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Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations.
J Mol Model
January 2025
Shanxi Jiangyang Chemical Limited Company, Taiyuan, 030041, Shanxi, China.
Context: DNAN/DNB cocrystals, as a newly developed type of energetic material, possess superior safety and thermal stability, making them a suitable alternative to traditional melt-cast explosives. Nonetheless, an exploration of the thermal degradation dynamics of the said cocrystal composite has heretofore remained uncharted. Consequently, we engaged the ReaxFF/lg force field modality to delve into the thermal dissociation processes of the DNAN/DNB cocrystal assembly across a spectrum of temperatures, encompassing 2500, 2750, 3000, 3250, and 3500 K.
View Article and Find Full Text PDFComparison of the amyloid plaque proteome in Down syndrome, early-onset Alzheimer's disease, and late-onset Alzheimer's disease.
Acta Neuropathol
January 2025
Department of Neurology, NYU Grossman School of Medicine, New York, NY, USA.
Down syndrome (DS) is strongly associated with Alzheimer's disease (AD) due to APP overexpression, exhibiting Amyloid-β (Aβ) and Tau pathology similar to early-onset (EOAD) and late-onset AD (LOAD). We evaluated the Aβ plaque proteome of DS, EOAD, and LOAD using unbiased localized proteomics on post-mortem paraffin-embedded tissues from four cohorts (n = 20/group): DS (59.8 ± 4.
View Article and Find Full Text PDFStructuring Palliative Care Education for Medical Students: Impact of a Novel Framework and Pocket Card.
Am J Hosp Palliat Care
January 2025
Harvard Medical School, Boston, MA, USA.
Introduction: Palliative care (PC) education is not uniformly provided across U.S. medical schools.
View Article and Find Full Text PDFHost Specificity and Geographic Dispersion Shape Virome Diversity in Rhinolophus Bats.
Mol Ecol
January 2025
Guangdong Key Laboratory of Animal Conservation and Resource Utilization, Institute of Zoology, Guangdong Academy of Sciences, Guangzhou, Guangdong, China.
Rhinolophus bats have been identified as natural reservoirs for viruses with global health implications, including severe acute respiratory syndrome-related coronaviruses (SARSr-CoV) and swine acute diarrhoea syndrome-related coronavirus (SADSr-CoV). In this study, we characterised the individual viromes of 603 bats to systematically investigate the diversity, abundance and geographic distribution of viral communities within R. affinis, R.
View Article and Find Full Text PDFβ-Diketonate Coordination: Vibrational Properties, Electronic Structure, Molecular Topology, and Intramolecular Interactions. Beryllium(II), Copper(II), and Lead(II) as Study Cases.
J Phys Chem A
January 2025
Novosibirsk State University, Pirogov str. 1, Novosibirsk 630090, Russian Federation.
Nine metal complexes formed by three symmetric β-diketonates (, acetylacetonate (), 1,1,1,3,3,3-hexafluoro-acetylacetonate (), and 2,2,6,6-tetramethylheptane-3,5-dionate ()) and three metal ions (with three different coordination geometries, , Be - tetrahedral, Cu - square planar, and Pb - "swing" square pyramidal) were investigated. The study combines structural analyses, vibrational spectroscopic techniques, and quantum chemical calculations with the aim of bridging crystal structure, electronic structure, molecular topology, and far-infrared (FIR) spectroscopic characteristics. The effect of intramolecular interactions on the structural, electronic, and spectroscopic features is the center of this study.
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