The U.S. Department of Energy’s Office of Science has allocated supercomputer access to 81 computational science projects for 2025 through its Innovative and Novel Computational Impact on Theory and Experiment, or INCITE, program. Among the recipients is Associate Professor Giuseppe Barca of the University of Melbourne, who received 380,000 node-hours on Frontier, valued at approximately $7.8m, to perform exascale quantum-AI molecular dynamics simulations for covalent drug discovery.
Associate Prof Barca said in an interview that he was delighted to have been awarded this grant. “By advancing the design of covalent (atomic level) drugs, our work has the potential to significantly benefit cancer treatment, offering new hope for patients with resistant forms of the disease,” he said. “The amount of time we have been granted on Frontier is equivalent to 194.56 million services units (MSUs), which is larger than the whole of Australia’s National Computational Merit Allocation Scheme graphics processing unit allocation (170 MSU) for high performance computing in Australia.”
Jorge Gálvez Vallejo, a Research Fellow at the Australian National University and Yasmin Shamsudin are co-investigators.
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