Pushing the limits of solution NMR structure determination

We will develop a new concept for the determination of the 3D structure of molecules in solution, in all contexts of chemistry and biology. It will provide exceptional accuracy and sensitivity.

To achieve this, we develop a paramagnetic reporter tool that can be attached to virtually any types of compounds, and that induces long range observables in NMR spectroscopy. The measurement of these observables provides detailed information on bond orientations and interatomic distances.

To demonstrate its scope, the technique will be applied in physical organic chemistry for the systematic characterization of very weak interactions, using halogen bonding as example.

We will be the first to study halogen bond complexes in dilute, polar solvents, to determine the orientation of the interaction partners as well as their binding strength, in solution.

Next, we will use the concept to describe the orientations of ligands in transition metal complexes and in organocatalysts, which will deliver unique information for the further development of synthetic processes in organic chemistry.

Subsequently, we will replace the DNA-tag of pharmaceutical hits identified by DNA-encoded library technology with a paramagnetic tag, and facilitate their progression into drugs by identification of their protein binding site and binding mode.

The project provides a widely applicable tool for chemistry and biology with the potential to open new horizons for academic and industrial research.