Structural elucidation of small macromolecules such as peptides has recently been facilitated by a growing number of technological advances to existing crystallographic methods. The emergence of electron micro-diffraction (MicroED) of protein nanocrystals under cryogenic conditions has enabled the interrogation of crystalline peptide assemblies only hundreds of nanometers thick. Collection of atomic or near-atomic resolution data by these methods has permitted the ab initio determination of structures of various amyloid-forming peptides, including segments derived from prions and ice-nucleating proteins. This chapter focuses on the process of ab initio structural determination from nano-scale peptide assemblies and other similar molecules.
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http://dx.doi.org/10.1007/978-1-0716-0966-8_17 | DOI Listing |
Int Immunopharmacol
January 2025
Chemical Injuries Research Center, Systems Biology and Poisonings Institute, Baqiyatallah University of Medical Sciences, Tehran, Iran.
Introduction: Biomarkers play a crucial role across various fields by providing insights into biological responses to interventions. High-throughput gene expression profiling technologies facilitate the discovery of data-driven biomarkers through extensive datasets. This study focuses on identifying biomarkers in gene expression data related to chemical injuries by mustard gas, covering a spectrum from healthy individuals to severe injuries.
View Article and Find Full Text PDFJ Hazard Mater
January 2025
Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China; School of Nuclear Science and Engineering, and Key Laboratory of Nuclear Power Systems and Equipment/Ministry of Education, Shanghai Jiao Tong University, Shanghai 200240, China. Electronic address:
In this work, we use a well-defined water-soluble macrocyclic molecule cucurbit[5]uril (CB5) to modify 2D TiCT MXene and assemble a novel high-performance adsorbent CB5-TiCT for Sr ion by density functional theory and experimental methods. The structural stabilities of two distinct types of CB5-TiCT (T = F, O and OH) complexes, i.e.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Guizhou Provincial Key Laboratory of Computing and Network Convergence, School of Information, Guizhou University of Finance and Economics, Guiyang, Guizhou 550025, P. R. China.
Developing superionic conductor (SIC) materials offers a promising pathway to achieving high ionic conductivity in solid-state electrolytes (SSEs). The LiGePS (LGPS) family has received significant attention due to its remarkable ionic conductivity among various SIC materials. molecular dynamics (AIMD) simulations have been extensively used to explore the diffusion behavior of Li ions in LiGePS.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
State Key Laboratory of Chemical Resource Engineering, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029 China. Electronic address:
The design and screening of low cost and high efficiency oxygen reduction reaction (ORR) electrocatalysts is vital in the realms of fuel cells and metal-air batteries. Existing studies largely rely on the calculation of absorption free energy, a method established 20 years ago by Jens K. Nørskov.
View Article and Find Full Text PDFBiophys Rev
December 2024
Institute of Chemical Biology and Fundamental Medicine, SB RAS, Novosibirsk, Russia.
Aptamers are short oligonucleotides that bind specifically to various ligands and are characterized by their low immunogenicity, thermostability, and ease of labeling. Many biomedical applications of aptamers as biosensors and drug delivery agents are currently being actively researched. Selective affinity selection with exponential ligand enrichment (SELEX) allows to discover aptamers for a specific target, but it only provides information about the sequence of aptamers; hence other approaches are used for determining aptamer structure, aptamer-ligand interactions and the mechanism of action.
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