Quantum Computational Quantification of Protein-Ligand Interactions

Autor: Kirsopp, Josh John Mellor, Di Paola, Cono, Manrique, David Zsolt, Krompiec, Michal, Greene-Diniz, Gabriel, Guba, Wolfgang, Meyder, Agnes, Wolf, Detlef, Strahm, Martin, Ramo, David Muñoz
Rok vydání: 2021
Předmět:
Druh dokumentu: Working Paper
DOI: 10.1002/qua.26975
Popis: 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.
Comment: 12 pages, 12 figures
Databáze: arXiv
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