Leibniz Supercomputing Centre Integrates Quantum and Classical Simulation for Biomolecular Research
Researchers from University College London, Technical University of Munich, Ludwig-Maximilians-Universität München (LMU), NVIDIA, Leibniz Supercomputing Centre (LRZ), QMatter, and IQM Quantum Computers have developed a new simulation pipeline. This pipeline integrates GPU acceleration, conventional supercomputing, and quantum computing via the NVIDIA CUDA-Q platform. The multiscale approach is being applied to G-protein-coupled receptors (GPCRs), a class of membrane proteins with over 800 subtypes, to gain deeper insights into their molecular mechanisms. The quantum component of the pipeline runs on Euro-Q-Exa, an IQM 54-qubit system hosted at LRZ, where quantum states are evolved to identify electron configurations in molecular orbitals. The post-processing of data, involving a billion quantum configurations, utilized 1,200 NVIDIA H100 GPUs on the Eos cluster, demonstrating its capacity for large-scale analysis.
