State-to-State Rotational Rate Constants for CO+He: Infrared Double Resonance Measurements and Simulation of the Data Using the SAPT Theoretical Potential Energy Surface

An extensive data set of 54 time-resolved pump-probe measurements was used to examine CO+He rotational energy transfer within the CO v=2 rotational manifold. Rotational levels in the range Ji=2-9 were excited and collisional energy transfer of population to the levels Jf=1-10 was monitored. The resulting data set was analyzed by fitting to numerical solutions of the master equation. State-to-state rate constant matrices were generated using fitting law functions and ab initio theoretical calculations that employed the SAPT potential energy surface of Heijmen et al. [J. Chem. Phys. 107, 9921 (1997)]. Fitting laws based on the modified exponential gap (MEG), statistical power exponential gap (SPEG), and energy corrected sudden with exponential power (ECS-EP) models all yielded acceptable simulations of the kinetic data, as did the theoretical rate constants. However, the latter were unique in their ability to reproduce both our kinetic data and the pressure broadening coefficients for CO+He. These results provide an impressive demonstration of the quality of the symmetry adapted perturbation theory (SAPT) potential energy surface

Estimating the incidence, prevalence and true cost of asthma in the UK: secondary analysis of national stand-alone and linked databases in England, Northern Ireland, Scotland and Wales-a study protocol.

INTRODUCTION: Asthma is now one of the most common long-term conditions in the UK. It is therefore important to develop a comprehensive appreciation of the healthcare and societal costs in order to inform decisions on care provision and planning. We plan to build on our earlier estimates of national prevalence and costs from asthma by filling the data gaps previously identified in relation to healthcare and broadening the field of enquiry to include societal costs. This work will provide the first UK-wide estimates of the costs of asthma. In the context of asthma for the UK and its member countries (ie, England, Northern Ireland, Scotland and Wales), we seek to: (1) produce a detailed overview of estimates of incidence, prevalence and healthcare utilisation; (2) estimate health and societal costs; (3) identify any remaining information gaps and explore the feasibility of filling these and (4) provide insights into future research that has the potential to inform changes in policy leading to the provision of more cost-effective care. METHODS AND ANALYSIS: Secondary analyses of data from national health surveys, primary care, prescribing, emergency care, hospital, mortality and administrative data sources will be undertaken to estimate prevalence, healthcare utilisation and outcomes from asthma. Data linkages and economic modelling will be undertaken in an attempt to populate data gaps and estimate costs. Separate prevalence and cost estimates will be calculated for each of the UK-member countries and these will then be aggregated to generate UK-wide estimates. ETHICS AND DISSEMINATION: Approvals have been obtained from the NHS Scotland Information Services Division's Privacy Advisory Committee, the Secure Anonymised Information Linkage Collaboration Review System, the NHS South-East Scotland Research Ethics Service and The University of Edinburgh's Centre for Population Health Sciences Research Ethics Committee. We will produce a report for Asthma-UK, submit papers to peer-reviewed journals and construct an interactive map

Using organic phosphorus to sustain pasture productivity: A perspective

Organic phosphorus (P) in grazed pastures/grasslands could sustain production systems that historically relied on inorganic P fertiliser. Interactions between inorganic P, plants and soils have been studied extensively. However, less is known about the transformation of organic P to inorganic orthophosphate. This paper investigates what is known about organic P in pasture/grassland soils used for agriculture, as well as the research needed to utilise organic P for sustainable plant production. Organic P comprises > 50% of total soil P in agricultural systems depending on location, soil type and land use. Organic P hydrolysis and release of orthophosphate by phosphatase enzymatic activity is affected by a range of factors including: (a) the chemical nature of the organic P and its ability to interact with the soil matrix; (b) microorganisms that facilitate mineralisation; (c) soil mineralogy; (d) soil water electrolytes; and (e) soil physicochemical properties. Current biogeochemical knowledge of organic P processing in soil limits our ability to develop management strategies that promote the use of organic P in plant production. Information is particularly needed on the types and sources of organic P in grassland systems and the factors affecting the activity of enzymes that mineralise organic P. Integrated approaches analysing the soil matrix, soil water and soil biology are suggested to address this knowledge gap

Anaerobic digestion of whole-crop winter wheat silage for renewable energy production

With biogas production expanding across Europe in response to renewable energy incentives, a wider variety of crops need to be considered as feedstock. Maize, the most commonly used crop at present, is not ideal in cooler, wetter regions, where higher energy yields per hectare might be achieved with other cereals. Winter wheat is a possible candidate because, under these conditions, it has a good biomass yield, can be ensiled, and can be used as a whole crop material. The results showed that, when harvested at the medium milk stage, the specific methane yield was 0.32 m3 CH4 kg–1 volatile solids added, equal to 73% of the measured calorific value. Using crop yield values for the north of England, a net energy yield of 146–155 GJ ha–1 year–1 could be achieved after taking into account both direct and indirect energy consumption in cultivation, processing through anaerobic digestion, and spreading digestate back to the land. The process showed some limitations, however: the relatively low density of the substrate made it difficult to mix the digester, and there was a buildup of soluble chemical oxygen demand, which represented a loss in methane potential and may also have led to biofoaming. The high nitrogen content of the wheat initially caused problems, but these could be overcome by acclimatization. A combination of these factors is likely to limit the loading that can be applied to the digester when using winter wheat as a substrat

The streptococcal collagen-like protein-1 (Scl1) is a significant determinant for biofilm formation by group a Streptococcus

<p>Abstract</p> <p>Background</p> <p>Group A <it>Streptococcus </it>(GAS) is a human-specific pathogen responsible for a number of diseases characterized by a wide range of clinical manifestations. During host colonization GAS-cell aggregates or microcolonies are observed in tissues. GAS biofilm, which is an <it>in vitro </it>equivalent of tissue microcolony, has only recently been studied and little is known about the specific surface determinants that aid biofilm formation. In this study, we demonstrate that surface-associated streptococcal collagen-like protein-1 (Scl1) plays an important role in GAS biofilm formation.</p> <p>Results</p> <p>Biofilm formation by M1-, M3-, M28-, and M41-type GAS strains, representing an intraspecies breadth, were analyzed spectrophotometrically following crystal violet staining, and characterized using confocal and field emission scanning electron microscopy. The M41-type strain formed the most robust biofilm under static conditions, followed by M28- and M1-type strains, while the M3-type strains analyzed here did not form biofilm under the same experimental conditions. Differences in architecture and cell-surface morphology were observed in biofilms formed by the M1- and M41-wild-type strains, accompanied by varying amounts of deposited extracellular matrix and differences in cell-to-cell junctions within each biofilm. Importantly, all Scl1-negative mutants examined showed significantly decreased ability to form biofilm <it>in vitro</it>. Furthermore, the Scl1 protein expressed on the surface of a heterologous host, <it>Lactococcus lactis</it>, was sufficient to induce biofilm formation by this organism.</p> <p>Conclusions</p> <p>Overall, this work (i) identifies variations in biofilm formation capacity among pathogenically different GAS strains, (ii) identifies GAS surface properties that may aid in biofilm stability and, (iii) establishes that the Scl1 surface protein is an important determinant of GAS biofilm, which is sufficient to enable biofilm formation in the heterologous host <it>Lactococcus</it>. In summary, the GAS surface adhesin Scl1 may have an important role in biofilm-associated pathogenicity.</p

HbA1cmeasurement and relationship to incident stroke

Aims: To determine the proportion of people with diabetes who have Hb A1c measured, what proportion achieve an HbA1c level of &lt; 58 mmol/mol (7.5%), the frequency of testing and if there was any change in HbA1c level in the year before and the year after an incident stroke. Methods: This study used the Secure Anonymised Information Linkage (SAIL) databank, which stores hospital data for the whole of Wales and ~65% of Welsh general practice records, to identify cases of stroke in patients with diabetes between 2000 and 2010. These were matched against patients with diabetes but without stroke disease. We assessed the frequency of HbA1c testing and change in HbA1c in the first year after stroke. Estimation was made of the proportion of patients achieving an HbA1c measurement ≤ 58 mmol/mol (7.5%). Results: There were 1741 patients with diabetes and stroke. Of these, 1173 (67.4%) had their HbA1c checked before their stroke and 1137 (65.3%) after their stroke. In the control group of 16 838 patients with diabetes but no stroke, 8413 (49.9%) and 9288 (55.1%) had their HbA1c checked before and after the case-matched stroke date, respectively. In patients with diabetes and stroke, HbA1c fell from 7.7 to 7.3% after their stroke ( P&lt;0.001). Before the study, 55.0% of patients with stroke had an HbA1c ≥58 mmol/mol compared with 65.2% of control patients, these figures were 62.5% and 65.3% after the stroke. Conclusions: The frequency of diabetes testing was higher in patients who had experienced a stroke before and after their incident stroke compared with control patients but did not increase after their stroke. Glucose control improved significantly in the year after a stroke

Dose-dependent genetic resistance to azole fungicides found in the apple scab pathogen

The evolution of azole resistance in fungal pathogens presents a major challenge in both crop production and human health. Apple orchards across the world are faced with the emergence of azole fungicide resistance in the apple scab pathogen Venturia inaequalis. Target site point mutations observed in this fungus to date cannot fully explain the reduction in sensitivity to azole fungicides. Here, polygenic resistance to tebuconazole was studied across a population of V. inaequalis. Genotyping by sequencing allowed Quantitative Trait Loci (QTLs) mapping to identify the genetic components controlling this fungicide resistance. Dose-dependent genetic resistance was identified, with distinct genetic components contributing to fungicide resistance at different exposure levels. A QTL within linkage group seven explained 65% of the variation in the effective dose required to reduce growth by 50% (ED50). This locus was also involved in resistance at lower fungicide doses (ED10). A second QTL in linkage group one was associated with dose-dependent resistance, explaining 34% of variation at low fungicide doses (ED10), but did not contribute to resistance at higher doses (ED50 and ED90). Within QTL regions, non-synonymous mutations were observed in several ATP-Binding Cassette and Major Facilitator SuperFamily transporter genes. These findings provide insight into the mechanisms of fungicide resistance that have evolved in horticultural pathogens. Identification of resistance gene candidates supports the development of molecular diagnostics to inform management practices

Alcohol-Related Cause of Spinal Cord Injury and the Impact on Service Recommendations

Healthcare professionals from whom clients might seek services should provide the best quality care regardless of biases, predispositions, worldview, and personal values. The purpose of this study was to explore how the perceived cause of spinal cord injury (SCI) affected service delivery recommendations from bachelor-level rehabilitation services trainees. Specifically, causal attribution of disability was the dependent variable in two case vignettes, one where the person was personally responsible for the cause of the SCI (i.e., driving under the influence, leading to a motor vehicle accident) and one with an external cause (i.e., motor vehicle accident caused by another driver). The impact on acute care, lifelong care, and specific specialist recommendations was assessed. There was a significant difference in the scores for external cause (M = 1.85, SD = .89) and internal cause (M = 1.4, SD = .60) of SCI and recommendation for life-long care, t(245) = 4.62, p = .000. Acute care and specialist recommendations revealed no differences. Implications for training to address attitudes are discussed

State-to-State Rotational Relaxation Rate Constants for CO+Ne from IR-IR Double-Resonance Experiments: Comparing Theory to Experiment

IR-IR double-resonance experiments were used to study the state-to-state rotational relaxation of CO with Ne as a collision partner. Rotational levels in the range Ji=2-9 were excited and collisional energy transfer of population to the levels Jf=2-8 was monitored. The resulting data set was analyzed by fitting to numerical solutions of the master equation. State-to-state rate constant matrices were generated using fitting law functions. Fitting laws based on the modifed exponential gap (MEG) and statistical power exponential gap (SPEG) models were used; the MEG model performed better than the SPEG model. A rate constant matrix was also generated from scattering calculations that employed the ab initio potential energy surface of McBane and Cybulski [J. Chem. Phys. 110, 11 734 (1999)]. This theoretical rate constant matrix yielded kinetic simulations that agreed with the data nearly as well as the fitted MEG model and was unique in its ability to reproduce both the rotational energy transfer and pressure broadening data for Ne-CO. The theoretical rate coefficients varied more slowly with the energy gap than coefficients from either of the fitting laws

Roadmap for Computer-Aided Modeling of Theranostics and Related Nanosystems

Detailed understanding of the interactions of novel metal-containing nanoparticles with biological membranes, macromolecules and other molecular targets of the living cell is crucial for the elucidation of the biological actions of such functionalized nanosystems. We present here the construction and modeling of thiolate-protected gold clusters and the prediction of their static and dynamic properties