Using Real-Time TDDFT to Study High Energy Particle Irradiation in Solvated DNA
Chris Shepard
PhD Student
University of North Carolina at Chapel Hill
![](https://chem.unc.edu/wp-content/uploads/2022/09/IMG_0749.jpg)
Abstract
Understanding the electronic excitation response of DNA to charged particle radiation, such as high-energy protons and α-particles, has become increasingly important, particularly with recent advances in ion-beam cancer therapy. Unlike photons, high-energy particles show a highly localized energy deposition profile and can more precisely target tumor cells without damaging surrounding healthy cells. However, how protons and α-particles induce DNA damage is not understood at the molecular level. Here we use the Qb@ll/Qbox code and real-time time-dependent density functional theory (RT-TDDT) to simulate the complex electronic excitation in solvated DNA. In particular, we propagate the time-dependent maximally-localized Wannier functions (TD-MLWFs) to provide key insights at the molecular-level. Our results show significantly more energy is deposited onto the sugar-phosphate side chains, generating highly energetic holes and likely causing strand damage.