Results 41 to 50 of about 123 (119)

How Advanced Artificial Intelligence Technologies Shape Drug–Drug and Drug–Target Interaction Modeling

Advanced Science, EarlyView.
This review explores the convergence of artificial intelligence technologies in modeling drug–drug and drug–target interactions. By evaluating advanced feature engineering, architectural innovations, and learning paradigms reveals shared evolutionary trends and critical challenges, such as cold‐start settings and shortcut learning.
Xin Sun, Tong Wang
wiley   +1 more source

Tailored D‐π Conjugation Boosts Piezocatalytic CO2 Reduction in a Platinum(II)‐Acetylide Framework

Advanced Science, EarlyView.
The highly conjugated metalII‐acetylide framework demonstrates efficient ultrasound‐driven conversion of CO2 to CO. The piezoelectric field generated by ultrasound facilitates electron transfer from the tetraphenylene π‐column to the MII‐bis(acetylide) moiety, enabling CO2 activation. Compared to PdII‐ and NiII‐based analogues, the stronger d–π orbital
Mude Zhu, Yingtang Zhou, Kai Wang, Xiaoyun Fan, Yang Ding, Wai‐Yeung Wong, Linli Xu   +6 more
wiley   +1 more source

Large Temperature‐invariant Anomalous Nernst Effect in Non‐collinear Antiferromagnet Mn3Pt

Advanced Science, EarlyView.
Based on the noncollinear antiferromagnetic Mn3Pt thin films, the composition‐tunable Mn‐3d orbital states directly govern the Berry curvature. As a result, a giant and temperature‐invariant anomalous Nernst coefficient of 0.71 µV/K is achieved under Mn‐rich conditions.
Pengwei Gong, Xiaolin Zhang, Wei Zhu, Mingzhi Wang, Chang Pan, Aoqi Xu, Yandong Guo, Yuheng Li, Jiaxin Chen, Yanchang Zhou, Zhong Shi, Dingfu Shao, Liang Liu, Shiming Zhou, Yicheng Guan, Ruiqing Cheng, Xuepeng Qiu   +16 more
wiley   +1 more source

Adsorption of Forever Chemical Pollutants: The Physical Chemistry of PFAS Near Surfaces

Advanced Science, EarlyView.
Current adsorption‐based remediation techniques for removing per‐ and polyfluoroalkyl substances (PFAS) from water are limited by knowledge gaps on PFAS behavior near solid surfaces. This review provides a state of the art on theoretical and experimental aspects of PFAS adsorption.
Nada Ben Amor, Daniela Bauer, Benjamin Braconnier, Benoit Coasne   +3 more
wiley   +1 more source

Stem Cell Differentiation Disperses Transcriptional Clusters via a Conserved Surface‐Condensate Trajectory

Advanced Science, EarlyView.
Stem cell differentiation follows a conserved surface condensate trajectory: H3K27ac super enhancers nucleate large RNA polymerase II clusters that grow and unfold before transcriptional activity disperses them. This work reveals how biophysical forces at enhancer surfaces dynamically build and dismantle stem cell transcription hubs, reshaping cell ...
Tim Klingberg, Irina Wachter, Agnieszka Pancholi, Matthias Akyel, Yomna Gohar, Priya Kumar, Ana Miguel Fernandes, Yuzhi Bao, Alica Schmidt‐Heydt, Marcel Piepers, Alicia Günthel, Marcel Sobucki, Elisa Kämmer, Süheyla Eroğlu‐Kayıkçı, Stephan Allgeier, Sylvia Erhardt, Vasily Zaburdaev, Carmelo Ferrai, Lennart Hilbert   +18 more
wiley   +1 more source

De Novo Design of Membrane‐Targeting Antimicrobial Peptides Against Gram‐Negative Bacteria Using a Generative Artificial Intelligence Framework

Advanced Science, EarlyView.
Antimicrobial resistance caused by Gram‐negative bacteria remains difficult to overcome due to the protective outer membrane. To address this challenge, a multi‐condition constrained generative AI framework, GenMTAMP is proposed for de novo membrane‐targeting antimicrobial peptide design by integrating physicochemical and spatial structure descriptors.
Jingxiao Yu, Da‐Wen Sun, QingYi Wei, Yibing Zhang, Jidong Tang, Hongbin Pu   +5 more
wiley   +1 more source

ProSiteHunter: A Unified Framework for Sequence‐Based Prediction of Protein‐Nucleic Acid and Protein‐Protein Binding Sites

Advanced Science, EarlyView.
This study proposed a unified sequence‐based framework for protein binding site prediction, which adopted a tri‐track semantic multi‐source feature fusion strategy to effectively capture diverse macromolecular interaction sites and further improved the accuracy of antibody‐antigen interaction prediction.
Dongliang Hou, Qihang Zhen, Zexin Lv, Xinyue Cui, Suhui Wang, Minghua Hou, Zhan Zhou, Xiaogen Zhou, Guijun Zhang   +8 more
wiley   +1 more source

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

Advanced 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, Minying Low, Peng Xiu, Kresten Lindorff‐Larsen, Yong Wang   +4 more
wiley   +1 more source

Strain Tuning the Occupation of Candidate Topological Weyl States in W‐Doped MoTe2

Advanced Science, EarlyView.
The present study investigates strain‐induced modifications of the electronic structure in the Weyl semimetal Td${\rm T}_d$‐Mo0.91W0.09Te2${\mathrm{Mo}}_{0.91}{\mathrm{W}}_{0.09}{\mathrm{Te}}_{2}$ using hard X‐ray angle‐resolved photoemission spectroscopy.
Amon Lanz, Olena Tkach, Yaryna Lytvynenko, Florian Diekmann, Harshit Agarwal, Sofia Michaela Souliou, Mehdi Frachet, Michael Merz, Sergii V. Chernov, Andrei Gloskovskii, Volkmar Koller, Dmytro Kutnyakhov, Moritz Hoesch, Christoph Schlueter, Philipp Rüssmann, Yuriy Mokrousov, Matthieu Le Tacon, Kai Rossnagel, Jure Demsar, Gerd Schönhense, Hans‐Joachim Elmers, Olena Fedchenko   +21 more
wiley   +1 more source

A Phase‐Resolved Geometric Deep Learning Framework Maps Structural Determinants of Disease‐Associated Protein Aggregation and Guides Suppressor Design

Advanced Science, EarlyView.
SKALE 2.0 maps disease‐associated protein aggregation as a phase‐resolved structural process, linking mutation‐induced geometric perturbations to nucleation, elongation, and suppressor design. Across neurodegenerative proteins, the framework reveals cryptic aggregation vulnerabilities, separates phase‐concordant and phase‐switching mutations, and ...
Jia Shen Sio, Wei Xuan Wilson Loo, Yan Shan Loo, Wen Xin Tan, Hui Xuan Lim, Huitao Liu, Chen Seng Ng   +6 more
wiley   +1 more source