New AI method revolutionizes the design of enzymes

Researchers at Graz University of Technology and the University of Graz can use the technology to construct artificial biocatalysts. These new enzymes are significantly faster, more stable and more versatile than previous artificial biocatalysts

2026-01-22

(Press-News.org) Enzymes with specific functions are becoming increasingly important in industry, medicine and environmental protection. For example, they make it possible to synthesise chemicals in a more environmentally friendly way, produce active ingredients in a targeted manner or break down environmentally harmful substances. Researchers from Gustav Oberdorfer’s working group at the Institute of Biochemistry at Graz University of Technology (TU Graz), together with colleagues from the University of Graz, have now published a study in the scientific journal Nature describing a new method for the design of customised enzymes. The technology called Riff-Diff (Rotamer Inverted Fragment Finder–Diffusion) makes it possible to accurately and efficiently build the protein structure specifically around the active centre instead of searching for a suitable structure from existing databases. The resulting enzymes are not only significantly more active than previous artificial enzymes, but also more stable.

Highly efficient biocatalysts “Instead of putting the cart before the horse and searching databases to see which structure matches an active centre, we can now design enzymes for chemical reactions efficiently and precisely from scratch using a one-shot process,” says Gustav Oberdorfer, whose ERC project HELIXMOLD was a key basis for this breakthrough. Lead author Markus Braun from the Institute of Biochemistry at TU Graz adds: “The enzymes that can now be produced are highly efficient biocatalysts that can also be used in industrial environments thanks to their stability. This drastically reduces the screening and optimisation effort previously required and makes enzyme design more accessible to the wider biotechnology community.”

This progress was made possible by new developments in machine learning, which allow the design of much more complex structures than previous methods. Riff-Diff combines several generative machine learning models with atomistic modelling. First, structural motifs of proteins are placed around an active centre, then a generative AI model called RFdiffusion generates the complete protein molecule structure. The researchers refine this scaffold step by step using other models so that the chemically active elements are placed in it with high precision – precision at the angstrom level (1 angstrom corresponds to 0.1 nanometres) was achieved as proven by experimentally determined high-resolution protein structures.

Evolutionary short-cut The team successfully confirmed how well the method works in the laboratory. Active enzymes for different reaction types have already been generated from 35 tested sequences. The new catalysts were significantly faster than previous computer-aided designs. In addition, the new enzymes showed high thermal stability and almost all retained their functional shape up to 90 degrees Celsius or more, which is particularly relevant for use in industrial applications. Lead author Adrian Tripp from the Institute of Biochemistry at TU Graz adds: “Although nature itself produces a large number of enzymes through evolution, this takes time. With our approach, we can massively accelerate this process and thus contribute to making industrial processes more sustainable, developing targeted enzyme therapies and keeping the environment cleaner.”

This breakthrough was also made possible by the interdisciplinary collaboration between TU Graz and the University of Graz. Mélanie Hall from the Institute of Chemistry at the University of Graz confirms the strength of the collaboration: “The integration of different areas of expertise at the interface of protein science, biotechnology and organic chemistry shows how crucial interdisciplinary approaches are for the advancement of modern biocatalysis.”

Publication: Computational enzyme design by catalytic motif scaffolding
Authors: Markus Braun, Adrian Tripp, Morakot Chakatok, Sigrid Kaltenbrunner, Celina Fischer, David Stoll, Aleksandar Bijelic, Wael Elaily, Massimo G. Totaro, Melanie Moser, Shlomo Y. Hoch, Horst Lechner, Federico Rossi, Matteo Aleotti, Mélanie Hall, Gustav Oberdorfer
In: Nature
DOI: https://doi.org/10.1038/s41586-025-09747-9

END

ELSE PRESS RELEASES FROM THIS DATE:

Smartwatch use enhances the detection of heart arrythmias, increasing the quality of care.

2026-01-22

Smartwatches with both PPG and ECG functionality improve the detection of atrial fibrillation in comparison with standard care. Researchers from Amsterdam UMC analysed the data from 437 patients and detected heart arrythmia four times more often in those who wore an Apple Watch. These results are published today in JACC (Journal of the American College of Cardiology). "Traditionally, monitoring takes place with other ECG devices, but patients can find them a bit irritating, and most of them can only monitor for two weeks at a time,” says Michiel Winter, ...

MAN PPK2: A “universal” enzyme for the production of RNA building blocks

2026-01-22

A single enzyme that can generate all four nucleotide triphosphates, the building blocks of ribonucleic acid (RNA), was identified by researchers at the Institute of Science Tokyo. By using polyphosphate as a phosphate donor, the enzyme efficiently converts inexpensive nucleotide precursors into the active forms required for RNA synthesis. Overall, the method dramatically simplifies the process of nucleotide production—offering a low-cost, efficient option for the in vitro synthesis of RNA. All living systems depend on specific biomolecules that form the basic units of life. ...

Sniffing out the cause of keratoderma-associated foot odor

2026-01-22

The distinct foot odor that comes with the skin disorder Nagashima-type palmoplantar keratosis (NPPK) is caused by the overgrowth of a specific bacterial strain. The Kobe University result also shows that topical application of benzoyl peroxide restores balance in the bacterial skin flora, reducing the odor. Affecting some 10,000 individuals in Japan and several hundreds of thousands more across East Asia, Nagashima-type palmoplantar keratosis (NPPK) is a condition that causes several symptoms, including redness on the palms and soles of ...

Tuning color through molecular stacking: A new strategy for smarter pressure sensors

2026-01-22

Piezofluorochromism, the phenomenon of materials reversibly changing their fluorescent color when pressure is applied, is used to create the pressure sensors used in automotive and medical industries. By monitoring color changes, researchers can visually recognize phenomena, such as chemical changes, that actually take place. However, as devices get increasingly complicated, there is an increasing demand for ways to produce more sensitive sensors. A research group led by Project Assistant Professor ...

Humans use local dialects to communicate with honeyguides

2026-01-22

Researchers from the University of Cape Town (UCT), working with international collaborators, have shown that people in northern Mozambique use regionally distinct “dialects” when communicating with honeyguide birds, revealing a striking parallel to the way human languages diversify. Published in People and Nature, the study shows for the first time that human-to-wildlife communication can vary within a region in much the same way that human languages develop local dialects. These dialects allow communities to coordinate cooperation with greater honeyguides (Indicator indicator), wild birds that lead people to honeybees’ nests in exchange for ...

Theory-breaking extremely fast-growing black hole

2026-01-22

An international research team has discovered a supermassive black hole growing rapidly while radiating bright X-rays and radio waves. This combination of features contradicts the current models of black hole growth, requiring astronomers to look for a new explanation. Supermassive black holes, millions to billions of times the mass of the Sun, sit in the centers of most galaxies. They grow by pulling in surrounding gas. As gas spirals inward, it can power a compact region of hot plasma known as a corona which emits X-rays. Some supermassive black holes also form a jet of outflowing material that emits strongly at radio wavelengths. But if gas falls ...

ŌURA and National University of Singapore open Joint Lab to advance research in personalized preventive health

2026-01-22

ŌURA, maker of the most scientifically validated smart ring, Oura Ring, and the Centre for Sleep and Cognition (CSC) at the Yong Loo Lin School of Medicine, National University of Singapore (NUS Medicine), today announced the opening of the Oura–NUS Joint Lab, a new research entity dedicated to advancing personalised preventive health. Located at NUS, the Joint Lab will advance scientific research by combining continuous, real‑world biometric data from ŌURA within approved research studies with NUS’s decades-long expertise in sleep science, physiological data analysis, and cognitive ...

Hope for smarter lung cancer care

2026-01-22

When lung cancer treatment stops working, what happens next? New research reveals the answer may depend on how the cancer grows. Medical researchers at Flinders University have uncovered an important clue that could help doctors better predict what happens next for people with advanced lung cancer when their first treatment fails. Researchers looked at thousands of patients with non-small cell lung cancer (NSCLC) treated with modern chemoimmunotherapy – a combination of chemotherapy and immunotherapy - that has become a standard first-line treatment. The study, published in the journal Cancer Letters, is the first to apply a modified classification ...

Singapore scientists discover lung cancer's "bodyguard system" - and how to disarm it

2026-01-22

22 JANUARY 2026 SINGAPORE – Scientists from A*STAR Institute of Molecular and Cell Biology (A*STAR IMCB) have identified why certain lung cancer cells become highly resistant to treatment after developing mutations in a key gene called EGFR (epidermal growth factor receptor). In a study published in Science Advances, the researchers revealed a previously unknown survival mechanism and demonstrated that disrupting it can shrink tumours in laboratory models. Lung cancer is the leading cause of cancer deaths globally. Many cases are driven by mutations in the EGFR gene, which causes cells to grow and divide uncontrollably. In Southeast Asia, these mutations are found in ...

Bacteria use wrapping flagella to tunnel through microscopic passages

2026-01-22

How can bacteria squeeze through spaces narrower than a human hair is thick? A research team in Japan led by Dr. Daisuke Nakane and Dr. Tetsuo Kan at the University of Electro-Communications, Dr. Hirofumi Wada at Ritsumeikan University, and Dr. Yoshitomo Kikuchi at National Institute of Advanced Industrial Science and Technology have revealed the answer: they drill their way through. The study, published in Nature Communications, shows that certain symbiotic bacteria wrap their rotating flagella—the helical tails used for swimming—around their cell bodies to form a “screw thread.” This configuration lets them propel forward through one-micrometer-wide passages, such ...

LAST 30 PRESS RELEASES:

Living walls boost biodiversity by providing safe spaces for urban wildlife