Life Sciences

Principal Investigator: Michal H. Kolář , Department of Theoretical and Computational Biophysics, Max Planck Institute for Biophysical Chemistry

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GCS-prot

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.

Life Sciences

Principal Investigator: Helmut Grubmüller , Max-Planck-Institute for Biophysical Chemistry, Göttingen (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr84ma

HIV is one of the most significant global public health threats. The virus evolves rapidly, and multi-drug resistant strains have already emerged. The drugs approved to date target only four HIV proteins. While two novel drug targets, Rev and the capsid protein (CA), have been identified, so far none have reached clinical trials. Scientists leverage the computing power of HPC system SuperMUC to simulate detailed and accurate models of the protein-protein interactions of these targets with the aim to facilitate the design of more effective drugs.