Requirements Completed university studies (Master/Diploma/PhD) in the field of Biology, Chemistry, Biochemistry, Physical or Theoretical Chemistry or related disciplines Profound knowledge in at least one of the following areas: molecular dynamics, Quantum chemistry (e.g. DFT) AI methods in structural biology or chemoinformatics Experience with biophysical characterization methods such as circular dichroism (CD) measurements, dynamic light scattering (DLS) measurements, isothermal titration microcalorimetry (ITC) measurements, absorption spectroscopy, nuclear magnetic resonance spectroscopy (NMR) and liquid chromatography coupled mass spectrometry (LC-MS) is desirable Initial experience in publishing/scientific writing is desirable Previous knowledge of Python and machine learning frameworks (e.g. PyTorch, TensorFlow) Ability to carry out independent scientific work as well as creative problem-solving development Open-ness towards working in an interdisciplinary and international team English spoken and written (laboratory and colloquial language of the team)

Tasks Development of theoretical models of circular, palladium-binding peptides Literature research on metal-binding organic molecules as design templates Execution of classical molecular dynamics simulations Application and further development of AI-supported methods for structure prediction and optimization Quantum mechanical simulations (e.g. DFT, QM/MM) to characterize the palladium bond