Molecular Simulations of Enzymes Under Reaction Conditions

Scientific graph.
Image: Institute for Biochemistry and Technical Biochemistry, University of Stuttgart

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.

Read the complete user research report at the Gauss Centre for Supercomputing.

Principal Investigator

Jürgen Pleiss

Institute of Biochemistry and Technical Biochemistry, University of Stuttgart