Expressions for forces and torques in molecular simulations using rigid bodies

Expressions for intermolecular forces and torques, derived from pair potentials between rigid non-spherical units, are presented. The aim is to give compact and clear expressions, which are easily generalised, and which minimise the risk of error in writing molecular dynamics simulation programs. It is anticipated that these expressions will be useful in the simulation of liquid crystalline systems, and in coarse-grained modelling of macromolecules

Regulation of B cell fate by chronic activity of the IgE B cell receptor.

IgE can trigger potent allergic responses, yet the mechanisms regulating IgE production are poorly understood. Here we reveal that IgE+ B cells are constrained by chronic activity of the IgE B cell receptor (BCR). In the absence of cognate antigen, the IgE BCR promoted terminal differentiation of B cells into plasma cells (PCs) under cell culture conditions mimicking T cell help. This antigen-independent PC differentiation involved multiple IgE domains and Syk, CD19, BLNK, Btk, and IRF4. Disruption of BCR signaling in mice led to consistently exaggerated IgE+ germinal center (GC) B cell but variably increased PC responses. We were unable to confirm reports that the IgE BCR directly promoted intrinsic apoptosis. Instead, IgE+ GC B cells exhibited poor antigen presentation and prolonged cell cycles, suggesting reduced competition for T cell help. We propose that chronic BCR activity and access to T cell help play critical roles in regulating IgE responses

Two colliding epidemics - obesity is independently associated with chronic pain interfering with activities of daily living in adults 18 years and over; a cross-sectional, population-based study.

BACKGROUND: Chronic pain interfering with activities of daily living is highly prevalent in the community. More than 600 million people worldwide are obese. The aim of this paper is to assess if such chronic pain is associated independently with obesity across the adult population, having controlled for other key factors. METHODS: The South Australian Health Omnibus is an annual, population-based, cross-sectional study. Data on 2616 participants were analysed for episodes of daily pain for three of the preceding six months. Obesity was derived from self-reported height and weight. Multivariable logistic regression analysed the associations between chronic pain interfering with activities of daily living, body mass index (BMI) and key socio-demographic factors. RESULTS: Chronic pain interfering with activities of daily living peaks in people ≥75 years of age while obesity peaks in the 45-54 age group. Pain and obesity together peak in the 55-74 year age group. In the adjusted multinominal logistic regression model, compared to those with no pain, there was a strong association between obesity and pain that interfered moderately or extremely with day-to-day activities (OR 2.25; 95 % CI 1.57-3.23; p < 0.001) having controlled for respondents' age, gender, rurality, country of birth and highest educational attainment. People over 65 years of age and those with lower educational levels were more likely to experience such chronic pain related to obesity. CONCLUSION: This study demonstrates a strong association between chronic pain and obesity/morbid obesity in the South Australian population. Prospective, longitudinal data are needed to understand the dynamic interaction between these two prevalent conditions

We predict a riot: inequity, relative deprivation and collective destruction in the laboratory

Riots are unpredictable and dangerous. Our understanding of the factors that cause riots is based on correlational observations of population data, or post hoc introspection of individuals. To complement these accounts, we developed innovative experimental techniques, investigated the psychological factors of rioting and explored their consequences with agent-based simulations. We created a game, ‘Parklife’, that physically co-present participants played using smartphones. In two teams, participants tapped on their screen to grow trees and flowerbeds on separate but adjacent virtual parks. Participants could also tap to vandalize the other team's park. In some conditions, we surreptitiously introduced inequity between the teams so that one (the disadvantaged team) had to tap more for each reward. The experience of inequity caused the disadvantaged team to engage in more destruction, and to report higher relative deprivation and frustration. Agent-based models suggested that acts of destruction were driven by the interaction between individual level of frustration and the team's behaviour. Our results provide insights into the psychological mechanisms underlying collective action

Quantum Common Causes and Quantum Causal Models

Reichenbach’s principle asserts that if two observed variables are found to be correlated, then there should be a causal explanation of these correlations. Furthermore, if the explanation is in terms of a common cause, then the conditional probability distribution over the variables given the complete common cause should factorize. The principle is generalized by the formalism of causal models, in which the causal relationships among variables constrain the form of their joint probability distribution. In the quantum case, however, the observed correlations in Bell experiments cannot be explained in the manner Reichenbach’s principle would seem to demand. Motivated by this, we introduce a quantum counterpart to the principle. We demonstrate that under the assumption that quantum dynamics is fundamentally unitary, if a quantum channel with input A and outputs B and C is compatible with A being a complete common cause of B and C , then it must factorize in a particular way. Finally, we show how to generalize our quantum version of Reichenbach’s principle to a formalism for quantum causal models and provide examples of how the formalism works

Cosmic ray diffusion near the Bohm limit in the Cassiopeia A supernova remnant

Supernova remnants (SNRs) are believed to be the primary location of the acceleration of Galactic cosmic rays, via diffusive shock (Fermi) acceleration. Despite considerable theoretical work the precise details are still unknown, in part because of the difficulty in directly observing nucleons that are accelerated to TeV energies in, and affect the structure of, the SNR shocks. However, for the last ten years, X-ray observatories ASCA, and more recently Chandra, XMM-Newton, and Suzaku have made it possible to image the synchrotron emission at keV energies produced by cosmic-ray electrons accelerated in the SNR shocks. In this article, we describe a spatially-resolved spectroscopic analysis of Chandra observations of the Galactic SNR Cassiopeia A to map the cutoff frequencies of electrons accelerated in the forward shock. We set upper limits on the electron diffusion coefficient and find locations where particles appear to be accelerated nearly as fast as theoretically possible (the Bohm limit).Comment: 18 pages, 5 figures. Accepted for publication in Nature Physics (DOI below), final version available week of August 28, 2006 at http://www.nature.com/nphy

Comparing two approaches for parsimonious vegetation modelling in semiarid regions using satellite data

[EN] Large portions of Earth's terrestrial surface are arid or semiarid. As in these regions, the hydrological cycle and the vegetation dynamics are tightly interconnected, a coupled modelling of these two systems is needed to fully reproduce the ecosystem behaviour. In this paper, the performance of two parsimonious dynamic vegetation models, suitable for the inclusion in operational ecohydrological models and based on well-established but different approaches, is compared in a semiarid Aleppo Pine region. The first model [water use efficiency (WUE) model] links growth to transpiration through WUE; the second model [light use efficiency (LUE) model] simulates biomass increase in relation to absorbed photosynthetically active radiation and LUE. Furthermore, an analysis of the information contained in MODIS products is presented to indicate the best vegetation indices to be used as observational verification for the models. Enhanced Vegetation Index is reported in literature to be highly correlated with leaf area index, so it is compared with modelled LAI(mod) (rWUE model = 0.45; rLUE model = 0.57). In contrast, Normalized Difference Vegetation Index appears highly linked to soil moisture, through the control exerted by this variable on chlorophyll production, and is therefore used to analyze LAI*(mod), models' output corrected by plant water stress (rWUE model = 0.62; rLUE model = 0.59). Moderate-resolution imaging spectroradiometer Leaf Area Index and evapotranspiration are found to be unrealistic in the studied area. The performance of both models in this semiarid region is found to be reasonable. However, the LUE model presents the advantages of a better performance, the possibility to be used in a wider range of climates and to have been extensively tested in literature. (C) Copyright 2014 John Wiley & Sons, Ltd.The research leading to these results has received funding from the Spanish Ministry of Economy and Competitiveness through the research projects FLOOD-MED (ref. CGL2008-06474-C02-02), SCARCE-CONSOLIDER (ref. CSD2009-00065) and ECO-TETIS (ref. CGL2011-28776-C02-01), and from the European Community's Seventh Framework Programme (FP7 2007-2013) under grant agreement no. 238366. The MODIS data were obtained through the online Data Pool at the NASA Land Processes Distributed Active Archive Centre (LP DAAC), USGS/Earth Resources Observation and Science (EROS) Centre, Sioux Falls, South Dakota (https://lpdaac.usgs.gov/get_data). The meteorological data were provided by the Spanish National Weather Agency (AEMET). The authors thank Antonio Del Campo Garcia and Maria Gonzalez Sanchis at the Universitat Politecnica de Valencia for their support and valuable comments.Pasquato, M.; Medici, C.; Friend, A.; Francés, F. (2015). Comparing two approaches for parsimonious vegetation modelling in semiarid regions using satellite data. Ecohydrology. 8(6):1024-1036. https://doi.org/10.1002/eco.1559S102410368

Is the pharmacy profession innovative enough?: meeting the needs of Australian residents with chronic conditions and their carers using the nominal group technique

Background Community pharmacies are ideally located as a source of support for people with chronic conditions. Yet, we have limited insight into what innovative pharmacy services would support this consumer group to manage their condition/s. The aim of this study was to identify what innovations people with chronic conditions and their carers want from their ideal community pharmacy, and compare with what pharmacists and pharmacy support staff think consumers want. Methods We elicited ideas using the nominal group technique. Participants included people with chronic conditions, unpaid carers, pharmacists and pharmacy support staff, in four regions of Australia. Themes were identified via thematic analysis using the constant comparison method. Results Fifteen consumer/carer, four pharmacist and two pharmacy support staff groups were conducted. Two overarching themes were identified: extended scope of practice for the pharmacist and new or improved pharmacy services. The most innovative role for Australian pharmacists was medication continuance, within a limited time-frame. Consumers and carers wanted improved access to pharmacists, but this did not necessarily align with a faster or automated dispensing service. Other ideas included streamlined access to prescriptions via medication reminders, electronic prescriptions and a chronic illness card. Conclusions This study provides further support for extending the pharmacist’s role in medication continuance, particularly as it represents the consumer’s voice. How this is done, or the methods used, needs to optimise patient safety. A range of innovative strategies were proposed and Australian community pharmacies should advocate for and implement innovative approaches to improve access and ensure continuity of care

Airway resistance at maximum inhalation as a marker of asthma and airway hyperresponsiveness

<p>Abstract</p> <p>Background</p> <p>Asthmatics exhibit reduced airway dilation at maximal inspiration, likely due to structural differences in airway walls and/or functional differences in airway smooth muscle, factors that may also increase airway responsiveness to bronchoconstricting stimuli. The goal of this study was to test the hypothesis that the minimal airway resistance achievable during a maximal inspiration (R_min) is abnormally elevated in subjects with airway hyperresponsiveness.</p> <p>Methods</p> <p>The R_minwas measured in 34 nonasthmatic and 35 asthmatic subjects using forced oscillations at 8 Hz. R_minand spirometric indices were measured before and after bronchodilation (albuterol) and bronchoconstriction (methacholine). A preliminary study of 84 healthy subjects first established height dependence of baseline R_minvalues.</p> <p>Results</p> <p>Asthmatics had a higher baseline R_min% predicted than nonasthmatic subjects (134 ± 33 vs. 109 ± 19 % predicted, p = 0.0004). Sensitivity-specificity analysis using receiver operating characteristic curves indicated that baseline R_minwas able to identify subjects with airway hyperresponsiveness (PC₂₀< 16 mg/mL) better than most spirometric indices (Area under curve = 0.85, 0.78, and 0.87 for R_min% predicted, FEV₁% predicted, and FEF_25-75% predicted, respectively). Also, 80% of the subjects with baseline R_min< 100% predicted did not have airway hyperresponsiveness while 100% of subjects with R_min> 145% predicted had hyperresponsive airways, regardless of clinical classification as asthmatic or nonasthmatic.</p> <p>Conclusions</p> <p>These findings suggest that baseline R_min, a measurement that is easier to perform than spirometry, performs as well as or better than standard spirometric indices in distinguishing subjects with airway hyperresponsiveness from those without hyperresponsive airways. The relationship of baseline R_minto asthma and airway hyperresponsiveness likely reflects a causal relation between conditions that stiffen airway walls and hyperresponsiveness. In conjunction with symptom history, R_mincould provide a clinically useful tool for assessing asthma and monitoring response to treatment.</p

Cost-effectiveness analysis of preoperative transfusion in patients with sickle cell disease using evidence from the TAPS trial.

The study's objective was to assess the cost-effectiveness of preoperative transfusion compared with no preoperative transfusion in patients with sickle cell disease undergoing low- or medium-risk surgery. Seventy patients with sickle cell disease (HbSS/Sß(0) thal genotypes) undergoing elective surgery participated in a multicentre randomised trial, Transfusion Alternatives Preoperatively in Sickle Cell Disease (TAPS). Here, a cost-effectiveness analysis based on evidence from that trial is presented. A decision-analytic model is used to incorporate long-term consequences of transfusions and acute chest syndrome. Costs and health benefits, expressed as quality-adjusted life years (QALYs), are reported from the 'within-trial' analysis and for the decision-analytic model. The probability of cost-effectiveness for each form of management is calculated taking into account the small sample size and other sources of uncertainty. In the range of scenarios considered in the analysis, preoperative transfusion was more effective, with the mean improvement in QALYs ranging from 0.018 to 0.206 per patient, and also less costly in all but one scenario, with the mean cost difference ranging from -£813 to £26. All scenarios suggested preoperative transfusion had a probability of cost-effectiveness >0.79 at a cost-effectiveness threshold of £20 000 per QALY