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Target Discovery Driven by Chemical Biology and Computational Biology.
Chem Rec
January 2025
Institute of Radiation Medicine, Peking Union Medical College & Chinese Academy of Medical Sciences, Tianjin, 300192, China.
Target identification is crucial for drug screening and development because it can reveal the mechanism of drug action and ensure the reliability and accuracy of the results. Chemical biology, an interdisciplinary field combining chemistry and biology, can assist in this process by studying the interactions between active molecular compounds and proteins and their physiological effects. It can also help predict potential drug targets or candidates, develop new biomarker assays and diagnostic reagents, and evaluate the selectivity and range of active compounds to reduce the risk of off-target effects.
View Article and Find Full Text PDFIn Situ Spectroscopic Probing of the Hydroxylamine Pathway of Electrocatalytic Nitrate Reduction on Iron-Oxy-Hydroxide.
Small
January 2025
Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, Delhi, 110016, India.
Crystalline γ-FeO(OH) dominantly possessing ─OH terminals (𝛾-FeO(OH)), polycrystalline γ-FeO(OH) containing multiple ─O, ─OH, and Fe terminals (𝛾-FeO(OH)), and α-FeO majorly containing ─O surface terminals are used as electrocatalysts to study the effect of surface terminals on electrocatalytic nitrate reduction reaction (eNORR) selectivity and stabilization of reaction intermediates. Brunauer-Emmett-Teller analysis and electrochemically determined surface area suggest a high active surface area of 117.79 m g (ECSA: 0.
View Article and Find Full Text PDFRoles of acyl carrier proteins in ladderane fatty acid producing-organisms.
Biochim Biophys Acta Gen Subj
January 2025
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Jahnstrasse 29, D-69120 Heidelberg, Germany. Electronic address:
Ladderanes are highly strained hydrocarbons consisting of two or more linearly concatenated cyclobutane rings. Strikingly, ladderane moieties are part of unique fatty acids and fatty alcohols that are exclusively found in the membrane lipids of anaerobic ammonium-oxidizing (anammox) bacteria. These bacteria express a distinctive gene cluster (cluster I) that has been suggested to be responsible for ladderane fatty acid (FA) biosynthesis in addition to a cluster likely involved in canonical FA biosynthesis (cluster III).
View Article and Find Full Text PDFSelective Hydrogen Isotope Exchange Catalysed by Simple Alkali-Metal Bases in DMSO.
Angew Chem Int Ed Engl
January 2025
Universitat Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, 3012, Bern, SWITZERLAND.
Isotope Exchange processes are becoming the preferred way to prepare isotopically labelled molecules, avoiding the redesign of multistep synthetic protocols. In the case of deuterium incorporation, the most used strategy has employed transition metals, that offer high reactivity under mild reaction conditions. Despite their success, the trade-off is that these metals are precious, and often exhibit high toxicity.
View Article and Find Full Text PDFDistinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling.
J Phys Chem B
January 2025
Center for Ultrafast Science and Technology, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
Fermi resonance is a common phenomenon, and a hidden caveat exists in the applications of infrared probes, causing spectral complication and shorter vibrational lifetime. In this work, using the cyanotryptophan (CNTrp) side chain model compound 5-cyanoindole (CN-5CNI), we performed Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2D-IR) spectroscopy on unlabeled CN-5CNI and its isotopically labeled substituents (CN-5CNI, CN-5CNI, CN-5CNI) and demonstrated the existence of Fermi resonance in 5CNI. By constructing the Hamiltonian and simulating 2D-IR spectra, we show that the distinct Fermi resonance 2D-IR patterns in various isotope substituents are determined by the quantum mixing consequences at the = 1 state, as well as the = 2 state, where the Fermi coupling and anharmonicity play a crucial role.
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