Results 101 to 110 of about 3,934,989 (303)

An electron-density point-cloud framework for robust protein-ligand interaction prediction

Nature Communications
Accurate protein-ligand affinity prediction typically depends on precise 3D coordinates, limiting robustness when structures are low-resolution or predicted.
Yujian Liu, Yutong Wang, Qingquan Wang, Meitang Peng, Yuan Chen, Yuechuan Lin, Dongxu Shen, Xiaoli Liu, Shidang Xu, Bin Liu   +9 more
doaj   +1 more source

Mechanisms of Starch-Polyphenol Interactions, Structural Characterization, and Their Impact on Functional Properties: A review

Shipin gongye ke-ji
Starch, the primary source of carbohydrates in food, plays a crucial role in nutrition and health owing to its digestive properties and functional regulation and has been a subject of extensive research. Recently, researchers have non-covalently combined
Yanchi WANG, Weiyi WANG, Li LIU, Linghao MENG, Yuan MENG, Hanyue GUAN, Ning XU, Ning XIA   +7 more
doaj   +1 more source

A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II

Biomolecules, 2020
Fragment screening is a powerful tool to identify and characterize binding pockets in proteins. We herein present the results of a proof-of-concept screening campaign of a versatile 96-entry fragment library from our laboratory against the drug target ...
Steffen Glöckner, Andreas Heine, Gerhard Klebe   +2 more
doaj   +1 more source

Chronobiology of Cancer: How Aging Fuels Oncogenesis at the Molecular Level

Aging and Cancer, EarlyView.
This graphical abstract illustrates the key biological pathways linking aging with cancer development and progression. In the upper left, cumulative exposure to ultraviolet radiation, toxins, and reactive oxygen species (ROS) causes DNA damage and genomic instability, whereas age‐related decline in repair mechanisms, such as ATM/ATR, BER, and NER ...
Anu Singh, Aroonima Misra, Sufian Zaheer
wiley   +1 more source

Comparison of Non-Covalent and Covalent Interactions between Lactoferrin and Chlorogenic Acid

Foods
Adding polyphenols to improve the absorption of functional proteins has become a hot topic. Chlorogenic acid is a natural plant polyphenol with anti-inflammatory, antioxidant, and anticancer properties. Bovine lactoferrin is known for its immunomodulatory, anticancer, antibacterial, and iron-chelating properties.
Zekun Li, Majida Al-Wraikat, Changchun Hao, Yongfeng Liu   +3 more
openaire   +3 more sources

‐Cage⋅⋅⋅π Bond: A Non‐covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications

, 2020
El títol de la versió preprint no coincideix amb el de la versió publicada: 'Nido-cage⋅⋅⋅π Bond: A New Non-Covalent Interaction'Exploration and comprehension of new chemical bonding is one of the central tasks in chemistry.
Tu, Deshuang, Poater i Teixidor, Jordi, Deshuang Tu, Miquel Solà, Solà i Puig, Miquel, Hong Yan, Jordi Poater, Yan, Hong   +7 more
core   +1 more source

Mechanochemical Synthesis and Characterization of Nanostructured ErB4 and NdB4 Rare‐Earth Tetraborides

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur, Faruk Kaya, Bora Derin, Mustafa Lütfi Öveçoğlu, Ju Li, Duygu Ağaoğulları   +5 more
wiley   +1 more source

3D‐Printed Titanium Gyroid Scaffold Structure Integrated With Tough Hybrid Materials for Cartilage Replacement

Advanced Engineering Materials, EarlyView.
This study proposes a potential device design for joint cartilage replacement. Silica‐polytetrahydrofuran (SiO2‐PolyTHF) hybrids with customizable mechanical properties were developed to mimic the characteristics of a natural meniscus. These were synthesized through a two‐pot sol–gel hybrid process.
Yu‐Chien Lin, Gloria R. Young, Francesca Tallia, Reece N. Oosterbeek, Shaaz Ghouse, Edward Spiers, Nupur Kohli, Tom Briggs, Marc Masen, Siwei Li, Ren‐Jei Chung, Jonathan R. T. Jeffers, Julian R. Jones   +12 more
wiley   +1 more source

Intermolecular Covalent Interactions

, 2021
This thesis reports detailed quantum chemical investigations on the nature and strength of intermolecular interactions in DmZ•••A– complexes, mediated via atoms Z of groups 15–17 in the periodic table, based on quantitative Kohn-Sham molecular orbital theory.
openaire   +1 more source

Discovery of Covalent Ligands with AlphaFold3 [PDF]

Covalent inhibitors are a prominent modality for research and therapeutic tools. However, a scarcity of computational methods for their discovery slows progress in this field.
Lin, David Yin-wei, Shamir, Yoav, London, Nir, Rogel, Adi, Gabizon, Ronen, Andreotti, Amy   +5 more
core