The present main topics of research are:

• Applications and methodical development of Monte-Carlo and Molecular Dynamics Simulations
• Quantum chemical calculations of metal complexes and intermolecular potentials
• Molecular Modelling of biologically, physiologically and pharmaceutically relevant systems
• Quantitative Structure - Property Relations aiming at the use of quantum chemical data in such relations and employment of statistical methods and neural networks
• Modelling of antibody-antigen interactions
  
• Development of visualisation software for static and dynamical chemical systems

In combination with theoretical approaches, experimental research is carried out, with the main topics:

• Chemical evolution (prebiotic formation of peptides and proteins)
• Complex chemistry (metal complexes with amino acid and peptide ligands)

Prof. DDr. Klaus R. Liedl’s research team is working on lead structure discovery and lead structure optimisation. His scientific research is aiming at the development and optimisation of physics-based methods (e.g., computer simulations, ab initio calculations, QM/MM) and knowledge-based methods (e.g., chemoinformatics and bioinformatics) to design new drugs.

For details please visit the homepage of Prof. Liedl’s research team.