Results 161 to 170 of about 119,327 (256)

Virtual screening and cellular validation of dolutegravir as a BRD9 inhibitor for attenuating pyroptosis in peritoneal mesothelial cells. [PDF]

Ren Fail
Gai J, Xing X, Gong C, Teng Y, Chen S, Yang M, Lou W.   +6 more
europepmc   +1 more source

Physics‐Embedded Neural Network: A Novel Approach to Design Polymeric Materials

Advanced Science, EarlyView.
Traditional black‐box models for polymer mechanics rely solely on data and lack physical interpretability. This work presents a physics‐embedded neural network (PENN) that integrates constitutive equations into machine learning. The approach ensures reliable stress predictions, provides interpretable parameters, and enables performance‐driven, inverse ...
Siqi Zhan, Hengheng Zhao, Haotian Wang, Zhanjie Liu, Qian Li, Weifeng Zhang, Qingsong Zhao, Liqun Zhang, Jun Liu   +8 more
wiley   +1 more source

Virtual Screening and MD Simulation-Driven Discovery of USP7 Inhibitors BML-284. [PDF]

ACS Omega
Liu T, Yan W, Hu X, Qu J, Liu J, Wang Q, Yin H, Li Z.   +7 more
europepmc   +1 more source

Isosteric Substitution Enables Rational Design of Two‐Dimensional Energetic Crystals

Advanced Science, EarlyView.
Isosteric substitution transforms a classical nitro–amine motif into two‐dimensional aminofurazans with performance beyond TATB. ABSTRACT Two‐dimensional (2D) energetic crystals dissipate mechanical insult via interlayer slip, yet their molecular design space remains narrow.
Linyuan Wen, Wentong Tu, Tao Yu, Chao Chen, Zhixiang Zhang, Zhixiang Xie, Yingzhe Liu   +6 more
wiley   +1 more source

GNN-MA: Soft Molecular Alignment with Cross-Graph Attention for Ligand-Based Virtual Screening. [PDF]

Molecules
Liu K, Wei D, Shi R, Zhou Z.
europepmc   +1 more source

Crystal Facet‐Polysaccharide Matching in CFS‐P Nanocrystals Drives Fungal Uptake, Vacuole Destruction, and Selective Antifungal Activity

Advanced Science, EarlyView.
Facet‐engineered PVP‐capped CuFeSe2 nanocrystals exhibit potent, selective antifungal activity by strongly binding cell‐wall mannan, enabling vacuolar entry and organelle disruption. High‐index facets show superior mannan affinity, validated by theoretical calculations and experiments. CFS‐P induces vacuolar cavitation, mitochondrial abnormalities, and
Zhaohui Wang, Xiaojin Deng, Xujuan Huang, Yuhang Pan, Yao Qin, Lu Zhang, Le Xu, Tianyi Qin, Deteng Zhang, Yi Ma, Yalong Wang   +10 more
wiley   +1 more source

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

GPU-Accelerated Virtual Screening and Molecular Dynamics Simulations for Identification of Novel DPP‑4 Inhibitors. [PDF]

ACS Omega
Vasquez-Martínez N, Trapala J, Álvarez-Añorve LI, Lizárraga-Valadez RA, González-Andrade M, Sosa-Peinado A.   +5 more
europepmc   +1 more source

A Computational Strategy for Identifying Self‐Assembling Food‐Derived Molecules for Antiparasitic Nanotherapy

Advanced Science, EarlyView.
An integrated computational screening strategy identified ursolic acid (UA) and 18β‐glycyrrhetinic acid (18βGA) as a self‐assembling food‐derived molecular pair. The resulting carrier‐free nanoparticles (UA‐18βGA) showed synergistic antiparasitic activity, reduced combined toxicity, and host‐protective anti‐inflammatory effects in zebrafish and murine ...
Shenye Qu, Ting Wang, Jietao Liu, Jiacheng Qin, Bin Yang, Yihang Liu, Pengfei Li, Gaoxue Wang, Fei Ling   +8 more
wiley   +1 more source

Unlocking the application potential of AlphaFold3-like approaches in virtual screening. [PDF]

Chem Sci
Shen C, Zhang X, Gu S, Zhang O, Wang Q, Du G, Zhao Y, Jiang L, Pan P, Kang Y, Zhao Q, Hsieh CY, Hou T.   +12 more
europepmc   +1 more source