In this work, the effects of thiolate ligands (-SR, e.g., chain length and functional moiety) on the accessibility and catalytic activity of thiolate-protected gold nanoclusters (e.g., Au (SR) ) for 4-nitrophenol hydrogenation is reported. The data suggest that Au (SR) bearing a shorter alkyl chain shows a better accessibility to the substrates (shown by shorter induction time, t ) and a higher catalytic activity (shown by higher apparent reaction rate constant, k ). The functional moiety of the ligands is another determinant factor, which clearly suggests that ligand engineering of Au (SR) would be an efficient platform for fine-tuning its catalytic properties.
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http://dx.doi.org/10.1002/chem.201603247 | DOI Listing |
Nat Commun
January 2025
Center for Bioinformatics and Quantitative Biology, Richard and Loan Hill Department of Biomedical Engineering, The University of Illinois Chicago, 851 South Morgan Street, Chicago, IL, 60607, USA.
The bottleneck in enhanced sampling lies in finding collective variables that effectively accelerate protein conformational changes; true reaction coordinates that accurately predict the committor are the well-recognized optimal choice. However, identifying them requires unbiased natural reactive trajectories, which, paradoxically, require effective enhanced sampling. Using the generalized work functional method, we uncover that true reaction coordinates control both conformational changes and energy relaxation, enabling us to compute them from energy relaxation simulations.
View Article and Find Full Text PDFChem Asian J
January 2025
China Three Gorges University, Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion Materials, College of Materials and Chemical Engineering, China Three Gorges University, CHINA.
The Keggin clusters are one kind of the most representative molecular structures in the field of metal-oxo clusters. Although the different types of Keggin clusters with various components were reported, the research about γ-Keggin isomer remains less developed. This is ascribed to the difficulty in obtaining the stable pure γ-Keggin cluster for the structural isomerization.
View Article and Find Full Text PDFExpert Rev Proteomics
January 2025
Biological and Environmental Science & Engineering (BESE), King Abdullah University of Science and Technology (KAUST), Saudi Arabia.
Introduction: The DeepMind's AlphaFold (AF) has revolutionized biomedical research by providing both experts and non-experts with an invaluable tool for predicting protein structures. However, while AF is highly effective for predicting structures of rigid and globular proteins, it is not able to fully capture the dynamics, conformational variability, and interactions of proteins with ligands and other biomacromolecules.
Areas Covered: In this review, we present a comprehensive overview of the latest advancements in 3D model predictions for biomacromolecules using AF.
Angew Chem Int Ed Engl
January 2025
Shandong university, School of Chemistry and Chemical Engineering, No 27, Shandananlu,, 250100, Jinan, CHINA.
The regulation of artificial interphase for advanced Zn anode is an effective solution to achieve superior electrochemical performance for aqueous batteries. However, the deployment of atomically precise architectures and ligand engineering to achieve functionalization-oriented regulatory screening is lacking, which is hindered by higher requirements for synthetic chemistry and structural chemistry. Herein, we have first performed ligand engineering which selected zinc ion trapping ligands (-CH3) based on the coordination effect, and zinc substrate binding ligands (-N=N-xC6H5) based on the electrostatic interaction.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Sichuan University, State Key Laboratory of Biotherapy, CHINA.
Herein we report a cobalt-catalyzed hydroglycosylation of terminal alkynes, employing bench-stable ortho-iodobiphenyl (oIB) substituted sulfides as glycosyl donors. This reaction occurs with high stereo- and regioselectivity to afford E-configured vinyl α-C-glycosides, a class of compounds nontrivial to access by previous methods. The use of a bis(oxazoline) ligand with bulky side chains is critical for the high selectivities observed.
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