Quantum computing for faster enzyme discovery and engineering

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00159816%3A_____%2F25%3A00082341" target="_blank" >RIV/00159816:_____/25:00082341 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21230/25:00388547 RIV/68407700:21730/25:00388547 RIV/00216224:14310/25:00142669
Result on the web
<a href="https://www.nature.com/articles/s41929-025-01410-w" target="_blank" >https://www.nature.com/articles/s41929-025-01410-w</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41929-025-01410-w" target="_blank" >10.1038/s41929-025-01410-w</a>

Result language
angličtina
Original language name
Quantum computing for faster enzyme discovery and engineering
Original language description
Quantum computing, by leveraging the unique principles of quantum mechanics, offers transformative potential for biocatalysis and related disciplines. Compared to classical algorithms, quantum algorithms deliver immense acceleration to quantum computers, making them suited for tackling computationally challenging problems such as simulating many-body biomolecular systems or enzyme-catalysed chemical reactions. However, current quantum hardware is constrained by noise, limited qubit coherence and high error rates, restricting its capacity to model complex biochemical phenomena. Here we explore the rapidly advancing landscape of quantum computing and its future applications in the discovery and rational engineering of biocatalysts. We identify key areas where quantum algorithms could surpass classical limitations, including the quantum chemistry-based design of biocatalysts with enhanced catalytic activity or selectivity, parallelized mining of novel enzymes, accurate ancestral sequence reconstruction, and combinatorial in silico protein evolution. Overcoming current hardware limitations could unlock transformative advances in both fundamental enzymology and industrial bioprocessing.
Czech name
—
Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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