Results 221 to 230 of about 24,507 (314)

Discriminator‐Guided Inverse Folding for Multi‐Property Protein Design

open access: yesAdvanced Science, EarlyView.
Discriminator‐Guided Inverse Folding (DGIF) integrates multiple property predictors trained from single‐property datasets to guide protein sequence generation from a backbone structure. DGIF enables simultaneous improvement of thermostability and solubility without requiring multi‐property annotated datasets and generates designs that move toward the ...
Yuchuan Zheng   +7 more
wiley   +1 more source

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

open access: yesAdvanced Science, EarlyView.
This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi   +4 more
wiley   +1 more source

Reconstruction of Nickel Chalcogenide Induced Ruthenium Nanoparticles Embedding for Oxygen Evolution: Mechanism Switching Enables Enhanced Catalytic Activity

open access: yesAdvanced Science, EarlyView.
Ru nanoparticles supported nickel chalcogens (Ru/NiX, X = S, Se), which enable fast electrooxidation to form an adaptively Ru embedding structure, featured by the compressed Ru─O─Ni bridge bonds at the Ru/NiOOH interface. On the one hand, Ru nanoparticles have a high affinity for capturing the OH−, consequently increasing the *O radical coverage.
Yuewen Wu   +10 more
wiley   +1 more source

Interfacial Proton‐Relay Microenvironment Enables Self‐Driven Singlet Oxygen Generation under Neutral Conditions

open access: yesAdvanced Science, EarlyView.
An interfacial proton‐relay microenvironment at MoS2‐CuCl heterostructures enables selective O2 activation to 1O2 under neutral conditions. Electron‐deficient sulfur sites mediate proton transfer to Cu‐bound O2, accelerating *OOH hydrogenation while suppressing O─O bond cleavage, achieving stable, efficient pollutant removal.
Qiaoyu Gao   +9 more
wiley   +1 more source

Adaptive Coordination Engineering for Efficient and Robust H2 Release

open access: yesAdvanced Science, EarlyView.
β‐H elimination is a pivotal but challenging step in homogeneous formic acid dehydrogenation reactions due to strict hydride‐metal matching. By using a rationally designed Pd1Ag2 bimetallic system with adaptive Pd1‐Ag2/L2 coordination and formate bridges, it enables boosted formic acid dehydrogenation under ambient air (7.7 times higher than a Pd ...
Xiaolin Jiang   +8 more
wiley   +1 more source

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