This work provides an up-to-date overview of recent developments in neutron spectroscopic techniques and associated computational tools to interrogate the structural properties and dynamical behavior of complex and disordered materials, with a focus on those of a soft and polymeric nature. These have and continue to pave the way for new scientific opportunities simply thought unthinkable not so long ago, and have particularly benefited from advances in high-resolution, broadband techniques spanning energy transfers from the meV to the eV. Topical areas include the identification and robust assignment of low-energy modes underpinning functionality in soft solids and supramolecular frameworks, or the quantification in the laboratory of hitherto unexplored nuclear quantum effects dictating thermodynamic properties. In addition to novel classes of materials, we also discuss recent discoveries around water and its phase diagram, which continue to surprise us. All throughout, emphasis is placed on linking these ongoing and exciting experimental and computational developments to specific scientific questions in the context of the discovery of new materials for sustainable technologies.
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http://dx.doi.org/10.3390/polym13091440 | DOI Listing |
Anal Biochem
January 2025
Çanakkale Onsekiz Mart University, Faculty of Engineering, Bioengineering Department, Çanakkale-TURKEY. Electronic address:
The enzyme creatine kinase (CK) is a biomarker that plays an extremely significant role in the early detection of cardiovascular disorders. Serum levels of CK are regularly monitored in patients with heart attacks, one of the most critical cardiovascular illnesses. In this study, a highly sensitive electrochemical immunosensor system was designed for the importance of early diagnosis of CK.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
January 2025
Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 China; Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210 China. Electronic address:
Self-assembly plays a crucial role in the formation and allosteric processes of many biomolecules, water molecules can affect these processes. Cytosine (Cyt) has excellent self-assembly ability, forming a flat and ordered structure through hydrogen bonds (HBs) in the presence of water molecules. However, the vibration dynamics and interaction mechanism of water induced Cyt self-assembly are still unclear.
View Article and Find Full Text PDFComput Biol Chem
January 2025
Department of Chemistry, University of Agriculture Faisalabad, Faisalabad 38000, Pakistan.
The current study focuses on the potential of second-generation antihistamines, which exhibit fewer side effects compared to first-generation drugs, to block the Histamine H receptor (HR) and mitigate allergic responses. We screened several derivatives of second-generation drugs taking Desloratadine (Deslo) and Acrivastine (Acra) as seed compounds. We performed molecular docking, drug-likeness, quantum chemical calculations, UV-visible and infrared spectroscopy, molecular electrostatic potential (MEP) mapping for understanding drug derivatives potential as efficient drugs and molecular dynamics (MD).
View Article and Find Full Text PDFJ Environ Manage
January 2025
Department of Agricultural Chemistry, National Taiwan University, Taipei, 106319, Taiwan. Electronic address:
Molybdenum (Mo) is an essential micronutrient for plants, yet it also poses potential environmental risks when present in excess. This study investigated the Mo speciation in soils with varying properties and their influences on Mo uptake by wheat (Triticum aestivum L.), a staple crop with significant implications for global food security.
View Article and Find Full Text PDFBioorg Chem
January 2025
Department of Chemistry, SRICT-Institute of Science and Research, UPL University of Sustainable Technology, Ankleshwar Valia Road, Vataria 393135, India. Electronic address:
In this study, we aim to detail the design and synthesis of a series of benzothiazole tethered triazole compounds that incorporate acetamide chains, with the purpose of investigating their potential as anticancer agents. The structural integrity of the compounds was confirmed through characterization using H NMR, C NMR, mass spectrometry, and IR spectroscopy. The compounds demonstrated notable cytotoxic effects when tested against a range of cancer cell lines, with a specific inhibition observed in triple-negative breast cancer.
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