Our research involves many aspects of experimental NMR spectroscopy of solutions and solids, molecular modelling and theoretical calculations of spectroscopic parameters. We apply both experimental and theoretical methods in studies of the structure and properties of biologically active compounds (e.g. modified components of nucleic acids), of intra- and inter-molecular interactions (particularly hydrogen bonding), and of reaction mechanisms.
For example, we pursue these topics:
- Tautomerism of nucleobases. Tautomerism of NA bases is a crucial factor for the maintaining and translating of genetic information in organisms. Only canonical tautomers of NA bases can form hydrogen bonded complexes with their natural counterparts. On the other hand, rare tautomers of nucleobases have been proposed to be involved in processes catalyzed by NA enzymes. We investigate the factors contributing to the stability of the canonical tautomers by a combination of NMR experiments and theoretical calculations. Rare tautomers can be stabilized in solution by intermolecular hydrogen-bonding interactions with suitable partners.
- New methods for precise calculations of NMR parameters including anharmonic vibration corrections, the effects of dynamics and solvation.
- Nuclear quantum effects, such as tunneling and delocalization of hydrogen nuclei, studied by NMR spectroscopy and PIMD simulations. These simulations are a suitable method for the incorporation of nuclear quantum effects into theoretical calculations. Furthermore, PIMD simulations allow predictions of deuterium isotope effects in excellent agreement with experiment for both isolated molecules and molecular crystals.
- ‘Through-space’ J-couplings between hydrogen atoms can be detected (in contradiction to many textbooks) and used for structure determination.
- NMR crystallography of disordered solids. We study the structure and dynamics of disordered solids by a combination of SS-NMR experiments and advanced quantum-chemical calculations. We apply these methods to a variety of disordered systems, such as solid hydrates of biomolecules or materials with potential applications in nanodevices.