Results 121 to 130 of about 5,903,465 (247)

DynamicDTA: Drug-Target Binding Affinity Prediction Using Dynamic Descriptors and Graph Representation

Interdisciplinary Sciences: Computational Life Sciences
Accepted for publication at Interdisciplinary Sciences: Computational Life Sciences ...
Dan Luo, Jinyu Zhou, Le Xu, Sisi Yuan, Xuan Lin   +4 more
openaire   +4 more sources

Conformational Switching of Proteins on Material Surfaces Enabled by Peptide‐Oriented Adsorption

Advanced Functional Materials, EarlyView.
Responsive biointerfaces could be achieved using conformationally responsive proteins; however, their interconversion can be lost upon surface adsorption. Herein, we demonstrate that the incorporation a Au binding peptide into calmodulin allows for binding control on Au wherein the protein retains conformational switching. This capability was confirmed
Sakthirupini Ramamurthy, Kyle B. Meerbott, Lorenzo Travaglini, Garima S. Dobhal, Artur Sawicki, Marc R. Knecht, Tiffany R. Walsh, Dominic J. Glover   +7 more
wiley   +1 more source

Development and Characterization of CD44-Targeted X-Aptamers with Enhanced Binding Affinity for Cancer Therapeutics

Bioengineering
CD44, a pivotal cell surface molecule, plays a crucial role in many cellular functions, including cell-cell interactions, adhesion, and migration. It serves as a receptor for hyaluronic acid and is involved in lymphocyte activation, recirculation, homing,
Hongyu Wang, Weiguo He, Miguel-Angel Elizondo-Riojas, Xiaobo Zhou, Tae Jin Lee, David G. Gorenstein   +5 more
doaj   +1 more source

Decoupling the Size and Loading Effects in Silver Nanoparticles for Efficient Paired Carbon Dioxide and Formaldehyde Electrolysis

Advanced Functional Materials, EarlyView.
We investigate size‐dependent CO selectivity on Ag nanoparticles, where optimized Ag loading achieves nearly 100% Faradaic Efficiency for CO at −100 mA·cm−2. In situ SERS and XPS reveal the crucial role of optimized loading in catalytic performance. The Ag/C catalyst further exhibits bifunctional activity, enabling efficient electrolysis of CO2 and ...
Venkata S. R. K. Tandava, Clara Große, Debabrata Bagchi, Zhenye Zhu, Suptish Ghosh, J. Niklas Hausmann, Carsten Walter, Rosario Suarez Anzorena, Catalina Elena Jimenez, Yasmin Lucero Cobos‐Becerra, Jack C. Q. Fletcher, Tobias Sontheimer, Michael Schwarze, Holger Dau, Matthias Driess, Marcus Bär, Prashanth W. Menezes   +16 more
wiley   +1 more source

Drug-target binding affinity prediction using message passing neural network and self supervised learning. [PDF]

BMC Genomics, 2023
Xia L, Xu L, Pan S, Niu D, Zhang B, Li Z.   +5 more
europepmc   +1 more source

Covalent Functionalization of 2D Semiconductors: A Roadmap to Advanced Electronic Devices

Advanced Functional Materials, EarlyView.
This Review presents recent advances in the covalent functionalization strategies for two‐dimensional semiconductors and their implementation in modern technologies. Layered materials are modified through diverse molecular chemistries (e.g., thiols, diazonium salts, alkyl halides, and electron‐deficient species) to tailor their surface properties ...
Ramiro Quirós‐Ovies, Bin Han, Paolo Samorì   +2 more
wiley   +1 more source

ArkDTA: attention regularization guided by non-covalent interactions for explainable drug-target binding affinity prediction. [PDF]

Bioinformatics, 2023
Gim M, Choe J, Baek S, Park J, Lee C, Ju M, Lee S, Kang J.   +7 more
europepmc   +1 more source

A Magneto‐Mechanically Activated Nerve Guidance Conduit Promotes Peripheral Nerve Regeneration via TIMP1‐Mediated Membrane Tension Transfer

Advanced Functional Materials, EarlyView.
This study presents a magneto‐mechanical strategy that incorporates FP@MSCs into an aligned PCL/GelMA nerve guidance conduit. Magnetic stimulation increases membrane tension in FP@MSCs, triggering cytoskeletal remodeling, Schwann cell‐like differentiation, and TIMP1 secretion. TIMP1 activates ITGB1/CD63–FAK signaling in NE‐4C cells, increasing membrane
Xinyu Zhu, Yumin Wu, Xiang Gao, Tianlu Wang, Wanting Jia, Xueying Mei, Huanzhong Ji, Zongxi Wu, Yujie Liang, Xiang Li, Kan Li, Jingyuan Li, Guangsen Zheng, Guiqing Liao, Siyong Gao   +14 more
wiley   +1 more source

Drug-target affinity prediction method based on consistent expression of heterogeneous data

, 2022
The first step in drug discovery is finding drug molecule moieties with medicinal activity against specific targets. Therefore, it is crucial to investigate the interaction between drug-target proteins and small chemical molecules.
Liu, Boyuan
core  

Binding Affinity Prediction for Pancreatic Ductal Adenocarcinoma Using Drug-Target Descriptors and Artificial Intelligence

IEEE Access
Pancreatic ductal adenocarcinoma (PDAC) is the most common and aggressive form of pancreatic cancer, accounting for 90% of all pancreatic malignancies.
Pragya, A. Amalin Prince, Jac Fredo Agastinose Ronickom   +2 more
doaj   +1 more source