Results 161 to 170 of about 109,183 (305)

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

Decoupling Intrinsic Molecular Efficacy From Platform Effects: An Interpretable Machine Learning Framework for Unbiased Perovskite Passivator Discovery

Advanced Science, EarlyView.
This study establishes an interpretable machine learning framework that disentangles the intrinsic molecular efficacy of passivators from experimental platform effects—enabling unbiased, high‐throughput discovery of effective perovskite surface modifiers.
Jing Zhang, Ziyuan Li, Shan Gao, Zhen Zhu, Jing Wang, Xiangmei Duan   +5 more
wiley   +1 more source

QSAR analysis of drugs using graph based degree based topological indices and regression models. [PDF]

Sci Rep
Mufti ZS, Kabeer A, Almehizia AA, Ganati GA.   +3 more
europepmc   +1 more source

MXenes: Bridging the Gap Between Advanced Materials and Sustainable Technologies in Energy and Environmental Applications

Advanced Electronic Materials, EarlyView.
MXenes, a family of two‐dimensional transition metal carbides and nitrides, exhibit exceptional physical and chemical properties tunable through surface functionalization. This review summarizes recent advances in MXene synthesis, property modulation, and composite fabrication.
Fatemeh Saeedi, Erfan Zare, Reza Ansari, Mojtaba Haghgoo, Saeid Sahmani   +4 more
wiley   +1 more source

Quantitative structure-property relationship modeling and ranking of necrotizing fasciitis drugs via degree-based topological indices. [PDF]

Front Chem
Joy Prisca A, Jaganathan B.
europepmc   +1 more source

Electric Field‐Induced Hole‐ and Electron‐Type Flat Bands in Twisted Double Bilayer Graphene

Advanced Electronic Materials, EarlyView.
The electronic structure of twisted double bilayer graphene is visualized using angle‐resolved photoemission spectroscopy with micrometer spatial resolution at twists of 3.1∘$^\circ$ and 6.0∘$^\circ$ as a function of gate voltage. Tunable hybridization effects and flat band formation occurs between valence and conduction band states due to a finite ...
Zhihao Jiang, Dongkyu Lee, Alfred J. H. Jones, Youngju Park, Paulina Majchrzak, Kimberly Hsieh, Chakradhar Sahoo, Thomas S. Nielsen, Kenji Watanabe, Takashi Taniguchi, Philip Hofmann, Yong P. Chen, Jeil Jung, Søren Ulstrup   +13 more
wiley   +1 more source

Computational analysis of metal organic framework and covalent organic framework using degree based topological indices with QSPR validation. [PDF]

Sci Rep
Tu Y, Yousaf S, Tariq S, Tawfiq FM, Aslam A, Tola KA.   +5 more
europepmc   +1 more source

Research Progress and Applications of Non‐Carrier‐Injection Electroluminescence

Advanced Electronic Materials, EarlyView.
Non‐carrier‐injection electroluminescence (NCI‐EL) uses AC fields and displacement currents to trigger light from internal charge reservoirs, enabling minimalist emitters with remotely coupled terminals. This review maps shared mechanisms across organics, GaN, quantum dots, and TMDCs, compares planar, interdigital, single‐terminal, and coaxial designs,
Wei Huang, Jianbi Le, Rong Chen, Zhixian Lin, Xiongtu Zhou, Yongai Zhang, Chaoxing Wu   +6 more
wiley   +1 more source

Investigating the Neighborhood Degree Based Topological Indices of Certain Isomeric Natural Polymers. [PDF]

ACS Omega
Asghar A, Rafaqat M.
europepmc   +1 more source