The main objective of this PhD project is to study the production of reactive oxygen and nitrogen species (RONS) by a plasma jet and their interaction with membrane lipids relevant to actinic keratosis, employing fluid dynamics, chemical kinetics, and molecular dynamics (MD) simulations. First, combined fluid dynamics and chemical kinetics modeling will give information on the important RONS generated. Next, reactive MD simulations will be performed to model the lipids‘ chemical reactions (oxidation, modification) upon interaction with important RONS, such as H2O2, OH, O, NO, and ONOO-. Because of the high computational cost, these simulations can only be performed on a short timescale (nanoseconds) with small model systems. This model will identify the critical reactive species that react with the biomolecules and the formed lipid peroxidation products. Subsequently, the longer-timescale behavior of the membrane lipids will be investigated with non-reactive MD simulations. These simulations do not allow bond breaking and formation and are thus less computationally intensive; therefore, they allow larger model systems and longer timescales. These simulations will inform the conformational changes of biomolecules and eventual membrane pore formation, allowing plasma-derived RONS to enter the cell. In addition, the free energy profiles of the most important RONS across the membrane will be calculated by umbrella sampling to gain insight into how these RONS can enter the cell. Calculations will be performed for different RONS and lipid molecules and compared with the experiments performed at INP-Greifswald. Specifically, EPR spectroscopy using spin probe-labeled lipids and spin probes confined in model lipid structures (liposomes, giant unilamellar vesicles) will be performed to observe the RONS distribution in lipid systems and the RONS migration into or through membranes. The MD simulation outcome will be further verified by collecting plasma-treated lipids and performing high-resolution mass spectrometry analysis for identification, quantification, and structure elucidation. The compiled information will facilitate improvements in the MD simulation input and identification of relevant plasma-derived species. In addition, two secondments to an academic and industrial partner institution are already planned to broaden the network and differentiate the student’s skills and knowledge. Furthermore, the project provides ample opportunities for professional exchange and networking with other academic and industrial partners.