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 β-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. The results shed light on hardware and software requirements which would enable the application of NISQ algorithms in drug design.
@article{arxiv.2110.08163,
title = {Quantum Computational Quantification of Protein-Ligand Interactions},
author = {Josh John Mellor Kirsopp and Cono Di Paola and David Zsolt Manrique and Michal Krompiec and Gabriel Greene-Diniz and Wolfgang Guba and Agnes Meyder and Detlef Wolf and Martin Strahm and David Muñoz Ramo},
journal= {arXiv preprint arXiv:2110.08163},
year = {2022}
}