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Analog-quantum simulations derived from tracking the evolution of trapped-ion systems hold the potential to simulate molecular quantum dynamics that are beyond the reach of classical-digital strategies. This Review explores the prospects for developing this quantum advantage.
Biological assays are essential to pharmaceutical, agrochemical and cosmetics research. However, false readouts pose substantial challenges in screening small molecules. This Review explores the current methods for tackling assay interference, focusing on computational approaches and their integration with experimental methods.
Cutting-edge chemistry is often performed in non-atmospheric conditions. Continued development of the Chemputer platform now enables the utilization of sensitive compounds in automated synthetic protocols.
A highly chemoselective method for the insertion of carbohydrates into existing oligosaccharides has been developed. The reaction sequence involves a selective Lewis-acid catalysed cleavage of one glycosidic bond followed by sequential construction of two new glycosidic bonds.
Peptide stapling is a powerful technique used to lock peptide conformations and modulate peptide functions. This Review highlights the newest development in non-symmetric stapling of native peptides bearing natural amino acids, elucidating current advances, challenges and future opportunities.
The use of water for electrochemical hydrogenation and oxidation of organic species provides a sustainable route for synthesizing chemicals. The electrode types, general electrocatalyst selection principles and interface microenvironment control are elucidated, conducive to designing efficient electrocatalysts and reaction systems.
Organic-based triplet–triplet annihilation upconversion-mediated photochemical reactions utilize low-energy photons to obtain high-energy excited states leading to notable advancements in photoredox catalysis, photoactivation, 3D printing and immunotherapy. Classifications, design principles, challenges and possible solutions are discussed in this Review.
Targeted covalent inhibitors (TCIs) can react irreversibly with lysine in kinases and other proteins. Small molecule TCIs can have both broad or specific lysine targeting whereas peptide- and protein-based TCIs were shown to provide high target specificity for lysines in shallow protein surfaces.
Anion recognition in competitive, aqueous media remains a critical challenge. Bulk and local solvation models for anion recognition events are herein explored, as well as targeted design approaches to retain strong anion binding in highly polar media.
JWST collects vast amounts of information about exoplanets light years away from Earth. Back home, the measured optical constants of laboratory aerosols are critically input parameters in models to interpret the observational results.
Gold catalysts have attracted attention for their ability to activate hydrogen towards the hydrogenation of organic molecules. This Review explores strategies to enhance hydrogen–gold interactions to help design new efficient hydrogenation catalysts.
Electrochemical devices enable clean energy technologies such as hydrogen cells, batteries and solar fuels. Their design is hindered by incomplete information about the electrochemical interface during operation. Complementary optoelectronic probes offer a path to improved mechanistic insights into such interfaces.
The unique properties of selenium have been exploited in protein science. This Review highlights the recent applications of selenium chemistry in protein chemical synthesis, modification, folding, stabilization, the preparation of therapeutic proteins and more.
DNA has emerged as an attractive substrate for molecular information processing. This Review explores the application of DNA for computing and data storage, as well as the route to integrate these fields.
This Review introduces solar reforming as an emerging technology to produce sustainable fuels and chemicals from diverse waste feedstocks using sunlight. The chemistry and concept of solar reforming, suggestions of key metrics and proposed directions to realize solar-powered refineries for a future circular economy are discussed.
This Review highlights the strategies and challenges for targeting RNA with small molecules in medicinal chemistry. It emphasizes their potential as drugs and tools for understanding complex biological processes while encouraging chemists to contribute to this field for future advances.
Performing logical operations with molecular excitons may provide opportunities for developing ultrafast, subnanometre and biocompatible computational architectures. This Roadmap outlines a framework for using multiexcitonic processes such as singlet fission and triplet–triplet annihilation to drive logical devices.
Lytic polysaccharide monooxygenases are key enzymes in biomass processing and pathogenicity. They are, to our knowledge, the first known copper enzymes capable of utilizing H2O2 to hydroxylate C–H bonds. This Review draws a portrait of the catalytic paths at play and highlights outstanding questions in their reactivity.
Thirty-four years ago, Curry and Rumelhart described a neural network-based approach to annotate tandem mass spectra. Their ideas foreshadowed several important developments in computational mass spectrometry over the past decade, but many of the challenges they discuss remain relevant today.
The total biosynthesis and engineering of complex natural products is now routinely achieved in filamentous fungal host organisms. This technology offers substantial advantages over traditional total chemical synthesis for the production of both known and new specialized metabolites.