Project iCA_06-01_2020: Quantum-Chemical Embedding Methods for Modeling Protein-Drug Interactions

Developing novel antiinfectives requires a detailed understanding of the chemical interactions between drug molecules and their biological target. These interactions can be elucidated using computer simulations.

Developing novel antiinfectives requires a detailed understanding of the chemical interactions between drug molecules and their biological target. These interactions can be elucidated using computer simulations. However, docking methods available for organic drug molecules are not applicable for metallodrugs, as parameterizations for metal atoms are lacking. To close this gap in my Ph.D. project, quantum-chemical-subsystem methods [1,2] shall be extended to modeling the interaction between metallodrugs and protein targets. To this end, the project will build upon previous work concerning protein-ligand interactions [3]. Such quantum-chemical methods do not require a system-specific parametrization and are thus applicable for a wide range of novel drug molecules. These methods will be used to support other groups within the programme.

Name of Doctoral Researcher
Johannes Vornweg

Name of Supervisor
Prof. Dr. Christoph R. Jacob

Institute / Department
Department of Physical and Theoretical Chemistry, TU Braunschweig

Contact details
j.vornweg@tu-braunschweig.de