UCL researchers, working with NVIDIA and European partners, demonstrated a breakthrough new biomolecular simulation platform at the world’s leading AI conference on 16 March 2026.
Accurately simulating biomolecular systems at scale is essential for understanding the molecular mechanisms that underpin biology, health and disease. Integrating quantum computing into conventional supercomputing allows researchers to study complex biological molecules with unprecedented precision, opening the door to breakthroughs in areas like drug discovery and molecular engineering.
A research collaboration between University College London, Technical University of Munich, Ludwig-Maximilians-Universität München (LMU), NVIDIA, Leibniz Supercomputing Centre (LRZ), QMatter and IQM Quantum Computers has developed an integrated biomolecular simulation pipeline that couples GPU acceleration, conventional supercomputing and quantum computing using the NVIDIA CUDA-Q platform.
A New Era of Biomolecular Simulation
At GTC 2026 in San Jose, UCL and its partners have demonstrated a new integrated biomolecular simulation pipeline that:
Combines quantum computing, GPU‑accelerated supercomputing, and classical simulation in a single pipelinePreserves quantum‑level accuracy where needed, while scaling to full biological systemsRuns on a 54‑qubit IQM Euro‑Q‑Exa system plus 120 NVIDIA H100 GPUs at LRZRepresents a scientific first in hybrid quantum–GPU simulation at realistic biological scale
The new pipeline has been successfully demonstrated on a G‑protein‑coupled receptor (GPCR)—an important target in drug discovery
GPCRs control critical physiological processes ranging from heart function to brain signalling and are arguably the most important class of drug targets, with roughly one-third of approved medicines acting on them. Their size, structural complexity, and membrane environment make them particularly challenging to model.
The multiscale, quantum-accelerated approach developed in this project opens new possibilities for studying these important systems. The new integrated pipeline has expanded the role of computation in biomolecular science, enabling deeper insights into molecular mechanisms under realistic conditions.
An agenda-setting strategic research and innovation partnership
This announcement marks a major milestone in the research relationship between UCL and NVIDIA. In 2025 UCL was chosen as the sole UK partner in developing sovereign AI capabilities with NVIDIA. This was followed by the delivery of two successful collaborative events: the UCL-NVIDIA Robotics Day in February and AI Festival in March 2026.
It positions UCL as a scientific leader in hybrid quantum‑classical simulation and a key contributor to next‑generation methods in drug discovery, molecular modelling, data‑intensive life sciences and heterogeneous computing at scale.
Professor Geraint Rees, UCL Vice Provost (Research, Innovation and Global Engagement), said: “GTC 2026 marks a year of rapid progress in our collaboration with NVIDIA—moving from first conversations to a working hybrid quantum–GPU workflow. It shows how UCL combines scientific leadership with cutting‑edge platforms to accelerate discovery.”
Professor Peter Coveney, Director of UCL’s Centre for Computational Science and the Computational Life and Medical Sciences Network, said: “By integrating quantum computing with GPU‑accelerated supercomputing, we can model biological systems with quantum‑level accuracy at realistic scale. This opens a practical path to studying complex molecular mechanisms in entirely new ways.”