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Pushing the frontiers of magnetic resonance spectroscopy for biotechnology and materials engineering

Magnetic resonance (MR) spectroscopy represents one of the most powerful and versatile methods for structural analysis in biology, chemistry, and physics. While nuclear magnetic resonance (NMR) investigates the properties of atomic nuclei, electron paramagnetic resonance (EPR) investigates systems containing unpaired electrons. These two methods are closely interconnected in the NMR spectroscopy of paramagnetic substances, commonly referred to as paramagnetic NMR spectroscopy (pNMR). The development of pNMR methods depends not only on advances in instrumentation but also on the development of new concepts and methods for the prediction and interpretation of pNMR parameters. These parameters can currently be predicted using advanced relativistic quantum-chemical methods, in particular density functional theory (DFT). In biotechnological applications, it is necessary to account for the effects of molecular dynamics and the surrounding environment in theoretical predictions of paramagnetic systems. This can be achieved by combining machine-learning-based force fields, molecular dynamics simulations, and relativistic quantum-chemical methods representing the current state of the art. In materials research, it is necessary to account for solid-state conditions. For designed systems, this requires periodic DFT calculations including relativistic effects and different spin states. For a number of systems, it is also important to account for correlated motions and non-adiabatic effects in photochemically excited systems.

Within the projects currently pursued in the area of paramagnetic NMR spectroscopy, we focus on the development of ruthenium-based anticancer metallodrugs and their carriers, as well as on the development of catalytic systems based on metal-organic frameworks.