Our research interests focus on the development and application of molecular modelling, molecular dynamics simulations together with other chem- and bioinformatic tools for designing novel bioactive molecules, and the characterization of their interactions with biological targets. On the experimental side, we are actively involved in the development of novel NMR-based methods for studying structure and stereochemistry of challenging natural products and drug-like molecules, which is still one of the major bottlenecks in drug discovery.