A highly sensitive new 1H-detected 3D solid-state NMR method is described for characterizing 1H-1H spin exchange in nanocrystalline samples of 15N- and 2H-enriched protein. Long-range contacts are observed in human ubiquitin. The method is also used to show that numerous NOEs between backbone amides and crystal water protons can be observed.
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http://dx.doi.org/10.1021/ja037559u | DOI Listing |
Misfolding and aggregation of proteins into amyloidogenic assemblies are key features of several metabolic and neurodegenerative diseases. Human insulin has long been known to form amyloid fibrils under various conditions, which affects its bioavailability and function. Clinically, insulin aggregation at recurrent injection sites poses a challenge for diabetic patients who rely on insulin therapy.
View Article and Find Full Text PDFACS Omega
January 2025
Science Division, New York University Abu Dhabi, P.O. Box 129188, Abu Dhabi, United Arab Emirates.
Determining the structure of sitagliptin is crucial for ensuring its effectiveness and safety as a DPP-4 inhibitor used to treat type 2 diabetes. Accurate structure determination is vital for both drug development and maintaining quality control in manufacturing. This study integrates the advanced techniques of solid-state nuclear magnetic resonance (NMR) spectroscopy, three-dimensional (3D) electron diffraction, and density functional theory (DFT) calculations to investigate the structural intricacies of sitagliptin.
View Article and Find Full Text PDFInorg Chem
January 2025
Inner Mongolia Engineering Research Centre of Lithium-Sulfur Battery Energy Storage, Inner Mongolia Key Laboratory of Solid State Chemistry for Battery, College of Chemistry and Materials Science, Inner Mongolia Minzu University, Tongliao 028000, People's Republic of China.
In the era of global warming, the conversion of carbon dioxide into high-value products has become a widely scrutinized emerging mitigation strategy. Metalation of bpy-containing MOF-253 led to the synthesis of MOF-253-0.5Ag, which acts as an efficient catalyst for the carbonylative cyclization of CO with alkyne molecules (such as propynyl alcohols and propynyl amines) at room temperature and ambient CO pressure, yielding the corresponding α-alkyl cyclic carbonates and oxazolidinones, thus endowing the catalytic system with bifunctional characteristics.
View Article and Find Full Text PDFMolecules
January 2025
Instituto Andaluz de Ciencias de la Tierra (IACT-CSIC), Consejo Superior de Investigaciones Científicas, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain.
Many properties of 2,4-dichlorophenoxyacetic acid (2,4-D) depend on its molecular environment, such as whether it is an isolated molecule, a dimer, or in a crystalline state. The molecular geometry, conformational analysis, and vibrational spectrum of 2,4-D were theoretically calculated using Density Functional Theory (DFT) methods. A new slightly more stable conformer was found, which is different to those previously reported.
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January 2025
Department of Chemistry and Biochemistry, State University of New York Brockport, Brockport, NY 14420, USA.
Non-ionic surfactants are an important solvent in the field of green chemistry with tremendous application potential. Understanding their phase properties in bulk or in confined environments is of high commercial value. In recent years, the combination of molecular dynamics (MD) simulations with multinuclear solid-state NMR spectroscopy and calorimetric techniques has evolved into the most powerful tool for their investigation.
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