Computing Facility

Our research group is equipped with state-of-the-art computational facilities, including 8 high-performance GPU workstations and a robust CPU computing cluster. The GPU workstations accelerate complex molecular dynamics simulations and machine learning model training, while the CPU cluster is ideal for large-scale quantum chemistry calculations and data processing tasks. The integration of these computational resources allows us to achieve efficient and precise outcomes in molecular design and mechanism research.

As one of the demonstration groups, our team also has access to the NI-HPC Centre, a UK Tier-2 National High-Performance Computing (HPC) facility ( https://www.ni-hpc.ac.uk ). These resources provide exceptional computational power, enabling us to conduct cutting-edge research in areas such as biocatalyst and photocatalysis design, enzyme mechanism studies, and biomacromolecule design.