Chemistry

Drug design on quantum computers

R. Santagati, A. Aspuru-guzik, et al.

This perspective explores the exciting challenges and transformative opportunities that quantum computers bring to drug design, focusing particularly on their potential to revolutionize quantum chemical calculations, a significant leap for industrial research. Research conducted by Raffaele Santagati, Alan Aspuru-Guzik, Ryan Babbush, Matthias Degroote, Leticia González, Elica Kyoseva, Nikolaj Moll, Markus Oppel, Robert M. Parrish, Nicholas C. Rubin, Michael Streif, Christofer S. Tautermann, Horst Weiss, Nathan Wiebe, and Clemens Utschig-Utschig.... show more

Abstract

Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the challenges and opportunities of applying quantum computers to drug design, discusses where they could transform industrial research and elaborates on what is needed to reach this goal.

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Authors

Raffaele Santagati, Alan Aspuru-Guzik, Ryan Babbush, Matthias Degroote, Leticia González, Elica Kyoseva, Nikolaj Moll, Markus Oppel, Robert M. Parrish, Nicholas C. Rubin, Michael Streif, Christofer S. Tautermann, Horst Weiss, Nathan Wiebe, Clemens Utschig-Utschig

DOI

https://doi.org/10.1038/s41567-024-02411-5