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In single vibronic level (SVL) fluorescence experiments, the electronically excited initial state is also excited in one or several vibrational modes. Because computing such spectra by evaluating all contributing Franck–Condon factors becomes impractical (and unnecessary) in large systems, here we propose a time-dependent approach based on Hagedorn wavepacket dynamics. We use Hagedorn functions—products of a Gaussian and carefully generated polynomials—to represent SVL initial states because in systems whose potential is at most quadratic, Hagedorn functions are exact solutions to the time-dependent Schrödinger equation and can be propagated with the same equations of motion as a simple Gaussian wavepacket. Having developed an efficient recursive algorithm to compute the overlaps between two Hagedorn wavepackets, we can now evaluate emission spectra from arbitrary vibronic levels using a single trajectory. We validate the method in two-dimensional global harmonic models by comparing it with quantum split-operator calculations. In addition, we study the effects of displacement, distortion (squeezing), and Duschinsky rotation on SVL fluorescence spectra. Finally, we demonstrate the applicability of the Hagedorn approach to high-dimensional systems on a displaced, distorted, and Duschinsky-rotated harmonic model with 100 degrees of freedom. [ABSTRACT FROM AUTHOR]

We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids implementing an algorithm for solving the von Neumann equation for coherence, the thermal vibrational ensemble is first mapped to a pure-state wavepacket in an augmented space, and this wavepacket is then propagated by solving the standard, zero-temperature Schrödinger equation with the split-operator Fourier method. We show that the finite-temperature spectra obtained with the coherence thermofield dynamics in a Morse potential agree exactly with those computed by Boltzmann-averaging the spectra of individual vibrational levels. Because the split-operator thermofield dynamics on a full tensor-product grid is restricted to low-dimensional systems, we briefly discuss how the accessible dimensionality can be increased by various techniques developed for the zero-temperature split-operator Fourier method. [ABSTRACT FROM AUTHOR]

Abstract Growing evidence suggests altered oral and gut microbiota in autism spectrum disorder (ASD), but little is known about the alterations and roles of phages, especially within the oral microbiota in ASD subjects. We enrolled ASD (n = 26) and neurotypical subjects (n = 26) with their oral hygiene controlled, and the metagenomes of both oral and fecal samples (n = 104) are shotgun-sequenced and compared. We observe extensive and diverse oral phageome comparable to that of the gut, and clear signals of mouth-to-gut phage strain transfer within individuals. However, the overall phageomes of the two sites are widely different and show even less similarity in the oral communities between ASD and control subjects. The ASD oral phageome exhibits significantly reduced abundance and alpha diversity, but the Streptococcal phages there are atypically enriched, often dominating the community. The over-representation of Streptococcal phages is accompanied by enriched oral Streptococcal virulence factors and Streptococcus bacteria, all exhibiting a positive correlation with the severity of ASD clinical manifestations. These changes are not observed in the parallel sampling of the gut flora, suggesting a previously unknown oral-specific association between the excessive Streptococcal phage enrichment and ASD pathogenesis. The findings provide new evidence for the independent microbiome-mouth-brain connection, deepen our understanding of how the growth dynamics of bacteriophages and oral microbiota contribute to ASD, and point to novel effective therapeutics.

Genetic and environmental factors, alone or in combination, contribute to the pathogenesis of autism spectrum disorder (ASD). Although many protein-coding genes have now been identified as disease risk genes for ASD, a detailed illustration of long non-coding RNAs (lncRNAs) associated with ASD remains elusive. In this study, we first identified ASD-related lncRNAs based on genomic variant data of individuals with ASD from a twin study. In total, 532 ASD-related lncRNAs were identified, and 86.7% of these ASD-related lncRNAs were further validated by an independent copy number variant (CNV) dataset. Then, the functions and associated biological pathways of ASD-related lncRNAs were explored by enrichment analysis of their three different types of functional neighbor genes (i.e., genomic neighbors, competing endogenous RNA (ceRNA) neighbors, and gene co-expression neighbors in the cortex). The results have shown that most of the functional neighbor genes of ASD-related lncRNAs were enriched in nervous system development, inflammatory responses, and transcriptional regulation. Moreover, we explored the differential functions of ASD-related lncRNAs in distinct brain regions by using gene co-expression network analysis based on tissue-specific gene expression profiles. As a set, ASD-related lncRNAs were mainly associated with nervous system development and dopaminergic synapse in the cortex, but associated with transcriptional regulation in the cerebellum. In addition, a functional network analysis was conducted for the highly reliable functional neighbor genes of ASD-related lncRNAs. We found that all the highly reliable functional neighbor genes were connected in a single functional network, which provided additional clues for the action mechanisms of ASD-related lncRNAs. Finally, we predicted several potential drugs based on the enrichment of drug-induced pathway sets in the ASD-altered biological pathway list. Among these drugs, several (e.g., amoxapine, piperine, and diflunisal) were partly supported by the previous reports. In conclusion, ASD-related lncRNAs participated in the pathogenesis of ASD through various known biological pathways, which may be differential in distinct brain regions. Detailed investigation into ASD-related lncRNAs can provide clues for developing potential ASD diagnosis biomarkers and therapy.

Two-dimensional gas chromatography (2D GC)–quadrupole time-of-flight mass spectrometry (QTOFMS) combined with derivatization was applied to determine naphthenic acids (NAs) in oil sand processed water (OSPW). Using the excellent resolution of 2D GC and mass resolution of QTOFMS with derivatization, 8 cyclohexane carboxylic acid isomers, 18 methylcyclohexyl carboxylic acid isomers, and 18 methylcyclohexyl acetic acid isomers were identified. Linear relationships across wide concentration ranges were established with correlation coefficients (R2) of 0.9995, 0.9992, and 0.9990, for cyclohexanecarboxylic acid, 4-methylcyclohexanecarboxylic acid, and 4-methylcyclohexane acetic acid. The precision, expressed as the relative standard deviation (RSD, n = 5), was from 7. 7–9.5% with recoveries between 72.0% and 84.9%. This method was applied to analyze sewage and showed high concentrations of naphthenic acids in untreated samples. [ABSTRACT FROM AUTHOR]

Nitrogen doped carbon spheres with wrinkled cages (NCSWCs), which were used for the first time as metal-free catalysts, exhibited high catalytic activity and selectivity in the oxidation of 5-hydroxymethylfurfural (HMF) to 5-formyl-2-furancarboxylic acid (FFCA) under base-free conditions using tert-butyl hydroperoxide (TBHP) as the oxidant. The mechanistic studies found that this reaction was catalyzed by the synergy between NCSWCs and TBHP. The density functional theory (DFT) calculations further suggested that the hydroperoxyl radicals from TBHP adsorbed on the carbon atoms adjacent to the graphitic N atoms are the active sites. [ABSTRACT FROM AUTHOR]

A new 3D Ag(I)-based HE-MOFs, [Ag2(TABT)(NO3)2]n, where TABT represents 4,4′,5,5′-tetraamine-3,3′-bis-1,2,4-triazole, was synthesized and fully characterized by single-crystal X-ray diffraction, IR, 1H-NMR and elemental analyses. Its thermal behaviors were investigated by thermogravimetry and differential scanning calorimetry (TG-DSC) techniques while the thermo-kinetic parameters of exothermic process were calculated by Kissinger and Ozawa methods. The results indicate that the compound possesses an excellent thermal stability with a high decomposition temperature up to 301.2 °C. In addition, its detonation properties and sensitivity suggest that the title Ag-based salt can be used as a potential explosive. [ABSTRACT FROM AUTHOR]

Although azathioprine (AZA) combined with corticosteroids remains the first‐line therapy to treat patients with pemphigus vulgaris (PV), there are increasing reports of AZA‐induced leukopenia, which provides the rationale for monitoring the blood cell count and testing the genotypes at the thiopurine methyltransferase (TPMT) and the nucleoside diphosphate‐linked moiety X‐type motif 15 (NUDT15) genes. Here, we reported a case of persistent refractory PV in a Chinese patient with three runs of AZA‐corticosteroids treatment. In the first two runs he received AZA‐corticosteroids at standard or slightly reduced doses and developed leukopenia. In the third run of treatment, he was found to have NUDT15 mutation (rs116855232) and wild‐type homozygous TPMT*3C (rs1142345), treatment with minimal doses of AZA and prednisone resulted in a complete remission of PV without any side effects including leukopenia. Our observations not only highlight the benefits of testing the TPMT and NUDT15 genotypes and monitoring the dynamic changes of the white blood cell count in guiding the AZA therapy, but also suggest the potential of using the AZA‐corticosteroids combination at very low doses in the treatment of refractory PV. [ABSTRACT FROM AUTHOR]

Byline: Xue-li Wu, Wen-xia Du, Yan-hong Wang, Zhan-tong Zhou Time-delay appears frequently in the neural network study, and it is often a source of instability and oscillations in a system. It is very important to research the stability of delayed neural networks, especially for neural networks with time-varying delays. In this paper, a novel method is proposed for the exponential stability of cellular neural networks with time-varying delays. New delay-dependent exponential stability conditions of cellular neural network with time-varying delays are presented by constructing Lyapunov functional and using linear matrix inequality (LMI). Finally, numerical examples are given to demonstrate the effect of the proposed method.

N-Doped mesoporous carbons (NMCs) with extra framework magnesium were prepared by a one-pot method and used as supports for Pt catalysts. The surface basicity of NMC improved in the presence of extra framework magnesium (e.g., –Ph–O–Mg), meanwhile, the electron density of Pt was enriched by the electron transfer from graphitic N in NMC to Pt. As a result, the catalytic activity of the supported Pt catalyst was improved to be able to selectively oxidize glycerol (GLY) to tartronic acid (TA) under base-free conditions. [ABSTRACT FROM AUTHOR]

Blood biopsy has many advantages over tissue biopsy for diagnosing acquired T790M mutation in patients with non-small-cell lung cancer, such as being less risky and painful. New techniques with high sensitivity (eg, droplet digital PCR) show promising results during blood biopsy, but the positive rates of identification are still quite unclear. Whether there are other factors, except technology, affecting the results of blood biopsy is unclear. In this study, we used conventional amplification refractory mutation system to detect tumor tissue or blood for T790M mutation in patients clinically resistant to tyrosine kinase inhibitors. A total of 45 patients treated at West China Hospital between 2014 and 2016 were analyzed. The positive rate of T790M mutation was 70.8% based on tissue biopsy and 37.5% based on blood biopsy. Of the 24 patients whose epidermal growth factor receptor gene was genotyped through tissue and blood biopsy, 10 (41.7%) were concordant for T790M mutation status (κ=0.006). Of the 17 patients positive for T790M by tissue biopsy, 7 (41.2%) were positive for T790M by blood biopsy, and 3 of these 7 were only weakly positive. Of the 7 patients negative for T790M by tissue biopsy, 2 (28.6%) were positive by blood biopsy. Our T790M detection rate is higher than that reported by other studies using digital droplet PCR. These results suggest that other factors (eg, clinical features), intrinsically connected with circulating tumor DNA level, also affect the results of blood biopsy, and thus cannot be controlled through technological optimization. [ABSTRACT FROM AUTHOR]

Pt supported on KOH-activated mesoporous carbon (K-AMC) was used to catalyze glycerol oxidation under base-free conditions at room temperature. To study the relationship between the carbon surface chemistry and the catalytic performance of the K-AMC-based Pt catalysts, different levels of surface oxygen functional groups (SOFGs) on the AMC supports were induced by thermal treatment at different temperatures under inert or H2 gas. A strong effect of the surface chemistry was observed on AMC-supported Pt catalysts for glycerol oxidation. The presence of carboxylic acid groups impedes the adsorption of glycerol, which leads to the reduction of catalytic activity, whereas the presence of high-desorption-temperature SOFGs, such as phenol, ether, and carbonyl/quinone groups, provide hydrophilicity to the carbon surface that improves the adsorption of glycerol molecules on Pt metal surface, which is beneficial for the catalytic activity. [ABSTRACT FROM AUTHOR]

In this paper, we propose a face recognition algorithm by incorporating a neighbor matrix into the objective function of sparse coding. We first calculate the neighbor matrix between the test sample and each training sample by using the revised reconstruction error of each class. Specifically, the revised reconstruction error ( RRE ) of each class is the division of the l 2 -norm of reconstruction error to the l 2 -norm of reconstruction coefficients, which can be used to increase the discrimination information for classification. Then we use the neighbor matrix and all the training samples to linearly represent the test sample. Thus, our algorithm can preserve locality and similarity information of sparse coding. The experimental results show that our algorithm achieves better performance than four previous algorithms on three face databases. [ABSTRACT FROM AUTHOR]

Abstract: Water-soluble monodispersed palladium nanoparticles of diameters 2.5, 5 and 10nm controlled by varying the concentration of CTAB (hexadecyltrimethylammonium bromide) micelles have been prepared from light decomposition of Pd(PPh3)4. The size and structure of these single crystalline particles have been confirmed using UV–vis spectroscopy, high resolution transmission electron microscope, energy dispersive X-ray analysis and powder X-ray diffraction methods. [Copyright &y& Elsevier]

[Display omitted] • Cu x O exist in N-doped porous carbon in a highly dispersed state due to the strong interaction between Cu x O and the N atoms. • The surface Cu+ instead of Au nanoparticles activates O 2 to produce active oxygen species. • The catalyst exhibits excellent catalytic activity and selectivity in glycerol oxidation. In this work, N-doped porous carbon stabilized Cu x O (Cu-NPCs) were synthesized by a one-pot method using copper nitrate as copper precursor with the aid of Pluronic F127 under acidic condition. The characterization results confirmed that Cu x O species (CuO and Cu 2 O) existed in NPC in a highly dispersed state due to the strong interaction between Cu x O and the doped N atoms. The obtained Cu-NPCs were used as supports to prepare Au catalysts for glycerol (GLY) oxidation to dihydroxyacetone (DHA) under base-free conditions. During the reaction, GLY preferentially adsorbed onto Au nanoparticles via the secondary OH groups due to the porous characteristics of the supports, the enhanced surface basicity from the N functionalities accelerates the alkoxide formation by abstracting proton from GLY, and the surface Cu+ sites instead of Au nanoparticles activate O 2 molecules to produce active oxygen species, as a result, Au/Cu-NPC-15 %-H, which is the best catalyst in Au/Cu-NPCs, exhibited much higher catalytic activity and selectivity than those of Au/CuO. Moreover, due to the stabilization of Cu x O species by NPC, relatively stable surface Cu+ content, and the strong interaction between Au nanoparticles and the supports, Au/Cu-NPC-15 %-H also possessed much better catalytic stability than that of Au/CuO during four consecutive catalytic runs. [ABSTRACT FROM AUTHOR]

The electrochemical behavior of copper (II)-2-[2,3,5-triazolylazo]-5-dimethyl-aninobenzonic [Cu(II)–TZAMB] complex was studied. In 0.05 mol l−1 potassium hydrogenphthalate (PBS, pH 2.5) buffer solution, Cu(II) and TZAMB can form Cu(II)–TZAMB complex. This complex has adsorptive characteristics on hanging mercury drop electrode (HMDE) and can be reduced in an irreversible reduction step. The calibration graph for copper(II) was linear over the concentration range 9.5×10−9mol l−1 to 4.7×10−7 mol l−1; the detection limit of the method was 9.5×10−9 mol l−1. The interference of some common ions was studied and the method was found suitable for the determination of copper(II) in rice and vegetables. [Copyright &y& Elsevier]

Azulene is a prototypical molecule with an anomalous fluorescence from the second excited electronic state, thus violating Kasha's rule, and with an emission spectrum that cannot be understood within the Condon approximation. To better understand the photophysics and spectroscopy of azulene and other nonconventional molecules, we developed a systematic, general, and efficient computational approach combining the semiclassical dynamics of nuclei with ab initio electronic structure. First, to analyze the nonadiabatic effects, we complement the standard population dynamics by a rigorous measure of adiabaticity, estimated with the multiple-surface dephasing representation. Second, we propose a new semiclassical method for simulating non-Condon spectra, which combines the extended thawed Gaussian approximation with the efficient single-Hessian approach. S 1 ← S 0 and S 2 ← S 0 absorption and S 2 → S 0 emission spectra of azulene, recorded in a new set of experiments, agree very well with our calculations. We find that accuracy of the evaluated spectra requires the treatment of anharmonicity, Herzberg-Teller, and mode-mixing effects.

Objective: To discuss the phenomenon and the possible causes for the skeletal age less than the "real age" in the judicial expertise., Methods: With referring to the skeletal age verification value provided by the inspection sample pertaining to CHN scoring method, combining with the relevant materials such as "age" and "residence" information provided by the police authority while performing expertise, as well as tracking down and re-visiting some cases, we retrospectively analyzed 829 cases., Results: There were 303 cases for the skeletal age less than "real age" in total, which accounted for 36.6% (303/829), and accounted for 40.8% (303/742) in 742 cases with "age" cases. If the normal age range between both was less than 0.5 year (including 0.5), the numbers of such cases decreased to 190 cases, which accounted for 22.9% (190/829) and 25.6% (190/742), respectively. When the difference was within 0.5, the "age" close to the skeletal age would be more reliable. It was difficult to confirm which one was wrong if the difference was 0.6-2.0 years. However, the error possibility in "age" would increase with increasing the difference value., Conclusion: Many uncertain factors may lead to that the skeletal age was less than the "age". The occurring rate for the skeletal age less than "age" is not low. The identification conclusion shall be made with caution after comprehensive assessment.

The antigen of NS1 gene of PPV was amplified by PCR, and the amplified fragments were cloned into the prokaryotic expression vector pGEX-4T-1. The insert position, the size and the frame were identified by PCR, restriction enzyme digestion and the sequence analysis of the recombinant plasmids. The sequence analysis results of pGEX-NS1-HN1 showed that the prokaryotic expression vector was successfully constructed. The target gene was successfully expressed in the host cell BL21 when induced with IPTG. The expression was optimized with proper inducing conditions of 1.0mmol/L IPTG, 10 hours and 37 degree C induction. The expression of the target protein added up to 29.8% of the total bacterial protein. The results of SDS-PAGE indicated that molecular weight of the expressed protein was about 52kDa and the expressed protein mainly existed in the inclusion body. Western blot analysis proved the recombinant protein has good reactive ability against PPV positive serum. The pGEX-NS1-HN1 inclusion body was dissolved with 8mol/L urea. Then the expressed protein was renatured by dilution method and the systems of GSH and GSSG. ELISA detection proved the renaturation protein has good biological activity.

Au-MCH nanoclusters of (1.5 +/- 0.3) nm diameter (MCH = 6-mercapto-1-hexanol, HS-(CH2)6-OH) have been prepared and characterized by Transmission Electron Microscopy (TEM), UV-visible, Nuclear Magnetic Resonance (NMR), Fourier Transform Infrared (FTIR) absorption spectroscopies, X-ray Powder Diffraction (XRD), and Thermogravimetric Analysis (TGA). While in nanocluster form dispersed in solution, the OH terminal group of the MCH ligand has been directly functionalized through small organic molecule reactions in near-quantitative yield (>90%) to generate ester, carbamate, carboxylic acid, nitrite, and aldehyde groups, as recorded by FTIR spectroscopy. The size of the final gold nanocluster derivative is preserved for all the reactions studied here.

To explore the influence of raising oxygen (dissolved oxygen) content on function of platelet concentrate, the platelet concentrate was prepared by a CS-3000 plus blood cell separator. Experiments were divided into 2 groups: test group and control group. After raising oxygen content in platelet plasma under sterile operation, the platelet samples of two groups were preserved in oscillator with horizontal oscillation at 22 +/- 2 degrees C. The platelet count, platelet aggregation rate, lactic acid content and CD62p expression level of platelet were detected on 0, 1, 2, 3, 4, 5 days of platelet preservation. The results showed that the platelet count and platelet aggregation rate decreased with prolongation of preserved time, while the lactic acid content and CD62p expression level of platelet increased gradually. Compared with control group, there were significant differences in aggregation rate of platelet preserved for 2-3 days, and in CD62p expression level of platelet preserved for 1-3 days, while significant difference was found in lactic acid content of platelet preserved for 1-3 days. It is concluded that raising content of oxygen in platelet plasma can provide more oxygen to compensate oxygen supply deficiency for platelet metabolism and improve the efficiency of platelet oxygenic metabolism and the quality of platelet during preservation.