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While many HPC applications deal with the world around us, researchers are also increasingly turning to HPC to help understand how our bodies work on the most fundamental level. From modelling protein binding with next-generation pharmaceuticals to simulating increasingly large swaths of the human brain or circulatory system, researchers leverage modelling and simulation to work toward a healthier society.

The following is a list of recent reports submitted by users of HLRS's high-performance computing systems describing their scientific interests and research results.

Click on each title for a more detailed report. The complete reports are found on the website of the Gauss Centre for Supercomputing (GCS), the alliance of Germany's three national supercomputing centers.

Allosteric Regulation of the Human Proteasome
The proteasome is a large biomolecular complex responsible for protein degradation. Recent experimental data revealed that there is an allosteric communication between a core and regulatory parts of the proteasome. In the project, researchers have used atomistic simulations to study molecular details of the allosteric signal – in their study triggered by a covalent inhibitor. While the inhibitor causes only subtle structural changes, the proteasome-wide fluctuation changes may explain the self-regulation of the biomolecular machine.
Principal Investigator: Michal H. Kolář
Affiliation: Department of Theoretical and Computational Biophysics, Max Planck Institute for Biophysical Chemistry

Molecular Simulations of Enzymes Under Reaction Conditions
The development of novel sustainable biocatalytic processes requires systematic studies of the molecular interactions between enzymes, substrates, and solvents. Based on the HLRS HPC infrastructure, comprehensive molecular simulations were performed to investigate substrate binding in enzymatic reaction systems.
Principal Investigator: Jürgen Pleiss
Affiliation: Institute of Biochemistry and Technical Biochemistry, University of Stuttgart (Germany)