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 |
Externí odkaz: | |
Nepřihlášeným uživatelům se plný text nezobrazuje | K zobrazení výsledku je třeba se přihlásit. |