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CaML: Chemistry-informed machine learning explains mutual changes between protein conformations and calcium ions in calcium-binding proteins using structural and topological features.
Protein Sci
February 2025
Department of Physics, University of Washington, Seattle, Washington, USA.
Proteins' flexibility is a feature in communicating changes in cell signaling instigated by binding with secondary messengers, such as calcium ions, associated with the coordination of muscle contraction, neurotransmitter release, and gene expression. When binding with the disordered parts of a protein, calcium ions must balance their charge states with the shape of calcium-binding proteins and their versatile pool of partners depending on the circumstances they transmit. Accurately determining the ionic charges of those ions is essential for understanding their role in such processes.
View Article and Find Full Text PDFSensitive dependence of pairing symmetry on Ni-e crystal field splitting in the nickelate superconductor LaNiO.
Nat Commun
January 2025
NYU-ECNU Institute of Physics, NYU Shanghai, Shanghai, China.
The discovery of high-temperature superconductivity in LaNiO under pressure has drawn great attention. However, consensus has not been reached on its pairing symmetry in theory. By combining density-functional-theory (DFT), maximally-localized-Wannier-function, and linearized gap equation with random-phase-approximation, we find that the pairing symmetry of LaNiO is d, if its DFT band structure is accurately reproduced by a downfolded bilayer two-orbital model.
View Article and Find Full Text PDFExternal Validation of an AI mHealth Tool for Gingivitis Detection among Older Adults at Daycare Centers: A Pilot Study.
Int Dent J
January 2025
Faculty of Dentistry, The University of Hong Kong, Hong Kong Special Administrative Region, China; Musketeers Foundation Institute of Data Science, The University of Hong Kong, Hong Kong Special Administrative Region, China. Electronic address:
Objectives: Periodontal disease is a significant public health concern among older adults due to its relationship with tooth loss and systemic health disease. However, there are numerous barriers that prevent older adults from receiving routine dental care, highlighting the need for innovative screening tools at the community level. This pilot study aimed first, to evaluate the accuracy of GumAI, a new mHealth tool that uses AI and smartphones to detect gingivitis, and the user acceptance of personalized oral hygiene instructions provided through the new tool, among older adults in day-care community centers.
View Article and Find Full Text PDFChitosan-based Schiff base polymer derived from acetyl triazolyl uracil: Synthesis, characterization, evaluation of antimicrobial and antioxidant activities, and density functional theory calculations.
Int J Biol Macromol
January 2025
Chemistry Department, Faculty of Women of Arts, Science and Education, Ain Shams University, Heliopolis 11757, Egypt.
This work aimed to synthesize a new acetyl triazolyl uracil (UT) compound and subsequently utilize it to obtain a new chitosan-based Schiff base polymer (CH-UT). The new derivative was characterized using elemental analysis, FTIR, HNMR, XRD, TGA, DSC, and SEM analyses. Both UT and CH-UT were evaluated for their antibacterial activities against various Gram-positive and Gram-negative bacteria.
View Article and Find Full Text PDFSynthesis of honeycomb-like citric acid-crosslinked chitosan hydrogel beads (cCHBs): Insight into structural characteristics of Cu(II)-loaded cCHBs (cCHBs-Cu(II)).
Int J Biol Macromol
January 2025
Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment (MEE), Nanjing 210042, China.
To date, it has been regarded as one of the most challenging issues to construct novel adsorbents possessing excellent adsorption performance toward heavy metals including copper ions (Cu(II)). Especially, it is controversy about the structural characteristics of chitosan-based adsorbents adsorbed with Cu(II) ions, which could function as new adsorbents. In this study, we adopt a freeze-drying process to synthesize honeycomb-like chitosan hydrogel beads crosslinked with citric acid (cCHBs), further characterize the microstructures of cCHBs and eventually reveal the thermodynamics equations for the removal of target Cu(II).
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