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Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field.
J Phys Chem Lett
January 2025
University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States.
An improvement in the computational efficiency of polarizable force field simulations is made through the development of a polarizable Drude water model, SWM3, in combination with the use of Lennard-Jones Particle Mesh Ewald (LJPME) for the treatment of long-range LJ interactions. The experimental bulk properties, density, heat of vaporization, dielectric constant, and self-diffusion constant of the SWM3 model are accurately replicated at ambient condition. The temperature dependence of the bulk properties is also captured except for the density.
View Article and Find Full Text PDFKnowledgedriven design of boron-based catalysts for oxidative dehydrogenation of propane.
Phys Chem Chem Phys
January 2025
State Key Laboratory of Fine Chemicals, Liaoning Key Laboratory for Catalytic Conversion of Carbon Resources, School of Chemistry, Dalian University of Technology, Dalian 116024, China.
Metal-free boron-based materials exhibit remarkable performance in oxidative dehydrogenation of propane (ODHP). Rational design of boron-based catalysts requires a systematic understanding of the underlying mechanisms to constitute a knowledge base. This work provides a comprehensive view of the reaction mechanism of the boron-based ODH reaction and discusses the key features of the reaction systems, including the inhibition of deep oxidation, high olefin selectivity, and the role of water in the ODHP reaction.
View Article and Find Full Text PDFNMR Spectral Editing, Water Suppression, and Dipolar Decoupling in Low-Field NMR Spectroscopy Using Optimal Control Pulses and Multiple-Pulse Sequence.
Anal Chem
January 2025
Experimental Physics III, TU Dortmund University, Dortmund 44227, Germany.
Spectral dispersion in low-field nuclear magnetic resonance (NMR) can significantly affect NMR spectral analysis, particularly when studying complex mixtures like metabolic profiling of biological samples. To address signal superposition in these spectra, we employed spectral editing with selective excitation pulses, proving it to be a suitable approach. Optimal control pulses were implemented in low-field NMR and demonstrated their capability to selectively excite and eliminate specific amino acids, such as phenylalanine and taurine, either individually or simultaneously.
View Article and Find Full Text PDFDimerizing DNA-AgNCs a C-Ag-C structure for fluorescence sensing with dual-output signals.
Chem Commun (Camb)
January 2025
Molecular Science and Biomedicine Laboratory (MBL), State Key Laboratory of Chemo/Bio-Sensing and Chemometrics, College of Chemistry and Chemical Engineering, Aptamer Engineering Center of Hunan Province, Hunan Provincial Key Laboratory of Biomacromolecular Chemical Biology, Hunan University, Changsha, 410082, People's Republic of China.
The unique insertion capability of Ag into cytosine-cytosine (C-Ag-C) mismatch-base pairs enables precise fabrication of DNA-trapped silver nanoclusters (DNA-AgNCs) through varying the DNA sequences, thereby offering precise assembly of DNA-AgNCs and demonstrating great fluorescence applications. However, most of the DNA-AgNC-based fluorescence sensors have a single output signal. Herein, we developed a dimerized DNA-AgNC system through C-Ag-C connection at the 3'-end of a designed DNA.
View Article and Find Full Text PDFToxicity of standing milkvetch infected with in white mice.
Front Vet Sci
January 2025
State Key Laboratory of Herbage Improvement and Grassland Agro-Ecosystems, College of Pastoral Agriculture Science and Technology, Engineering Research Center of Grassland Industry, Ministry of Education, Lanzhou University, Lanzhou, China.
Introduction: Standing milkvetch () is widely distributed in the wild in Eurasia and North America and has been bred for cultivated forage in China. Yellow stunt and root rot disease caused by is the primary disease of standing milkvetch. promotes the production of swainsonine in the plant.
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