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