Quantum Computational Quantification of Protein-Ligand Interactions

• URL: http://arxiv.org/abs/2110.08163v1
• Date: Fri, 15 Oct 2021 15:48:40 GMT
• Title: Quantum Computational Quantification of Protein-Ligand Interactions
• Authors: Josh John Mellor Kirsopp, Cono Di Paola, David Zsolt Manrique, Michal Krompiec, Gabriel Greene-Diniz, Wolfgang Guba, Agnes Meyder, Detlef Wolf, Martin Strahm, and David Mu\~noz Ramo
• Abstract summary: 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.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• 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.

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