ACS Omega. 2026 Aug 27;11(35):52427-52438. doi: 10.1021/acsomega.5c11697. eCollection 2026 Sep 8. ABSTRACT Promiscuous enzymes catalyze multiple biochemical reactions, but predicting their substrate profiles remains challenging because annotations are incomplete, reliable negative labels are scarce, and enzyme-substrate relationships are inherently multilabel. Here, we present PreSEPM (Predictive Substrate Explorer for Promiscuous Enzymes), a sequence-only, closed-set framework that…

Bioact Mater. 2026 Aug 31;68:42-66. doi: 10.1016/j.bioactmat.2026.08.045. eCollection 2027 Feb. ABSTRACT RNA therapeutics provide a revolutionary means of treating a variety of diseases by precisely regulating gene expression and protein synthesis, with great medical significance. However, there are three key challenges to its clinical application: the inherent instability of RNA, the need for controlled regulation…

ACS Appl Mater Interfaces. 2026 Sep 14. doi: 10.1021/acsami.6c14068. Online ahead of print. ABSTRACT Controlling the conformation and orientation of enzymes at solid interfaces is a central challenge in the design of functional biohybrid materials, and the outcome depends sensitively on the chemistry and geometry of the enzyme-support interface. Here, a β-ketoester-functionalized keto-enamine covalent organic…

Gut. 2026 Sep 11:gutjnl-2026-338471. doi: 10.1136/gutjnl-2026-338471. Online ahead of print. ABSTRACT BACKGROUND: Liver cancer exhibits profound spatial and cellular heterogeneity, contributing to tumour progression, invasion and therapeutic resistance. Emerging evidence suggests that rare low-abundance malignant cell populations residing within discrete tissue niches influence these processes. However, their reliable detection and identification remain challenging due to…

Adv Sci (Weinh). 2026 Sep 11:e77474. doi: 10.1002/advs.77474. Online ahead of print. ABSTRACT The utility of enzymes in organic synthesis is constrained by the limited ability to predict the scope of small-molecule substrates that a given enzyme can act upon. The problem has proven challenging to both classical computational-chemistry approaches and to modern Machine Learning…

Sci Adv. 2026 Sep 11;12(37):eaeg3595. doi: 10.1126/sciadv.aeg3595. Epub 2026 Sep 11. ABSTRACT Simulating chemical reactivity remains a central challenge in molecular dynamics, historically constrained by the trade-off between ab initio accuracy and classical efficiency. We present QuantaMind, a machine learning force field (MLFF) framework that attains density functional theory (DFT)-level accuracy, enabling fully reactive simulations…

Biotechnol J. 2026 Sep;21(9):e70306. doi: 10.1002/biot.70306. ABSTRACT The biocatalytic synthesis of UDP-glucuronic acid (UDPGA), a key precursor for glucuronides and high-value carbohydrates, is limited by an unstable UDP-glucose (UDPG) supply in coupled systems. In this study, through an extensive screening of 10 sucrose synthases derived from both eukaryotic and prokaryotic microorganisms, we identified a broad-spectrum,…

Small. 2026 Sep 10:e75706. doi: 10.1002/smll.75706. Online ahead of print. ABSTRACT The formation of multidrug-resistant barriers dominated by biofilms is a intelligent living of methicillin-resistant Staphylococcus aureus (MRSA), resulting in refractory infections. Reactive oxygen species (ROS)-related biocatalysis triggered by nanomaterials have demonstrated outstanding resistance-free advantages, while the therapeutic effectiveness is limited by the output and…

Adv Biochem Eng Biotechnol. 2026 Sep 11. doi: 10.1007/10_2026_355. Online ahead of print. ABSTRACT Plant triterpenoids, including tetracyclic and pentacyclic triterpene saponins, represent a large and structurally diverse class of natural products with broad pharmacological activities such as anti-inflammatory, antitumor, hepatoprotective, and immunomodulatory effects. These compounds are widely used in pharmacy and food industries. However,…

Bioresour Bioprocess. 2026 Sep 10;13(1):131. doi: 10.1186/s40643-026-01130-4. ABSTRACT Efficient use of reducing equivalents is critical for productive turnover in cytochrome P450 redox enzymes, yet improving activity without compromising substrate affinity remains challenging. Here, we engineered the second-sphere region of PbdA, a cytochrome P450 from Rhodococcus jostii RHA1 that catalyzes veratrate oxidation, and identified position 242…