Results 131 to 140 of about 18,914 (252)

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

Advanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

Multiscale Architecture and Mechanics of the Cell Nucleus: Implications for Disease, Bioengineering and Nanomedicine

Advanced Science, EarlyView.
Nuclear mechanical properties are inherently scale‐dependent, arising from a hierarchical architecture that spans DNA, chromatin, the nuclear envelope, and condensates. Experimental techniques and theoretical models are integrated into a cohesive multiscale framework linking nanoscale structural features to organelle‐level mechanical behavior.
Xinran Liu, Xin Chen, Qingyang Zhao, Weikang Tan, Lingrui Zhu, Kin Liao, Vincent Chan, Nicolae Goga, Winfred O. Larkotey, Yang Li, Yinghui Shi, Wenya Shu, Lin Wang, Weiqing Wang, Tian Jian Lu, Yulong Han   +15 more
wiley   +1 more source

Shear‐Induced Emergence of Aromatic Superlow‐Friction Interfaces in Amorphous Carbon: Triggering Chemical Impurities and Atomic‐Scale Mechanisms

Advanced Science, EarlyView.
High‐throughput quantum‐mechanical simulations reveal that amorphous carbon undergoes shear‐driven structural transformation into aromatic, graphene‐like interfaces. This mechanochemical process is governed by dopant chemistry: dopants with valency less than four promote the emergence of superlow‐friction amorphous graphene, whereas tetra‐valent ...
Takuya Kuwahara, Koki Horiguchi, Leonhard Mayrhofer, Gianpietro Moras, Michael Moseler   +4 more
wiley   +1 more source

Dipole‐Manipulated Built‐In Electric Field Enables Ultrafast Charge Separation in Perylene Diimide Polymers for Photoelectrochemical Water Splitting

Advanced Science, EarlyView.
Molecular dipole engineering in dendritic perylene diimide polymers through nitrogen‐rich heterocyclic linkers amplifies the built‐in electric field, enabling sub‐picosecond charge separation and efficient multi‐electron accumulation. This structure–dynamics–performance relationship establishes a versatile design strategy for high‐performance organic ...
Ying‐Xin Qiao, Zicong Situ, Yi‐Jing Chen, Shuo‐Xiang Liu, Jing‐Lan Zhang, Xingqing Li, Luo‐Han Xie, Si‐Hang Xie, Qing‐Xiao Tong, Andong Xia, Zhuoran Kuang, Jing‐Xin Jian   +11 more
wiley   +1 more source

An Integrated DNA Nanoprobe for Intranuclear Imaging and in Situ Profiling of OGG1 Activity

Advanced Science, EarlyView.
The TP‐SA nanoprobe, integrating an AS1411 aptamer for nuclear delivery and a FRET array for signal amplification, enables real‐time tracking of nuclear OGG1 activity. It reveals cell‐line‐specific basal OGG1 levels and shows clinical promise using pneumonia patients’ lavage fluid.
Mingzhu Zhao, Xuemei Sun, He Li, Bangming Wang, Mengting Pan, Zhen Ma, Rong‐Mei Kong, Weiheng Kong, Yan Zhao, Fengli Qu   +9 more
wiley   +1 more source

Machine Learning‐Driven Prediction of Microplastic Aging Processes and Environmental Risk Assessment Across Multi‐Media Systems

Advanced Science, EarlyView.
This perspective proposes a cohesive machine learning strategy to decode microplastic aging. It advocates for Federated Learning to dismantle global data silos and introduces the TRACE framework (TRansport, Aging, Corona, Ecotoxicity). By integrating physics‐informed modeling with causal discovery, this approach bridges the laboratory‐field gap to ...
Yaping Lyu, Xinran Qiu, Xing Li, Tianhuan Yang, Xuetao Guo, Hao Qiu, Peng Zhang   +6 more
wiley   +1 more source

In Situ Confinement of 0D Halometallates Within Deep Eutectic Solvents: From Systematic Screening to Metal‐Tunable Luminescence for Anti‐Counterfeiting Eutectogels

Advanced Science, EarlyView.
We report photostable, photoluminescent deep eutectic solvents (DESs) powered by in situ‐formed zero‐dimensional (0D) halometallates. Stabilized by microenvironment‐controlling hydrogen bond acceptor (HBA) and donor (HBD) networks, these DESs exhibit vibrant, metal ion‐tunable emission (PLQY = 60.2%).
Jeesu Moon, Minkyu Jung, Woojin Jung, Jaeyune Ryu, Jae‐Seung Lee   +4 more
wiley   +1 more source

Intrinsically Mitochondria‐Targeting Nanozyme via Coordination‐Assembly of Natural Quercetin for Cascade Antioxidant Therapy of Cerebral Ischemia‐Reperfusion Injury

Advanced Science, EarlyView.
This study uncovers that quercetin naturally targets mitochondria. By coordinating quercetin with Fe3+, we engineer an ultrasmall cascade nanozyme (MCN) with superoxide dismutase‐catalase activities. MCN crosses the damaged blood–brain barrier, scavenges mitochondrial ROS, prevents mitochondrial DNA leakage, and blocks the cGAS‐STING pathway, thereby ...
Wenxuan Zheng, Zhicheng Wang, Xin Zhou, Shuya Wang, Xiaojing Shi, Tingli Xiong, Ruishi Li, Yuting Lin, Zhen Chen, Jiawen Wei, Fei Li, Jinwen Ge, Kelong Ai, Chong Liu, Guiming Deng   +14 more
wiley   +1 more source

Conformational Snapshots of CydDC in a Native Lipid Bilayer Coupling Heme Transport to Antibiotic Resistance

Advanced Science, EarlyView.
Phylogenetic and biochemical analyses of the heme transporter CydDC reveal its functional conservation throughout bacterial evolution and demonstrate its unique asymmetric allosteric mechanism. Furthermore, impairment of CydDC function directly affects bacterial antibiotic resistance and likely compromises antibiotic efficacy through drug efflux.
Lili Yang, Changbin Zhang, Mengyuan Lyu, Yongbo Luo, Jierou Zhang, Yujiao Chen, Lintao Luo, Wen Qiao, Xiangyangpeng Li, Yu Zhou, Zhongling Wei, Yuling Xiao, Qian Niu, Juan Zhou, Guanglin He, Binwu Ying, Zhaoming Su, Hao Chen, Xiaodi Tang, Haohao Dong   +19 more
wiley   +1 more source

One‐Step Preparation of Lanthanide‐Doped Polyurea Multicolor Microspheres for Versatile Fluorescent Applications

Advanced Science, EarlyView.
Lanthanide‐doped polyurea microspheres are prepared via a facile one‐step precipitation polymerization. They exhibit strong hydrogen‐bonding and coordination interactions with excellent properties, including multicolor emission, high quantum yield (75.3%), remarkable stability, redispersibility, and biocompatibility.
Guiyu Zhang, Xiaoxia Yu, Xinhui Wang, Xiang Zheng Kong, Xiangling Gu, Jitao Liu, Shusheng Li, Xiaoli Zhu, Lianbao Cao, Xubao Jiang   +9 more
wiley   +1 more source