Molecular Simulations and Design

Major research interests

This interdisciplinary working group uses expensive computational simulation methods from physics and chemistry, in order to rationalize the interactions between molecules over different time scales. 

In this way, innovative novel materials for energy systems and sustainable chemistry can be developed.

Investigating large proteins on high-performance computing systems allows rationalizing the dynamics and mode of operation of certain classes of proteins and leads to the development of novel therapeutic molecules.

Areas of research
- Computational materials design
- Computer-aided drug design
- Protein signaling and regulation
- Carbon dioxide sequestration
- Biological hydrogen production
- Sustainable industrial catalysis
- Machine learning
- High performance computing

Current PhD students in the IMPRS program

Dilşah Nur Elmaci

PhD Project: Simulation of Multi-Protein Complexes
Metehan Ilter

Metehan Ilter

PhD project: Artificial Intelligence for Pharmaceutical Ingredients

IMPRS Alumni

Eric Schulze

PhD thesis: Molecular Recognition and Selectivity: Computational Investigations on the Dynamics of Non-bonded Interactions (June 27, 2022)

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