Quantum Computational Quantification of Protein-Ligand Interactions

Abstract

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. The results shed light on hardware and software requirements which would enable the application of NISQ algorithms in drug design.

arXiv comment12 pages, 12 figures

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• On the effective reconstruction of expectation values from ab initio quantum embedding
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• Towards chemical accuracy with shallow quantum circuits: A Clifford-based Hamiltonian engineering approach
• Quantum-machine-assisted Drug Discovery
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• Towards Compact Wavefunctions from Quantum-Selected Configuration Interaction