Dataset for electronic and optical properties of Y2O2S and Er dopped Y2O2S calculated using density functional theory and simulated x-ray near edge spectra

The computational data presented in this paper refer to the research article “Optical properties and simulated x-ray near edge spectra for Y2O2S and Er doped Y2O2S”. We present the data used to calculate the structural, electronic, and optical properties of the Y2O2S and its Er+3 doped counterparts at various concentrations using density functional theory (DFT) and simulated X-ray near edge (XANES) spectra. We report electronic information from DFT and DFT+U generated from the Vienna Ab initio Simulation Package (VASP) using PAW pseudopotentials. We also report VASP calculated optical properties for the host Y2O2S using the independent particle approximation (IPA), the random phase approximation (RPA), the many-body GW0 approximation, and the Bethe-Salpeter equation (BSE) approximation, under the 10-atom unit cell. The IPA calculations are repeated using the 80-atom unit cell for both the host Y2O2S and the Y2O2S:Er+3 counterparts. The optical properties data include the frequency-dependent real and imaginary parts of the dielectric function, the absorption and extinction coefficients, the refractive index, and the reflectivity. FEFF10 XANES calculations are performed on the Y K-, L1-, L2-, and L3-edges, as well as on the Er M5-edge

The Clapper Rail as an Indicator Species of Estuarine Marsh Health

Clapper Rails (Rallus longirostris) can potentially serve as an indicator species of estuarinemarsh health because of their strong site fi delity and predictable diet consisting predominantly of benthic organisms. These feeding habits increase the likelihood of individuals accumulating signifi - cant amounts of contaminants associated with coastal sediments. Moreover, since Clapper Rails are threatened in most of their western range, additional study of the effects of potential toxins on these birds is essential to conservation programs for this species. Here we present techniques (DNA strand breakage, eggshell structure, and human-consumption risk) that can be used to quantify detrimental effects to Clapper Rails exposed to multiple contaminants in disturbed ecosystems as well as humans who may eat them. Adult birds collected near a site contaminated with polychlorinated biphenyls (PCBs) and metals in Brunswick, Georgia had a high degree of strand breakage, while those collected from a nearby reference area had no strand breakage. Although, results showed that eggshell integrity was compromised in eggs from the contaminated sites, these results were more diffuse, reemphasizing that multiple endpoints should be used in ecological assessments. This study also shows that techniques such as eggshell integrity on hatched eggs and DNA strand breakage in adults can be used as non-lethal mechanisms to monitor the population health of more threatened populations such as those in the western US. We also present results from human-based risk assessment for PCBs as a third toxicological endpoint, since these species are hunted and consumed by the public in the southeastern US. Using standard human-risk thresholds, we show a potential risk to hunters who consume Clapper Rails shot near the contaminated site from PCBs because of the additional lifetime cancer risk associated with that consumption

The Clapper Rail as an Indicator Species of Estuarine Marsh Health

Clapper Rails (Rallus longirostris) can potentially serve as an indicator species of estuarinemarsh health because of their strong site fi delity and predictable diet consisting predominantly of benthic organisms. These feeding habits increase the likelihood of individuals accumulating signifi - cant amounts of contaminants associated with coastal sediments. Moreover, since Clapper Rails are threatened in most of their western range, additional study of the effects of potential toxins on these birds is essential to conservation programs for this species. Here we present techniques (DNA strand breakage, eggshell structure, and human-consumption risk) that can be used to quantify detrimental effects to Clapper Rails exposed to multiple contaminants in disturbed ecosystems as well as humans who may eat them. Adult birds collected near a site contaminated with polychlorinated biphenyls (PCBs) and metals in Brunswick, Georgia had a high degree of strand breakage, while those collected from a nearby reference area had no strand breakage. Although, results showed that eggshell integrity was compromised in eggs from the contaminated sites, these results were more diffuse, reemphasizing that multiple endpoints should be used in ecological assessments. This study also shows that techniques such as eggshell integrity on hatched eggs and DNA strand breakage in adults can be used as non-lethal mechanisms to monitor the population health of more threatened populations such as those in the western US. We also present results from human-based risk assessment for PCBs as a third toxicological endpoint, since these species are hunted and consumed by the public in the southeastern US. Using standard human-risk thresholds, we show a potential risk to hunters who consume Clapper Rails shot near the contaminated site from PCBs because of the additional lifetime cancer risk associated with that consumption

Mathematical modelling of polyamine metabolism in bloodstream-form trypanosoma brucei: An application to drug target identification

© 2013 Gu et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are creditedThis article has been made available through the Brunel Open Access Publishing Fund.We present the first computational kinetic model of polyamine metabolism in bloodstream-form Trypanosoma brucei, the causative agent of human African trypanosomiasis. We systematically extracted the polyamine pathway from the complete metabolic network while still maintaining the predictive capability of the pathway. The kinetic model is constructed on the basis of information gleaned from the experimental biology literature and defined as a set of ordinary differential equations. We applied Michaelis-Menten kinetics featuring regulatory factors to describe enzymatic activities that are well defined. Uncharacterised enzyme kinetics were approximated and justified with available physiological properties of the system. Optimisation-based dynamic simulations were performed to train the model with experimental data and inconsistent predictions prompted an iterative procedure of model refinement. Good agreement between simulation results and measured data reported in various experimental conditions shows that the model has good applicability in spite of there being gaps in the required data. With this kinetic model, the relative importance of the individual pathway enzymes was assessed. We observed that, at low-to-moderate levels of inhibition, enzymes catalysing reactions of de novo AdoMet (MAT) and ornithine production (OrnPt) have more efficient inhibitory effect on total trypanothione content in comparison to other enzymes in the pathway. In our model, prozyme and TSHSyn (the production catalyst of total trypanothione) were also found to exhibit potent control on total trypanothione content but only when they were strongly inhibited. Different chemotherapeutic strategies against T. brucei were investigated using this model and interruption of polyamine synthesis via joint inhibition of MAT or OrnPt together with other polyamine enzymes was identified as an optimal therapeutic strategy.The work was carried out under a PhD programme partly funded by Prof. Ray Welland, School of Computing Science, University of Glasgo

Einstein-Podolsky-Rosen-Bohm experiment with relativistic massive particles

The EPRB experiment with massive partcles can be formulated if one defines spin in a relativistic way. Two versions are discussed: The one using the spin operator defined via the relativistic center-of-mass operator, and the one using the Pauli-Lubanski vector. Both are shown to lead to the SAME prediction for the EPRB experiment: The degree of violation of the Bell inequality DECREASES with growing velocity of the EPR pair of spin-1/2 particles. The phenomenon can be physically understood as a combined effect of the Lorentz contraction and the Moller shift of the relativistic center of mass. The effect is therefore stronger than standard relativistic phenomena such as the Lorentz contraction or time dilatation. The fact that the Bell inequality is in general less violated than in the nonrelativistic case will have to be taken into account in tests for eavesdropping if massive particles will be used for a key transfer.Comment: Figures added as appeared in PRA, two typos corrected (one important in the formula for eigenvector in Sec. IV); link to the unpublished 1984 paper containing the results (without typos!) of Sec. IV is adde

High Effective Coverage of Vector Control Interventions in Children After Achieving Low Malaria Transmission in Zanzibar, Tanzania.

\ud \ud Formerly a high malaria transmission area, Zanzibar is now targeting malaria elimination. A major challenge is to avoid resurgence of malaria, the success of which includes maintaining high effective coverage of vector control interventions such as bed nets and indoor residual spraying (IRS). In this study, caretakers' continued use of preventive measures for their children is evaluated, following a sharp reduction in malaria transmission. A cross-sectional community-based survey was conducted in June 2009 in North A and Micheweni districts in Zanzibar. Households were randomly selected using two-stage cluster sampling. Interviews were conducted with 560 caretakers of under-five-year old children, who were asked about perceptions on the malaria situation, vector control, household assets, and intention for continued use of vector control as malaria burden further decreases. Effective coverage of vector control interventions for under-five children remains high, although most caretakers (65%; 363/560) did not perceive malaria as presently being a major health issue. Seventy percent (447/643) of the under-five children slept under a long-lasting insecticidal net (LLIN) and 94% (607/643) were living in houses targeted with IRS. In total, 98% (628/643) of the children were covered by at least one of the vector control interventions. Seasonal bed-net use for children was reported by 25% (125/508) of caretakers of children who used bed nets. A high proportion of caretakers (95%; 500/524) stated that they intended to continue using preventive measures for their under-five children as malaria burden further reduces. Malaria risk perceptions and different perceptions of vector control were not found to be significantly associated with LLIN effective coverage While the majority of caretakers felt that malaria had been reduced in Zanzibar, effective coverage of vector control interventions remained high. Caretakers appreciated the interventions and recognized the value of sustaining their use. Thus, sustaining high effective coverage of vector control interventions, which is crucial for reaching malaria elimination in Zanzibar, can be achieved by maintaining effective delivery of these interventions

Reasoning deficits among illicit drug users are associated with aspects of cannabis use

Background. Deficits in deductive reasoning have been observed among ecstasy/polydrug users. The present study seeks to investigate dose-related effects of specific drugs and whether these vary with the cognitive demands of the task. Methods. One hundred and five participants (mean age 21.33, S.D. 3.14; 77 females, 28 males) attempted to generate solutions for eight one-model syllogisms and one syllogism for which there was no valid conclusion (NVC). All of the one model syllogisms generated at least one valid conclusion and six generated two valid conclusions. In these six cases one of the conclusions was classified as common and the other as non-common. Results. The number of valid common inferences was negatively associated with aspects of short term cannabis use and with measures of IQ. The outcomes observed were more than simple post intoxication effects since cannabis use in the 10 days immediately before testing was unrelated to reasoning performance. Following adjustment for multiple comparisons, the number of non-common valid inferences was not significantly associated with any of the drug use measures. Conclusions. Recent cannabis use appears to impair the processes associated with generating valid common inferences while not affecting the production of non-common inferences. It is possible, therefore, that the two types of inference may recruit different executive resources which may differ in their susceptibility to cannabis-related effects

A specific case in the classification of woods by FTIR and chemometric: discrimination of Fagales from Malpighiales

Fourier transform infrared (FTIR) spectroscopic data was used to classify wood samples from nine species within the Fagales and Malpighiales using a range of multivariate statistical methods. Taxonomic classification of the family Fagaceae and Betulaceae from Angiosperm Phylogenetic System Classification (APG II System) was successfully performed using supervised pattern recognition techniques. A methodology for wood sample discrimination was developed using both sapwood and heartwood samples. Ten and eight biomarkers emerged from the dataset to discriminate order and family, respectively. In the species studied FTIR in combination with multivariate analysis highlighted significant chemical differences in hemicelluloses, cellulose and guaiacyl (lignin) and shows promise as a suitable approach for wood sample classification

Investigating the association between obesity and asthma in 6- to 8-year-old Saudi children:a matched case-control study

Background: Previous studies have demonstrated an association between obesity and asthma, but there remains considerable uncertainty about whether this reflects an underlying causal relationship. Aims: To investigate the association between obesity and asthma in pre-pubertal children and to investigate the roles of airway obstruction and atopy as possible causal mechanisms. Methods: We conducted an age- and sex-matched case–control study of 1,264 6- to 8-year-old schoolchildren with and without asthma recruited from 37 randomly selected schools in Madinah, Saudi Arabia. The body mass index (BMI), waist circumference and skin fold thickness of the 632 children with asthma were compared with those of the 632 control children without asthma. Associations between obesity and asthma, adjusted for other potential risk factors, were assessed separately in boys and girls using conditional logistic regression analysis. The possible mediating roles of atopy and airway obstruction were studied by investigating the impact of incorporating data on sensitisation to common aeroallergens and measurements of lung function. Results: BMI was associated with asthma in boys (odds ratio (OR)=1.14, 95% confidence interval (CI), 1.08–1.20; adjusted OR=1.11, 95% CI, 1.03–1.19) and girls (OR=1.37, 95% CI, 1.26–1.50; adjusted OR=1.38, 95% CI, 1.23–1.56). Adjusting for forced expiratory volume in 1 s had a negligible impact on these associations, but these were attenuated following adjustment for allergic sensitisation, particularly in girls (girls: OR=1.25; 95% CI, 0.96–1.60; boys: OR=1.09, 95% CI, 0.99–1.19). Conclusions: BMI is associated with asthma in pre-pubertal Saudi boys and girls; this effect does not appear to be mediated through respiratory obstruction, but in girls this may at least partially be mediated through increased risk of allergic sensitisation