7. |
| DC3 |
Host: University of Oldenburg PhD enrolment: Supervisors: |
Project title: "Reactive force fields for radiation chemistry" Objectives: Develop a quantitative description of molecular biological media (particularly, quantifying their chemical composition) under the action of ionising radiation using the Reactive Molecular Dynamics (RMD) methodology. The developed models will be validated through radiochemistry experiments conducted by DCs 8 and 10 and simulations in the project of DC4. |
| DC4 |
Host: MBN Research Center PhD enrolment: Supervisors: |
Project title: "Nanochemistry of irradiated biomacromolecular systems" Objectives: Validate the radiation chemistry predictions using a MM approach involving reactive force fields (DC3), Irradiation-Driven Molecular Dynamics (IDMD), Stochastic Dynamics (SD) and analytical models through experiments conducted by DCs 6, 7 and 10. The research will focus on elucidating the medium dynamics on the femto- to nanosecond time scales after its irradiation and the formation of reactive species capable to produce DNA lesions and on the quantification of their yields. |
| DC5 |
Host: MBN Research Center PhD enrolment: Supervisors: |
Project title: "Multiscale RADAM phenomena in irradiated biomolecular/biological systems" Objectives: Explore the spatiotemporal evolution of ion track structures through interlinking MD simulations with MC simulations and analytical electron-transport models. Focus will be made on accounting for the MD of the medium, in particular the formation of reactive species and complex DNA lesions, allowing to go beyond the capabilities of standard MC-based particle transport models. Through a detailed nanoscale description of energy deposition and clustering of inelastic events, the number of RADAM events of various complexities will be quantified. The project outcomes will be linked to the projects of DCs 4, 11, 12, and 13. |
| DC6 |
Host: University of Groningen PhD enrolment: Supervisors: |
Project title: "Molecular mechanisms underlying ion-induced radiation damage" Objectives: Study radiation-induced dynamics in DNA oligonucleotides. Gas-phase experiments will be performed with mass-selected and, for the first time, conformationally pure target molecules. The measured fragmentation mass spectra will be compared with the MM predictions of DC2 and DC4. The dependence of direct DNA damage and structural changes on DNA sequence, conformation and chemical environment will be explored and compared with those in the condensed phase (DC7). |
| DC7 |
Host: J. Heyrovský Institute of Physical Chemistry PhD enrolment: Supervisors: |
Project title: "RADAM of DNA origami nanostructures in the presence of nanoparticles" Objectives: Study experimentally the molecular-level effects of DNA radiation damage enhancement, such as yields of DNA strand breaks and their complexity, by radiosensitising metal nanoparticles (NPs). Single-molecule experiments on DNA origami templates in the presence of metal NPs will be designed and performed, providing a benchmark for the MM results (DC4) and being an important link between experiments in the gas phase (DC6) and biological buffers (DC11 & DC12). |
| DC8 |
Host: CNRS, Institut de Chimie Physique PhD enrolment: Supervisors: |
Project title: "Nanoparticle elaboration for dosimetry and radiosensitisation" Objectives: Work on the experimental determination of radical yields (such as OH radicals and solvated electrons) along the track in high-LET ion beam with sub-millimeter resolution and explore the radiosensitisation mechanisms of metallic nanoparticles at the molecular level. The results will be used to validate the MM outcomes produced by DC4, DC5 and DC9. |
| DC9 |
Host: University of Kent PhD enrolment: Supervisors: |
Project title: "Molecular-level mechanisms of nanoparticle radiosensitisation" Objectives: Use a Multiscale Modelling approach combining classical MD, Reactive MD, Irradiation-Driven MD and analytical models to study the structure of experimentally relevant radiosensitising coated metal nanoparticles (NPs) in molecular environments, ion irradiation-induced fragmentation of NP metal cores and coatings, as well as the formation and transport of secondary electrons and reactive species (particularly OH radicals) in the vicinity of irradiated NPs. The results will be validated through experiments performed by DC8 and DC12. |
| DC10 |
Host: Queen's University Belfast PhD enrolment: Supervisors: |
Project title: "Ultrafast irradiation-driven medium dynamics" Objectives: Study experimentally the ultrafast dynamics of chemical species and excited electrons in the immediate aftermath of irradiation by picosecond pulses of laser-driven ions. The solvation dynamics in H2O will be determined at various fluxes of protons, ranging from single-proton-track conditions to overlapping tracks. The results will be linked to the project of DC8 and will be used to validate multiscale models for RADAM in matter, developed and utilised in the projects of DC3 and DC4. |
| DC11 |
Host: Institute of Biophysics CAS PhD enrolment: Supervisors: |
Project title: "Radiobiological effects in cells irradiated with different types of ionising radiation" Objectives: Validate Multiscale Modelling (MM) predictions (DC5 & DC13) against (i) experimentally derived survival probabilities of cells exposed to ionising radiation and (ii) DNA damage and repair mechanisms. DC11 will determine the optimal irradiation conditions with respect to optimal biological outcomes (e.g. the cell survival probability fixed at a given level) in the region of the spread-out Bragg peak stretching over the biological target dimensions, thus linking to the project of DC12. |
| DC12 |
Host: University College London PhD enrolment: Supervisors: |
Project title: "Validation of the MM of NP radiosensitisation phenomena in cells" Objectives: Validate Multiscale Modelling (MM) predictions of NP-induced RADAM (DC9) as a function of NP physicochemical properties (size, shape, composition, charge, coating), for different intracellular NP locations (nucleus, cytoplasm, mitochondria). The impact of radiation type will be probed with a focus on protons and heavier ions. Cell survival quantification via in vitro radiobiological experiments (linked to DC11) in the presence of NPs will be used to iterate/validate the MM approach (DC5 and DC9). |
| DC13 |
Host: University Medical Center Groningen PhD enrolment: Supervisors: |
Project title: "Exploration of multiscale RADAM models" Objectives: Study RADAM processes in plasmid DNA as well as living cells and 3D cellular organoids irradiated with ion beams. The corresponding endpoints (such as DNA single- and double-strand breaks, complex DNA damage, cell survival probability) will be quantified as a function of the ion's LET, dose and dose rate. The results will be compared with the outcomes of multiscale RADAM models (DC5) and the results of existing and new experiments to be performed by DC11 and DC14. |
| DC14 |
Host: University College London PhD enrolment: Supervisors: |
Project title: "Characterisation of radiation-induced multiscale phenomena in tumour targets" Objectives: Validate the MultiScale Approach for modelling radiation-induced multiscale phenomena in 2D and 3D tumour cell models (with a particular focus on tumour-microenvironment induced radioresistance) through the comparison of MM predictions of the radiobiological effectiveness (output of research by DC5 and DC13) with cellular and microdosimetric experiments in clinical proton and ion beams (DC11) and comparison with clinical and pre-clinical treatment planning systems. |