A heterogeneous quantum-classical method simulates protein-ligand complexes of 11,608 and 12,635 atoms with fragment energies matching coupled-cluster accuracy, achieving over 40 times larger systems and up to 210 times better accuracy than prior work.
The geometry of the reactive site and of the peptide groups in trypsin, trypsinogen and its complexes with inhibitors
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Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
A heterogeneous quantum-classical method simulates protein-ligand complexes of 11,608 and 12,635 atoms with fragment energies matching coupled-cluster accuracy, achieving over 40 times larger systems and up to 210 times better accuracy than prior work.