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…

Spectrochim Acta A Mol Biomol Spectrosc. 2026 Aug 18;365:128620. doi: 10.1016/j.saa.2026.128620. Online ahead of print. ABSTRACT Real-time monitoring of the in situ release kinetics of nano-drug delivery systems (DDS) is crucial for enhancing the precision of cancer chemotherapy and reducing systemic toxicity. In this study, an integrated surface-enhanced Raman scattering (SERS) traceable platform (TNTs-Ag-MPBA-DOX) based…

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…

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,…

J Phys Chem B. 2026 Sep 10;130(36):9045-9057. doi: 10.1021/acs.jpcb.6c01533. ABSTRACT Fumarate-adding enzymes (FAE) are a subset of the glycyl radical enzyme superfamily involved in anaerobic hydrocarbon degradation. Benzylsuccinate synthase (BSS) catalyzes the enantiospecific formation of (R)-benzylsuccinate from toluene and fumarate, initiating anaerobic toluene degradation. In this paper, we present the first microkinetic analysis of the…