Mehdi D. Davari

Dr. Mehdi D. Davari is Head of the Computational Chemistry Research Group at the Leibniz Institute of Plant Biochemistry (IPB) in Halle, Germany, a position he has held since April 2021. Previously, he served as Head of Division Computational Biology at RWTH Aachen University (2013-2021) and as a Postdoc Research Fellow at the Max Planck Society (2010-2013).

Dr. Davari's research focuses on computational (bio)chemistry and protein design, with emphasis on developing and applying advanced computational methods including QM/MM simulations, structure-activity relationship analyses, and AI-based approaches. His group specializes in machine learning and deep learning techniques to predict properties of proteins, enzymes, and small molecules, with applications in sustainable bio-based technologies. Research areas include enzyme engineering, protein stability prediction, and computational design of biocatalysts.

His recent publications (2023-2025) demonstrate a strong trend toward integrating machine learning with traditional biochemical approaches, particularly in protein engineering, enzyme design, and natural product chemistry. The work spans computational prediction methods, experimental validation, and applications in biocatalysis and drug discovery, with emphasis on minimizing experimental effort through data-driven approaches.

Notable scientific achievements include:

• DAAD PhD Research Fellowship (2009)
• Multiple significant grants from major funding bodies including the Federal Ministry of Education and Research, Deutsche Forschungsgemeinschaft, and Agence Nationale de la Recherche

Dr. Davari leads an active research program with substantial grant funding, including multiple projects running through 2028 such as BioCasNavi (BMBF), LeFOS (BMBF), and PhosFect (BMBF). His research group collaborates extensively with internal partners including Computational Plant Biochemistry, Receptor Biochemistry, and Phenylpropanoid Metabolism groups, as well as external partners at Martin Luther University Halle-Wittenberg and Max Planck Institutes.

The Computational Chemistry group maintains strong technical capabilities in molecular simulations, machine learning, and bioinformatics, with research directly contributing to sustainable biotechnology applications and fundamental understanding of protein structure-function relationships.