Incorporating the BOLS correlation algorithm [Y. Sun, J. Phys. Chem. C, 2009, 113, 14696] into high-resolution XPS measurements [J. N. Andersen, et al., Phys. Rev. B: Condens. Matter, 1994, 50, 17525; A. Baraldi, et al., New J. Phys., 2007, 9, 143] has produced an effective way of determining the 3d(5/2) energy levels of isolated Rh(302.163 +/- 0.003 eV) and Pd (330.261 +/- 0.004 eV eV) atoms and their respective bulk shifts (4.367 and 4.359 eV) with a refinement of the effective atomic coordination numbers of the top (100), (110), and (111) atomic layers (4.00, 3.87, and 4.26, respectively). It is further confirmed that the shorter and stronger bonds between under-coordinated atoms induce local strain and skin-depth charge-and-energy quantum trapping and, hence, dictate globally the positive core level binding energy shifts.
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Microbiol Res
January 2025
State Key Laboratory for Crop Stress Resistance and High-Efficiency Production, Shaanxi Key Laboratory of Agricultural and Environmental Microbiology, College of Life Sciences, Northwest A&F University, Yangling, Shaanxi 712100, China. Electronic address:
Pseudomonas aeruginosa is a prominent respiratory pathogen in cystic fibrosis (CF) patients, thriving in the hypoxic airway mucus. Previous studies have established the role of the oxygen-binding hemerythrin, Mhr, in enhancing P. aeruginosa's fitness under microaerobic conditions.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, U.K.
protein design has advanced such that many peptide assemblies and protein structures can be generated predictably and quickly. The drive now is to bring functions to these structures, for example, small-molecule binding and catalysis. The formidable challenge of binding and orienting multiple small molecules to direct chemistry is particularly important for paving the way to new functionalities.
View Article and Find Full Text PDFPLoS One
January 2025
Department of Dravyaguna, Institute of Medical Sciences, Banaras Hindu University, Varanasi, India.
Cyclin-dependent kinases 4 and 6 (CDK4/6) are crucial regulators of cell cycle progression and represent important therapeutic targets in breast cancer. This study employs a comprehensive computational approach to identify novel CDK4/6 inhibitors from marine natural products. We utilized structure-based virtual screening of the CMNPD database and MNP library, followed by rigorous filtering based on drug-likeness criteria, PAINS filter, ADME properties, and toxicity profiles.
View Article and Find Full Text PDFMol Biotechnol
January 2025
Enzyme and Microbial Research Center, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400, Serdang, Selangor, Malaysia.
Glucanases are widely applied in industrial applications such as brewing, biomass conversion, food, and animal feed. Glucanases catalyze the hydrolysis of glucan to produce the sugar hemiacetal through hydrolytic cleavage of glycosidic bonds. Current study aimed to investigate structural insights of a glucanase from Clostridium perfringens through blind molecular docking, site-specific molecular docking, molecular dynamics (MD) simulation, and binding energy calculation.
View Article and Find Full Text PDFPhotosynth Res
January 2025
School of Biological Sciences, Washington State University, 406 Abelson Hall, Pullman, WA, 99164, USA.
Phosphoenolpyruvate (PEP) carboxylase (PEPC) has an anaplerotic role in central plant metabolism but also initiates the carbon concentrating mechanism during C photosynthesis. The C PEPC has different binding affinities (K) for PEP (K) and HCO (K), and allosteric regulation by glucose-6-phosphate (G6-P) compared to non-photosynthetic isoforms. These differences are linked to specific changes in amino acids within PEPC.
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