Biomolecular Structures and Interactions (BioMolStruct)

Our young research group of Computer-Aided Molecular Design (CAMDgraz) focuses on the extensive use of post-modern computational chemistry techniques – from classical molecular dynamics to quantum chemistry – for the design of new proteins with relevant biological properties. Thus, the biological context plays an essential role in our calculations. In particular, we use hybrid QM/MM methods (in particular DFT/MM) together with extensive conformational phase space sampling techniques (i.e., metadynamics, umbrella sampling, steered molecular dynamics). As outcome, the obtained virtual protein scaffolds are expressed in our lab using molecular biology techniques and purified with chromatographic methods. 

We additionally have a lot of fun modeling and understanding molecular interactions under biological environments in both ground and excited states. As examples, we are currently involved is the prediction of NMR chemical shifts of small molecules bound to proteins with the final aim of accelerating drug discovery; we are working on the discovery of small molecules able to rescue the enzyme activity of defective enzymes as an alternative for the treatment of the metabolic disorder mannosidosis; we are designing constrained peptides and peptidomimetics to target protein-protein interfaces (PPIs); and we are computing the electronic structure of photoprobes upon UV/vis-light absorption in the biological context. 

We are located at the Division of Medicinal Chemistry of the Medical University of Graz. Currently, our group is integrated by 4 staff members, 4 PhD students and 1 postdoc. In case of further information, please visit:

Principle investigator

Assist. Prof. Dr.
Pedro Alejandro Sánchez Murcia 
Otto Loewi Research Center
Division of Medical Chemistry
T: +43 316 385 72134