HPC Programming to Generate Electron-molecule Resonance Data for DNA Radiation Damage Studies

DNA oxidative damage has long been associated with the development of a variety of cancers including colon, breast and
prostate, whilst RNA damage has been implicated in a variety of neurological diseases, such as Alzheimer’s disease and
Parkinson’s disease. Radiation damage arises when energy is deposited in cells by ionizing radiation, which in turn leads to
strand breaks in DNA. The strand breaks are associated with electrons trapped in quasi-bound ‘resonances’ on the basic
components of the DNA. HPC usage will enable the study of this resonance formation in much more detail than in current initial
calculations. The associated application is UKRmol [1], a widely used, general-purpose electron-molecule collision package and
the enabling aim is to replace a serial propagator (coupled PDE solver) with a parallel equivalent module.