The application of cold atmospheric plasmas (CAPs) in medicine is increasingly gaining attention in recent years and is becoming one of the main topical areas of plasma research. The effective use of CAPs, however, is strongly dependent on the understanding of the underlying processes, both in the plasma and more importantly in the contact region of plasma with the living cells. In order to accurately control the processes occurring at the surface of the bio-organisms, there is a strong need to deeply investigate the exact interaction mechanisms of the plasma-generated species with biochemically relevant structures. This still remains a big challenge. Computer simulations may provide fundamental atomic level insight into the processes occurring at the surface of living cells, which is difficult or even impossible to obtain through experiments. Thus, in this project, I envisage to use atomistic simulations to investigate the interaction mechanisms of reactive plasma species with biomolecules, which play a crucial role in cancer (treatment), to better understand the underlying mechanisms of plasma oncology. For this purpose I will use reactive molecular dynamics as well as density functional based tight binding simulations. Specifically, I aim to determine whether plasma-induced reactive species can react and modify the biomolecular structure (or conformation) and change its function, which can eventually lead to cancer cell death (i.e., apoptosis).