Prof. Morten Meldal, who laid the foundation for ‘click chemistry,’ says: ‘We think that we have a new way to get very ...
Five novel inhibitors of the MenT3 toxin were identified through a machine learning and simulations pipeline, offering new ...
Researchers from the University of Cape Town's (UCT) Scientific Computing Research Unit (SCRU) have uncovered a critical molecular "switch" that drives the formation of cancer-associated antigens. The ...
Cleveland Clinic, with IBM and Japan's RIKEN, has achieved the largest-ever quantum simulation of protein structure.
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IBM, Riken, Cleveland Clinic link quantum and supercomputers for record protein simulation
Record-setting scale: Researchers simulated protein-ligand complexes up to 12,635 atoms, the largest hybrid quantum-classical chemistry calculation for a biologically relevant system. Hybrid workflow: ...
IBM, Cleveland Clinic, and Japan’s RIKEN have simulated a 12,635-atom protein complex using quantum and classical supercomputers, marking the largest biologically meaningful molecule modeled with ...
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