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In this work we present the comparison study of Adenine and Thymine crystals based on the hydrogen bond dynamics. The ab initio molecular dynamics have been used as the base for the further studied interactions observed inside crystals. The generated power spectra, as well as the fluctuation of the interaction energies, showed large differences between hydrogen bond networks in the considered crystals. The analysis of intermolecular interactions have been done base on the reactivity descriptors as well frontiers orbitals along trajectories. The main results showed that in adenine crystals the intermolecular interactions have three directions and fluctuate, while in the thymine crystal have only two directions and are weak but stable. These results explain also on the difference between adenine and thymine melting temperature.
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http://dx.doi.org/10.1016/j.saa.2020.118398 | DOI Listing |
Biomater Sci
December 2024
Key Laboratory of Immune Microenvironment and Disease (Ministry of Education), The Province and Ministry Co-sponsored Collaborative Innovation Center for Medical Epigenetics, Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin, 300070, China.
Wound healing is a dynamic and complex process involving hemostasis, inflammation, fibroblast proliferation, and tissue remodeling. This process is highly susceptible to bacterial infection, which often leads to impaired and delayed wound repair. While antibiotic therapy remains the primary clinical approach for treating bacteria-infected wounds, its widespread use poses a significant risk of developing bacterial resistance.
View Article and Find Full Text PDFDalton Trans
December 2024
Institut für Chemie, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, 12489 Berlin, Germany.
We report the proton-coupled electron transfer (PCET) reactivity of an octahedral Ta(V) aniline complex supported by an acridane-derived redox active NNN pincer ligand. The reversible binding of aniline to a Ta(V) dichloride induces significant coordination-induced bond weakening (CIBW) of the aniline N-H bonds. This enables a rare two-fold hydrogen atom abstraction, resulting in a terminal imido complex and a two-electron oxidation of the NNN pincer ligand, all while maintaining the metal's oxidation state.
View Article and Find Full Text PDFMol Omics
December 2024
Department of Chemistry and Biochemistry, University of Texas at Arlington, Box 19065, 700 Planetarium Place, Room 130, Arlington, TX 76019, USA.
Designing reagents for protein labeling is crucial for investigating cellular events and developing new therapeutics. Historically, much effort has been focused on labeling lysine and arginine residues due to their abundance on the protein periphery. The chemo-selectivity of these reagents is a challenging yet crucial parameter for deciphering properties specifically associated with the targeted amino acid.
View Article and Find Full Text PDFRSC Adv
December 2024
Guangdong-Hong Kong-Macao Joint Laboratory for Intelligent Micro-Nano Optoelectronic Technology, School of Physics and Optoelectronic Engineering, School of Environmental and Chemical Engineering, Foshan University Foshan 528000 China
Aqueous zinc-ion batteries are highly praised for their cost-effectiveness, environmental friendliness, and high safety, making them an ideal choice for next-generation energy storage systems. However, the practical application of Zn metal anodes is constrained by well-known challenges such as dendrite growth and significant interfacial side reactions. This study introduces a trace amount of taurine (TAU) as a leveling additive into the electrolyte to optimize the microstructure of the electrolyte and the anode interface chemistry.
View Article and Find Full Text PDFSmall
December 2024
Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India.
A mixed-ligand-based thermo-chemically robust and undulated metal-organic framework (MOF) is developed that embraces carboxamide moiety-grafted porous channels and activation-induced generation of open-metal site (OMS). The guest-free MOF acts as an outstanding heterogeneous catalyst in Hantzsch condensation for electronically assorted substrates with low catalyst loading and short duration under greener conditions than the reported materials. Besides Lewis acidic OMS, the carboxamide group activates the substrate via two-point hydrogen bonding, highlighting the effectiveness of custom-made functionalities in this multi-component reaction.
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