Quantum Computational Quantification of Protein-Ligand Interactions

Understand

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 $\beta$-secretase (BACE1) inhibitors is rank-ordered using binding energy differences calculated on the latest superconducting transmon (IBM) and trapped-ion (Honeywell) Noisy Intermediate Scale Quantum (NISQ) devices.
• This is the first application of real quantum computers to the calculation of protein-ligand binding energies.