Fatal microbe lure Cationic surface for endodontic plugging

In this article, we develop a relativistic exact-two-component nonorthogonal configuration interaction (X2C-NOCI) for computing L-edge X-ray spectra. This article to our knowledge is the first time NOCI has been used for relativistic wave functions. A set of molecular complexes, including SF6, SiCl4 and [FeCl6]3-, are used to demonstrate the accuracy and computational scaling of the X2C-NOCI method. Our results suggest that X2C-NOCI is able to satisfactorily capture the main features of the L2,3-edge X-ray absorption spectra. Excitations from the core require a large amount of orbital relaxation to yield reasonable energies and X2C-NOCI allows us to treat orbital optimization explicitly. However, the cost of computing the nonorthogonal coupling is higher than in conventional CI. Here, we propose an improved integral screening using overlap-scaled density combined with a continuous measure of the generalized Slater-Condon rules that allows us to estimate if an element is zero before attempting a two-electron integral contraction.Metallic carbohydrazide perchlorates (M[(N2H3)2C = O](ClO4)2, M2+ = Mn2+, Fe2+, Co2+, Ni2+, Zn2+ and Cd2+, simplified as MCPs) are a series of energetic primary explosives, among which ZnCP and CdCP are already applied in civilian/military fields. The six MCPs possess similar structures but demonstrate different energetic performances in their decomposition, which are obviously determined by their different central metals. Here, we apply DFT and Car-Parrinello molecular dynamics (CPMD) to understand the electronic structures and decomposition pathways of the MCPs. Based on the results, the crystal MCPs with larger electronic band gaps show lower impact sensitivity. However, the friction sensitivity of MCPs is dominated by the strength of their intermolecular O⋯H interactions. In the CPMD simulations, we obtained a different conclusion from the traditional viewpoint, where the decomposition is spontaneous from the cleavage of M-N bonds. Indeed, there are two stages in the decomposition of the MCPs, based on our calculations (I) nonspontaneous 3-step departure of the CHZ groups and (II) spontaneous exoergic decomposition pathways of the CHZ groups triggered by the transfer of O/H radicals. Our study provides a systematic study of the MCP family, which also affords a new route for understanding the relationship between the energetic properties and electronic structures of energetic metal complexes.By systematically varying the molecular orientation of poly(3-hexylthiophene-2,5-diyl) (P3HT) in P3HTfullerene bulk heterojunctions, we show that a mixed face-on and edge-on texture can be beneficial for out-of-plane charge flow in solution processed organic bulk heterojunction solar cells. These results implicate the need to balance in-plane and out-of-plane pathways for efficient charge percolation in bulk heterojunctions.The discovery of facile methods to create complex lamellar structures in hydrogels, which mimic the exquisite structures in nature, remains a great challenge. In this work, an ordered lamellar structured hydrogel from the stimuli-responsive amino-polysaccharide chitosan is fabricated by an electro-assembly process, during which the diffusion of OH- and the electrophoresis of the chitosan chains play important roles. Importantly, a complex ordered/disordered structure of chitosan hydrogel can be regulated with high fidelity by programming the input electrical signals.The Au17 gold cluster was experimentally produced in the gas phase and characterized by its vibrational spectrum recorded using far-IR multiple photon dissociation (FIR-MPD) of Au17Kr. DFT and coupled-cluster theory PNO-LCCSD(T)-F12 computations reveal that, at odds with most previous reports, Au17 prefers two star-like forms derived from a pentaprism added by two extra Au atoms on both top and bottom surfaces of the pentaprism, along with five other Au atoms each attached on a lateral face. A good agreement between calculated and FIR-MPD spectra indicates a predominant presence of these star-like isomers. Stabilization of a star form arises from strong orbital interactions of an Au12 core with a five-Au-atom string.The validity of the nearest-neighbour (NN) model was verified in an RNA pseudoknot (PK) structure. The thermodynamic parameters of the second hairpin stem (S2) region, which separates the PK from a hairpin structure, were monitored using CD and UV melting. Different PKs with identical NN base pairs in the S2 region exhibited similar thermodynamic parameters, highlighting the validity of the NN model in this RNA tertiary structure motif.We present the catecholate monoanion as a new model system for the study of multidimensional tunneling. It has a symmetrical O-H double-well structure, and the H atom motion between the two wells is coupled to both low and high frequency modes with different strengths. With a view to studying mode-specific tunneling in the catecholate monoanion, we have developed a full (33) dimensional potential energy surface in transition state (TS) normal modes using a Distributed Gaussian Empirical Valence Bond (DGEVB) based approach. We have computed eigenstates in different subspaces using both unrelaxed and relaxed potentials based on the DGEVB model. With unrelaxed potentials, we present results up to 7D subspaces that include the imaginary frequency mode and six modes coupled to it. With relaxed potentials, we focus on the two most important coupling modes. The structures of the ground and vibrationally excited eigenstates are discussed for both approaches and mode-specific tunneling splitting and their trends are presented.We demonstrate in vivo imaging of the ischemic area in the mouse brain after photostroke using a custom prototype Gaussian‑beam optical coherence tomography (OCT) setup in which the near infrared imaging beam and the green photoinducing light pass through the same objective lens. The goal of our research was analysis of vascularity of the ischemic area during 2‑week progress of stroke and correlating the hypo‑ and hyperreflective OCT scattering areas with the location of activated microglia and astroglia. Angiogenesis, which was assessed using angiomaps, showed that the area of vessels in the ischemic center increased until day 7. OCT imaging revealed a heterogeneous scattering signal pattern in the ischemic area. On structural OCT images, we found presence of a core area of ischemia with a hyporeflective OCT signal and a halo of hyperreflective signal around the core. The core signal decreased in size by 70% by day 14. Immunocytochemistry revealed that the hyporeflective area in the ischemic core was associated with microglia/macrophage activation, whereas the hyperreflective signal from the halo came from activated astrocytes.Studies on rodents and nonhuman primates suggest that exposure to anesthetics, particularly in the young brain, is associated with neuronal apoptosis as well as hippocampal‑dependent cognitive dysfunction. Disruption of the development of dentate gyrus may play an important role in anesthetics‑induced neurotoxicity. However, the anesthetics triggered molecular events in the dentate gyrus of the developing brain are poorly understood. By integrating two independent data sets obtained from miRNA‑seq and mRNA‑seq respectively, this study aims to profile the network of miRNA and potential target genes, as well as relevant events occurring in the dentate gyrus of isoflurane exposed 7‑day‑old mice. We found that a single four hours exposure to isoflurane yielded 1059 pairs of differently expressed miRNAs/target genes in the dentate gyrus. Gene ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analysis further indicates that dysregulated miRNAs/target genes have far‑reaching effects on the cellular pathophysiological events, such as cell apoptosis, axon development, and synaptic transmission. Our results would greatly broaden our functional understanding of the role of miRNA/target gene in the context of anesthetics‑induced neurotoxicity.The aim of this study was to investigate the effect of Madopar on the absence seizures and the anxiety‑like behavior (assessed using the open field test) in Wistar Albino Glaxo/Rijswijk (WAG/Rij) rats. Twenty‑eight male WAG/Rij rats were randomly divided into four groups group I control; group II Madopar 5 mg/kg; group III Madopar 50 mg/kg; group IV Madopar 100 mg/kg. A tripolar electrode was attached to all WAG/Rij rats. Electrocorticography (ECoG) recordings were made before and after Madopar (5, 50, and 100 mg/kg) injection for three hours. Anxiety‑related behavior was studied using the open field test for 5 min after the ECoG recordings. Madopar significantly reduced the number and duration of spike‑wave discharges (SWDs) when compared to the control group. The highest dose of Madopar (100 mg/kg) significantly reduced the duration of SWDs when compared to Madopar (5 mg/kg). All Madopar doses did not alter the duration of grooming, but the highest doses of Madopar significantly increased the number of squares crossed in the open field test when compared to the control and Madopar (5 mg/kg) groups. These results revealed that Madopar reduced the absence‑like seizures and the anxiety‑related behavior in WAG/Rij rats. This may emphasize the therapeutic properties of the Madopar/L‑dopa in absence epilepsy.Alzheimer's disease (AD) is the most common neurodegenerative disease and is manifested by memory loss and spatial disorientation. There is currently no effective treatment for AD. Abnormalities of the chromosome 9 open reading frame 72 (C9ORF72) gene have been associated with various neurodegenerative diseases. However, its intrinsic roles in AD remain to be elucidated. Here we found that Aβ25‑35 increased the expression of C9orf72 in PC12 cells at both mRNA and protein levels. In Aβ25‑35‑treated PC12 cells, C9orf72 overexpression induced an abnormally condensed and fragmented nucleus and apoptosis, as well as significantly enhanced reactive oxygen species (ROS) levels. Mechanistically, an Aβ25‑35‑induced decrease of superoxide dismutase activity was augmented by C9orf72 overexpression, which in contrast increased malondialdehyde content. Consistently, further apoptotic analysis revealed significant downregulation of Bcl‑2 and Bcl‑xL expression and enhanced cleavage of caspase‑3 with Aβ25‑35 treatment, all of which were exacerbated by C9orf72 overexpression. NSC 364372 In addition, tau phosphorylation, another hallmark of AD pathology, was induced by Aβ25‑35 and was remarkably enhanced by C9orf72 overexpression. Our data indicate that C9orf72 plays important roles in intracellular ROS signaling and Aβ25‑35‑induced neuronal apoptosis in AD. These findings provide insights into C9orf72 function in the pathogenesis of many related neurodegenerative diseases and provide a basis for potential therapeutic interventions.Microglia is activated and polarized to pro‑inflammatory M1 phenotype or anti‑inflammatory M2 phenotype in neuroinflammation. Apelin‑13 exerts protective properties against neuroinflammation in several neurological disorders. We aimed to investigate whether apelin‑13 played a protective role on BV‑2 microglia and explore its underlying mechanisms. Lipopolysaccharide (LPS)‑stimulated BV‑2 microglia cells were treated with apelin‑13. Microglia activation was evaluated by immunofluorescence with F‑actin. Western blot was performed to measure the expression of autophagy associated proteins. CD16/32 and CD206 were detected to assess microglia polarization by western blot and flow cytometry. qRT‑PCR was utilized to measure inducible nitric oxide synthase (iNOS), arginase‑1 (Arg‑1), interleukin‑10 (IL‑10), interleukin‑6 (IL‑6) and tumor necrosis factor‑alpha (TNF‑α). Histone H3 acetyl lysine 9 (H3K9ac) enrichment of TNF‑α and IL‑6 promoter was detected by ChIP. We discovered that apelin‑13 impacted the actin cytoskeleton, recovering the control phenotype following LPS exposure.