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Electron paramagnetic resonance and photoluminescence study on local structure of Gd ions in Gd-doped CaF crystals.
RSC Adv
January 2025
State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences Shanghai 201899 China.
Employing electron paramagnetic resonance (EPR) and excitation and photoluminescence (PL) spectra, changes of the local structure of Gd ions were investigated for the CaF crystals containing 0.00015, 0.17, 1.
View Article and Find Full Text PDFSelf-Assembly of V-Shaped Polyaromatic Amphiphiles Studied by Molecular Dynamics Simulation.
J Phys Chem B
January 2025
Department of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-Cho, Sakyo-ku, Kyoto 606-8502, Japan.
V-shaped polyaromatic amphiphiles (s) form micelle-like nonbonded self-assemblies in aqueous solution and feature prominent properties of encapsulation and solubilization for various types of hydrophobic molecules. To understand microscopic molecular characteristics underlying the wide capability of solubilization, the atomic-level molecular structures of the self-assemblies of s were investigated by microsecond molecular dynamics (MD) simulations. The MD simulations showed that s spontaneously formed quasi-stable self-assemblies, in close agreement with experimental observations.
View Article and Find Full Text PDFAnalyzing the Linker Structure of PROTACs throughout the Induction Process: Computational Insights.
J Med Chem
January 2025
College of Pharmacy, Chongqing Medical University, Chongqing 400016, China.
Linker structures are a crucial component of proteolysis-targeting chimeras (PROTACs) and have traditionally been designed based on empirical methods, which presents significant challenges in the development of PROTACs. Current optimization strategies typically focus on reducing the number of rotatable bonds in the linker to limit conformational freedom. However, this approach overlooks the complexity of the target protein degradation process.
View Article and Find Full Text PDFPurification, structural characterization, and in vitro immunomodulatory activity of a low-molecular-weight polysaccharide from cultivated Chinese cordyceps.
Int J Biol Macromol
January 2025
Key Laboratory of State Administration of Traditional Chinese Medicine, Dongguan HEC Cordyceps R&D Co., Ltd., Dongguan, Guangdong 523850, China; College of Medical Imaging Laboratory and Rehabilitation, Xiangnan University, Chenzhou, Hunan 423000, China. Electronic address:
Cultivated Chinese cordyceps, an optimal substitute for the endangered wild resource, has recently been produced on a large scale. This work sought to explore the structural features and immunomodulatory activity of a novel low-molecular-weight polysaccharide (CSP1a, 15.7 kDa) isolated from cultivated Chinese cordyceps.
View Article and Find Full Text PDFStructural dynamics of camel milk proteins during digestion: Insights from 2D homo correlation and 2D hetero-correlation spectroscopy.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
School of Food Science and Technology, Jiangnan University, Wuxi, PR China.
This study investigates camel milk protein structural dynamics during digestion using Fourier Transform Infrared (FTIR) spectroscopy and Two-Dimensional Infrared (2D-IR) homo-correlation and hetero-correlation analysis. The synchronous 2DIR homo-correlation map reveals that NH bending and C-N stretching vibrations (amide II) are sensitive to digestion, indicating significant impacts on secondary structures. The asynchronous 2DIR homo-correlation indicates a stepwise process, where initial disruptions in NH interactions precede changes in CO stretching vibrations (amide I), highlighting the sequence of structural alterations during protein unfolding and degradation.
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