Quantum computational quantification of protein–ligand interactions

We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein–ligand interactions. The combines density matrix embedding theory (DMET) procedure with variational eigensolver (VQE) approach finding molecular electronic ground states. A series ? -secretase (BACE1) inhibitors is rank-ordered using binding energy differences calculated on latest superconducting transmon (IBM) trapped-ion (Quantinuum) noisy intermediate scale (NISQ) devices. This first application real computers to calculation protein-ligand energies. results shed light hardware software requirements which would enable NISQ algorithms in drug design.