Electron impact excitations of S2 molecules

Low-energy electron impact excitations of S_2 molecules are studied using the fixed-bond R-matrix method based on state-averaged complete active space SCF orbitals. Integral cross sections are calculated for elastic electron collision as well as impact excitation of the 7 lowest excited electronic states. Also, differential cross sections are obtained for elastic collision and excitation of the a^1 Delta_g, b^1 Sigma_g^+ and B^3 Sigma_u^- states. The integrated cross section of optically allowed excitation of the B^3 Sigma_u^- state agrees reasonably well with the available theoretical result.Comment: 12 pages, 3 figures. Chemical Physics Letters, in pres

Structural characterization of vanadium oxide catalysts supported on nanostructured silica SBA-15 using X-ray absorption spectroscopy

The local structure of vanadium oxide supported on nanostructured SiO2 (VxOy/SBA-15) was investigated by in situ X-ray absorption spectroscopy (XAS). Because the number of potential parameters in XAS data analysis often exceeds the number of "independent" parameters, evaluating the reliability and significance of a particular fitting procedure is mandatory. The number of independent parameters (Nyquist) may not be sufficient. Hence, in addition to the number of independent parameters, a novel approach to evaluate the significance of structural fitting parameters in XAS data analysis is introduced. Three samples with different V loadings (i.e. 2.7 wt %, 5.4 wt %, and 10.8 wt %) were employed. Thermal treatment in air at 623 K resulted in characteristic structural changes of the V oxide species. Independent of the V loading, the local structure around V centers in dehydrated VxOy/SBA-15 corresponded to an ordered arrangement of adjacent V2O7 units. Moreover, the V2O7 units were found to persist under selective oxidation reaction conditions

Glueballs in a Hamiltonian Light-Front Approach to Pure-Glue QCD

We calculate a renormalized Hamiltonian for pure-glue QCD and diagonalize it. The renormalization procedure is designed to produce a Hamiltonian that will yield physical states that rapidly converge in an expansion in free-particle Fock-space sectors. To make this possible, we use light-front field theory to isolate vacuum effects, and we place a smooth cutoff on the Hamiltonian to force its free-state matrix elements to quickly decrease as the difference of the free masses of the states increases. The cutoff violates a number of physical principles of light-front pure-glue QCD, including Lorentz covariance and gauge covariance. This means that the operators in the Hamiltonian are not required to respect these physical principles. However, by requiring the Hamiltonian to produce cutoff-independent physical quantities and by requiring it to respect the unviolated physical principles of pure-glue QCD, we are able to derive recursion relations that define the Hamiltonian to all orders in perturbation theory in terms of the running coupling. We approximate all physical states as two-gluon states, and use our recursion relations to calculate to second order the part of the Hamiltonian that is required to compute the spectrum. We diagonalize the Hamiltonian using basis-function expansions for the gluons' color, spin, and momentum degrees of freedom. We examine the sensitivity of our results to the cutoff and use them to analyze the nonperturbative scale dependence of the coupling. We investigate the effect of the dynamical rotational symmetry of light-front field theory on the rotational degeneracies of the spectrum and compare the spectrum to recent lattice results. Finally, we examine our wave functions and analyze the various sources of error in our calculation.Comment: 75 pages, 17 figures, 1 tabl

Evaluation of a Participatory Ergonomics Intervention in Small Commercial Construction Firms

BACKGROUND: Work-related musculoskeletal disorders (WMSD) among construction workers remain high. Participatory ergonomics (PE) interventions that engage workers and employers in reducing work injury risks have shown mixed results. METHODS: Eight-six workers from seven contractors participated in a PE program. A logic model guided the process evaluation and summative evaluation of short term and intermediate impacts and long term outcomes from surveys and field records. RESULTS: Process measures showed good delivery of training, high worker engagement, and low contractor participation. Workers’ knowledge improved and workers reported changes to work practices and tools used; contractor provision of appropriate equipment was low (33%). No changes were seen in symptoms or reported physical effort. CONCLUSIONS: The PE program produced many worker-identified ergonomic solutions, but lacked needed support from contractors. Future interventions should engage higher levels of the construction organizational system to improve contractor involvement for reducing WMSD

The copper centers of tyramine β-monooxygenase and its catalytic-site methionine variants: an X-ray absorption study

Tyramine β-monooxygenase (TBM) is a member of a family of copper monooxygenases containing two noncoupled copper centers, and includes peptidylglycine monooxygenase and dopamine β-monooxygenase. In its Cu(II) form, TBM is coordinated by two to three His residues and one to two non-His O/N ligands consistent with a [CuM(His)2(OH2)2–CuH(His)3(OH2)] formulation. Reduction to the Cu(I) state causes a change in the X-ray absorption spectroscopy (XAS) spectrum, consistent with a change to a [CuM(His)2S(Met)–CuH(His)3] environment. Lowering the pH to 4.0 results in a large increase in the intensity of the Cu(I)–S extended X-ray absorption fine structure (EXAFS) component, suggesting a tighter Cu–S bond or the coordination of an additional sulfur donor. The XAS spectra of three variants, where the CuM Met471 residue had been mutated to His, Cys, and Asp, were examined. Significant differences from the wild-type enzyme are evident in the spectra of the reduced mutants. Although the side chains of His, Cys, and Asp are expected to substitute for Met at the CuM site, the data showed identical spectra for all three reduced variants, with no evidence for coordination of residue 471. Rather, the K-edge data suggested a modest decrease in coordination number, whereas the EXAFS indicated an average of two His residues at each Cu(I) center. These data highlight the unique role of the Met residue at the CuM center, and pose interesting questions as to why replacement by the cuprophilic thiolate ligand leads to detectable activity whereas replacement by imidazole generates inactive TBM

Septic thrombophlebitis with acute osteomyelitis in adolescent children: a report of two cases and review of the literature

The triad of acute osteomyelitis, deep venous thrombophlebitis, and septic pulmonary embolism is a rare, but life-threatening syndrome in children that requires prompt recognition and treatment. We report two cases of acute osteomyelitis complicated by septic thrombophlebitis and pulmonary emboli. Both patients required operative drainage to remove the septic focus. Recognition of any one component of the triad should prompt a search for the other associated disorders. Aggressive management with early antibiotic administration, anticoagulation, and surgical debridement can be life saving

Correlation functions quantify super-resolution images and estimate apparent clustering due to over-counting

We present an analytical method to quantify clustering in super-resolution localization images of static surfaces in two dimensions. The method also describes how over-counting of labeled molecules contributes to apparent self-clustering and how the effective lateral resolution of an image can be determined. This treatment applies to clustering of proteins and lipids in membranes, where there is significant interest in using super-resolution localization techniques to probe membrane heterogeneity. When images are quantified using pair correlation functions, the magnitude of apparent clustering due to over-counting will vary inversely with the surface density of labeled molecules and does not depend on the number of times an average molecule is counted. Over-counting does not yield apparent co-clustering in double label experiments when pair cross-correlation functions are measured. We apply our analytical method to quantify the distribution of the IgE receptor (Fc{\epsilon}RI) on the plasma membranes of chemically fixed RBL-2H3 mast cells from images acquired using stochastic optical reconstruction microscopy (STORM) and scanning electron microscopy (SEM). We find that apparent clustering of labeled IgE bound to Fc{\epsilon}RI detected with both methods arises from over-counting of individual complexes. Thus our results indicate that these receptors are randomly distributed within the resolution and sensitivity limits of these experiments.Comment: 22 pages, 5 figure

Mass spectrometry imaging identifies palmitoylcarnitine as an immunological mediator during Salmonella Typhimurium infection

Salmonella Typhimurium causes a self-limiting gastroenteritis that may lead to systemic disease. Bacteria invade the small intestine, crossing the intestinal epithelium from where they are transported to the mesenteric lymph nodes (MLNs) within migrating immune cells. MLNs are an important site at which the innate and adaptive immune responses converge but their architecture and function is severely disrupted during S. Typhimurium infection. To further understand host-pathogen interactions at this site, we used mass spectrometry imaging (MSI) to analyse MLN tissue from a murine model of S. Typhimurium infection. A molecule, identified as palmitoylcarnitine (PalC), was of particular interest due to its high abundance at loci of S. Typhimurium infection and MLN disruption. High levels of PalC localised to sites within the MLNs where B and T cells were absent and where the perimeter of CD169+ sub capsular sinus macrophages was disrupted. MLN cells cultured ex vivo and treated with PalC had reduced CD4+CD25+ T cells and an increased number of B220+CD19+ B cells. The reduction in CD4+CD25+ T cells was likely due to apoptosis driven by increased caspase-3/7 activity. These data indicate that PalC significantly alters the host response in the MLNs, acting as a decisive factor in infection outcome

Bright ligand-activatable fluorescent protein for high-quality multicolor live-cell super-resolution microscopy

We introduce UnaG as a green-to-dark photoswitching fluorescent protein capable of high-quality super-resolution imaging with photon numbers equivalent to the brightest photoswitchable red protein. UnaG only fluoresces upon binding of a fluorogenic metabolite, bilirubin, enabling UV-free reversible photoswitching with easily controllable kinetics and low background under Epi illumination. The on- and off-switching rates are controlled by the concentration of the ligand and the excitation light intensity, respectively, where the dissolved oxygen also promotes the off-switching. The photo-oxidation reaction mechanism of bilirubin in UnaG suggests that the lack of ligand-protein covalent bond allows the oxidized ligand to detach from the protein, emptying the binding cavity for rebinding to a fresh ligand molecule. We demonstrate super-resolution single-molecule localization imaging of various subcellular structures genetically encoded with UnaG, which enables facile labeling and simultaneous multicolor imaging of live cells. UnaG has the promise of becoming a default protein for high-performance super-resolution imaging. Photoconvertible proteins occupy two color channels thereby limiting multicolour localisation microscopy applications. Here the authors present UnaG, a new green-to-dark photoswitching fluorescent protein for super-resolution imaging, whose activation is based on a noncovalent binding with bilirubin