Alexander Schug, head of the Multiscale Biomolecular Simulations research group at SCC, coordinates the John von Neumann Excellence Project PROFOUND. The project focuses on the use of high-performance computing and biomolecular simulations, which are necessary to make AI-based approaches for large-scale protein simulation viable.
Proteins are tiny molecular machines that keep living cells running. They do not just have a fixed shape: they move, bend, open, close, and interact with other molecules. These motions are often essential for how proteins work.
The PROFOUND project develops new AI methods that can learn from computer simulations of such protein movements. The aim is to help researchers design new proteins that not only have the right shape, but also move in the right way. By testing many possibilities in the computer first, the project can help identify promising protein candidates, for example those most likely to remain stable, bind to the right partners, or form useful molecular assemblies, before considrable more expensive experiments are done in the laboratory.
The project combines supercomputing, molecular simulations, artificial intelligence, and experimental testing. In the long term, this work may support new tools for medicine, pharmacology, biotechnology, and synthetic biology.
Further information: www.john-von-neumann-institut.de/en/research/nic-excellence-projects/2026-1
Contact at SCC: Dr. Alexander Schug