Results 241 to 250 of about 804,935 (306)

Design of Single‐Atom Catalysts Anchored in N‐Doped Biphenylene Using Symbolic Regression for Electrocatalytic Nitrate Reduction to Ammonia

open access: yesAdvanced Science, EarlyView.
A high‐throughput in silico calculations for NO3RR based on transition metal doped and nitrogen decorated biphenylene network are performed. A symbolic regression is designed to capture the hidden descriptors of NO3RR for hyper dimensional system entailing large geometric variability.
Zheng Shu   +9 more
wiley   +1 more source

DualPG‐DTA: A Large Language Model‐Powered Graph Neural Network Framework for Enhanced Drug‐Target Affinity Prediction and Discovery of Novel CDK9 Inhibitors Exhibiting in Vivo Anti‐Leukemia Activity

open access: yesAdvanced Science, EarlyView.
This study introduces DualPG‐DTA, a framework integrating two pre‐trained models to generate molecular and protein representations. It constructs dual graphs processed by specialized neural networks with dynamic attention for feature fusion, achieving superior benchmark performance.
Yihao Chen   +7 more
wiley   +1 more source

Transient Antiskyrmion‐Mediated Topological Transitions in Isotropic Magnets

open access: yesAdvanced Science, EarlyView.
A transient antiskyrmion‐mediated pathway that drives repeated stripe‐to‐skyrmion transitions is revealed, producing a net increase in topological charge in isotropic Dzyaloshinskii–Moriya interaction films. Experiments and simulations identify the antiskyrmion as a metastable excitation, enabling stochastic bitstream generation for probabilistic ...
Bingqian Dai   +18 more
wiley   +1 more source

Quantifying Additive Manufacturing Vapor Plumes Using Laser‐Induced Breakdown Spectroscopy, Synchrotron X‐Ray Radiography and Simulations

open access: yesAdvanced Science, EarlyView.
This study presents a novel in situ laser‐induced breakdown spectroscopy system for monitoring metal vapors produced by the intense laser‐metal interactions in laser powder bed fusion additive manufacturing and laser welding. The insights from this new technique reveal changes in alloy compositions and provide the first in situ validation of multi ...
Anna C. M. Getley   +8 more
wiley   +1 more source

Meta-Analysis and Topological Perturbation in Interactomic Network for Antiopioid Addiction Drug Repurposing. [PDF]

open access: yesJ Chem Inf Model
Zhang C   +7 more
europepmc   +1 more source

DNA Nanostructure‐Templated Multivalency Enables Broad‐Spectrum Virus Inhibition

open access: yesAdvanced Science, EarlyView.
A honeycomb‐shaped DNA nanostructure is introduced that organizes nanobodies or aptamers into trimeric clusters mirroring the native hemagglutinin arrangement on influenza viruses. This geometry‐matched multivalency enhances binding avidity by up to 1000‐fold, resulting in robust, broad‐spectrum viral neutralization and a 30–55% improvement in host ...
Saurabh Umrao   +8 more
wiley   +1 more source

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