Results 141 to 150 of about 56,896 (279)

A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design

open access: yesAdvanced Science, EarlyView.
MolDBG is a site‐aware, sequence‐only framework that unifies drug‐target affinity prediction, binding‐site identification, and affinity‐conditioned molecular generation for structured proteins. Guided by multi‐task binding‐site supervision, it aligns interaction‐critical residues before learning drug‐target representations and simultaneously infers ...
Gang Luo   +6 more
wiley   +1 more source

Thermodynamics and Kinetics in Host Design for Dendrite‐Free Zinc Metal Anodes

open access: yesAdvanced Science, EarlyView.
This review comprehensively summarizes recent advances in host design strategies for high‐performance zinc metal anodes, and deeply elucidates their thermodynamic and kinetic design principles from the perspective of surface modification, interface engineering, and spatial confinement.
Peng Xiao Sun   +9 more
wiley   +1 more source

Integrated O2 and H2 Gas Therapy via Microneedle‐Assisted Photocatalytic Water Splitting for Accelerating Diabetic Full‐Thickness Skin Wound Healing

open access: yesAdvanced Science, EarlyView.
A concept of integrated O2 and H2 gas therapy is achieved using a gas‐producing material. PMP nanoparticles, fabricated from platinum, MIL‐101(Fe)‐NH2, and phosphotungstic acid, are integrated into bilayer gelatin methacryloyl microneedles for transdermal delivery. These microneedles enable integrated O2 and H2 gas therapy and promote wound healing via
Zesheng Chen   +13 more
wiley   +1 more source

Synergistic Grain Boundary and Phonon Engineering Enables Ultrahigh Thermoelectric Performance in Mg3(Sb, Bi)2‐Based Materials

open access: yesAdvanced Science, EarlyView.
Ta encapsulated melting and Cu doping synergistically engineer grain boundaries and phonon scattering in Mg3(Sb,Bi)2, enabling single‐crystal‐like carrier transport and high thermoelectric performance. ABSTRACT Thermoelectric Mg3(Sb, Bi)2 has emerged as a rising star in virtue of its promising thermoelectric performance and abundant constituent ...
Jingdan Lei   +10 more
wiley   +1 more source

DyProL: Dynamic Ensemble Representation Learning for Protein–Nucleic Acid Binding Site Prediction

open access: yesAdvanced Science, EarlyView.
Protein function is represented as a dynamic conformational ensemble rather than a single static structure. A multi‐conformation geometric attention framework aligns, clusters, and learns representative states to capture residue‐ and ensemble‐level signals. Integrating structural dynamics improves interpretable protein‐NA binding prediction and reveals
Pengpai Li   +3 more
wiley   +1 more source

Co‐Ligand‐Induced Electronic Modulation Controls Substrate Adsorption and Selectivity in Biomass Electrooxidation

open access: yesAdvanced Science, EarlyView.
A molecular design strategy is reported that introduces distinct anionic co‐ligands into Cu‐based catalysts to modulate the electronic density of the metal center and, consequently, its interaction with both OHads and HMF. The work establishes co‐ligand engineering as an effective strategy for precise interfacial adsorption control in electrocatalysis,
Chen Gao   +6 more
wiley   +1 more source

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