A QM/MM FEP workflow on quantum hardware with LUCJ-SQD yields binding free energies for thermolysin inhibitors in reasonable agreement with experiment and closer than classical HCI, with comparable run times.
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Protein-Ligand Free Energy Perturbation on Quantum Hardware
A QM/MM FEP workflow on quantum hardware with LUCJ-SQD yields binding free energies for thermolysin inhibitors in reasonable agreement with experiment and closer than classical HCI, with comparable run times.