Results 241 to 250 of about 63,676 (305)

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

Efficient QM/MM Modeling of Enzymatic Reactions Combining PathCV with OPES. [PDF]

J Chem Theory Comput
Rivas-Fernández JP, Calvelo M, Sagiroglugil M, Liao Q, Rovira C.   +4 more
europepmc   +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

Separation of Time Scales in Weakly Interacting Diffusions. [PDF]

Arch Ration Mech Anal
Adams ZP, Engel M, Gvalani RS.
europepmc   +1 more source

PhosSight: A Unified Deep Learning Framework Boosting and Accelerating Phosphoproteome Identification to Enable Biological Discoveries

Advanced Science, EarlyView.
PhosSight is a unified deep‐learning framework for phosphoproteome identification, featured by a phosphorylation‐aware detectability predictor. It improves identification sensitivity in DDA through deep re‐localization and rescoring, accelerates DIA searches by detectability‐guided spectral library pruning, and expands phosphoproteome coverage to ...
Ben Wang, Zhiyuan Cheng, Chengying She, Hongwei Zhao, Jiahui Zhang, Lin Lv, Zhihao Yan, Hongwen Zhu, Lizhuang Liu, Yan Fu, Xinpei Yi   +10 more
wiley   +1 more source

Enhancing multi-component alloy composition prediction based on generative adversarial networks and proximal policy optimization. [PDF]

Sci Rep
Zhang SL, Bai SB, Shang WJ, Liu Q, Yu P.
europepmc   +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

An AI-driven fire risk forecasting framework for urban villages using IGWO-optimized LSTM with incremental learning. [PDF]

PLoS One
Tian J, Li H, Lv S.
europepmc   +1 more source

Intramolecular Interactions between Folded and Disordered Regions Shape Ubiquilin Structure and Function

Advanced Science, EarlyView.
Ubiquilin (UBQLN), like many other human proteins, contains both well‐folded and disordered regions. Here, we show that intramolecular interactions between disordered regions and folded domains modulate between open and closed topologies of UBQLN proteins, altering their structure and function.
Jessica K. Niblo, Nirbhik Acharya, Maxwell B. Watkins, Carlos A. Castañeda, Shahar Sukenik   +4 more
wiley   +1 more source