525 research outputs found
Multiple electron trapping in the fragmentation of strongly driven molecules
We present a theoretical quasiclassical study of the formation, during
Coulomb explosion, of two highly excited neutral H atoms (double H) of
strongly driven H. In this process, after the laser field is turned off
each electron occupies a Rydberg state of an H atom. We show that two-electron
effects are important in order to correctly account for double H
formation. We find that the route to forming two H atoms is similar to
pathway B that was identified in Phys. Rev. A {\bf 85} 011402 (R) as one of the
two routes leading to single H formation. However, instead of one
ionization step being "frustrated" as is the case for pathway B, both
ionization steps are "frustrated" in double H formation. Moreover, we
compute the screened nuclear charge that drives the explosion of the nuclei
during double H formation.Comment: 4 pages, 6 figure
Brazilian Think Tanks and the Rise of Austerity Discourse
This article discusses the role of think tanks in the production of ideas guiding recent change in Brazil’s economic policy. It claims that think tanks are significant policy-making agents preparing the society for change – via their communicative discourse – but also attempting to influence the interaction between political elites – via their coordinative discourse. The polarization of think tanks’ communicative discourse in regard to austerity during two critical junctures for Brazil is analysed. Discursive institutionalism is applied in order to interpret data from four Brazilian think tanks: the Institute of Applied Economic Research, the Inter-Union Department of Statistics and Socioeconomic Studies, the Fernand Braudel Institute and the Brazilian Institute of Economy. These think tanks have very different organizational and ideological characteristics but a polarization of the discussion around austerity can be observed in the discourse of all four of them. The scale ranges from an active defence of the Brazilian development model to a full-scale endorsement of austerity
Interactions encountered inside dual-species biofilms formed by Salmonella Typhimurium and autochthonous microbiota recovered from leafy salads on stainless steel
In the present study, the ability of bacteria isolated from leafy salads to affect biofilm formation by Salmonella Typhimurium (ST), when all these were cultured together on stainless steel (SS) coupons, was investigated. To achieve this, isolates recovered from either rocket or spinach salads were left to form mixed culture dual-species biofilms with ST on SS coupons immerged in: (i) LB medium, (ii) rocket sterile extract, and (iii) spinach sterile extract, at 20°C
Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulfuric and carbonic acid
The distribution of ionic species in electrolyte systems is important in many fields of science and engineering, ranging from the study of degradation mechanisms to the design of systems for electrochemical energy storage. Often, other phenomena closely related to the ionic speciation, such as ion pairing, clustering and hydrogen bonding, which are difficult to investigate experimentally, are also of interest. Here, we develop an accurate molecular approach, accounting for reactions as well as association and ion pairing, to deliver a predictive framework that helps validate experiment and guides future modelling of speciation phenomena of weak electrolytes. We extend the SAFT-VRE Mie equation of state [D. K. Eriksen et al., Mol. Phys., 2016, 114, 2724–2749] to study aqueous solutions of nitric, sulphuric and carbonic acid, considering complete and partially dissociated models. In order to incorporate the dissociation equilibria, correlations to experimental data for the relevant thermodynamic equilibrium constants of the dissociation reactions are taken from the literature and are imposed as a boundary condition in the calculations. The models for water, the hydronium ion, and carbon dioxide are treated as transferable and are taken from our previous work. Here we present new molecular models for nitric acid, and the nitrate, bisulfate, sulfate, and bicarbonate anions. The resulting framework is used to predict a range of phase behaviour and solution properties of the aqueous acids over wide ranges of concentration and temperature, including the degree of dissociation, as well as the activity coefficients of the ionic species, and the activity of water and osmotic coefficient, density, and vapour pressure of the solutions. The SAFT-VRE Mie models obtained in this manner provide a means of elucidating the mechanisms of association and ion pairing in the systems studied, complementing the experimental observations reported in the literature
Drug-disease Graph: Predicting Adverse Drug Reaction Signals via Graph Neural Network with Clinical Data
Adverse Drug Reaction (ADR) is a significant public health concern
world-wide. Numerous graph-based methods have been applied to biomedical graphs
for predicting ADRs in pre-marketing phases. ADR detection in post-market
surveillance is no less important than pre-marketing assessment, and ADR
detection with large-scale clinical data have attracted much attention in
recent years. However, there are not many studies considering graph structures
from clinical data for detecting an ADR signal, which is a pair of a
prescription and a diagnosis that might be a potential ADR. In this study, we
develop a novel graph-based framework for ADR signal detection using healthcare
claims data. We construct a Drug-disease graph with nodes representing the
medical codes. The edges are given as the relationships between two codes,
computed using the data. We apply Graph Neural Network to predict ADR signals,
using labels from the Side Effect Resource database. The model shows improved
AUROC and AUPRC performance of 0.795 and 0.775, compared to other algorithms,
showing that it successfully learns node representations expressive of those
relationships. Furthermore, our model predicts ADR pairs that do not exist in
the established ADR database, showing its capability to supplement the ADR
database.Comment: To appear at PAKDD 202
Dietary and other lifestyle characteristics of Cypriot school children: results from the nationwide CYKIDS study
Dietary and lifestyle behaviors at young ages have been associated with the development of various chronic diseases. Schools are regarded as an excellent setting for lifestyle modification; there is a lack, however, of published dietary data in Cypriot school children. Thus, the objective of this work was to describe lifestyle characteristics of a representative segment of Cypriot school children and provide implications for school health education. Methods. The CYKIDS (Cyprus Kids Study) is a national, cross-sectional study conducted among 1140 school children (10.7 0.98 years). Sampling was stratified and multistage in 24 primary schools of Cyprus. Dietary assessment was based on a 154-item semi-quantitative food-frequency questionnaire and three supplementary questionnaires, assessing dietary patterns and behaviors. Adherence to the Mediterranean diet was evaluated by the KIDMED index (Mediterranean Diet Quality Index for children and adolescents). Physical activity was assessed by a 32-item, semi-quantitative questionnaire. Results. Analysis revealed that 6.7% of the children were classified as high adherers, whereas 37% as low adherers to the Mediterranean diet. About 20% of boys and 25% of girls reported "not having breakfast on most days of the week", while more than 80% of the children reported having meals with the family at least 5 times/week. Some food-related behaviors, such as intake of breakfast, were associated with socio-demographic factors, mostly with gender and the geomorphological characteristics of the living milieu. With respect to physical activity, boys reported higher levels compared to girls, however, one fourth of children did not report any kind of physical activity. Conclusion. A large percentage of Cypriot school children have a diet of low quality and inadequate physical activity. Public health policy makers should urgently focus their attention to primary school children and design school health education programs that target the areas that need attention in order to reduce the future burden of metabolic disorders and chronic diseases
GEOGRAPHIC OBJECTS: THEORY OR TECHNOLOGY DRIVEN?
This article aims to compare the geo-graphic (spatial) objects in 2D (planar objects) proposed by CON.G.O.O. and ISO standards,
and the ability of a number of GIS software to handle them. The results achieved so far showed that the actual technical possibilities
are not always sufficient to support the complex spatial objects proposed by CON.G.O.O
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Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals.
Innovative new crystallographic methods are facilitating structural studies from ever smaller crystals of biological macromolecules. In particular, serial X-ray crystallography and microcrystal electron diffraction (MicroED) have emerged as useful methods for obtaining structural information from crystals on the nanometre to micrometre scale. Despite the utility of these methods, their implementation can often be difficult, as they present many challenges that are not encountered in traditional macromolecular crystallography experiments. Here, XFEL serial crystallography experiments and MicroED experiments using batch-grown microcrystals of the enzyme cyclophilin A are described. The results provide a roadmap for researchers hoping to design macromolecular microcrystallography experiments, and they highlight the strengths and weaknesses of the two methods. Specifically, we focus on how the different physical conditions imposed by the sample-preparation and delivery methods required for each type of experiment affect the crystal structure of the enzyme
Digital biomarker-based individualized prognosis for people at risk of dementia
Background: Research investigating treatments and interventions for cognitive decline fail due to difficulties in accurately recognizing behavioral signatures in the presymptomatic stages of the disease. For this validation study, we took our previously constructed digital biomarker-based prognostic models and focused on generalizability and robustness of the models. Method: We validated prognostic models characterizing subjects using digital biomarkers in a longitudinal, multi-site, 40-month prospective study collecting data in memory clinics, general practitioner offices, and home environments. Results: Our models were able to accurately discriminate between healthy subjects and individuals at risk to progress to dementia within 3 years. The model was also able to differentiate between people with or without amyloid neuropathology and classify fast and slow cognitive decliners with a very good diagnostic performance. Conclusion: Digital biomarker prognostic models can be a useful tool to assist large-scale population screening for the early detection of cognitive impairment and patient monitoring over time
Geriatric pharmacotherapy : optimisation through integrated approach in the hospital setting
Since older patients are more vulnerable to adverse drug-related events, there is a need to ensure appropriate prescribing in these patients in order to prevent misuse, overuse and underuse of drugs. Different tools and strategies have been developed to reduce inappropriate prescribing; the available measures can be divided into medication assessment tools, and specific interventions to reduce inappropriate prescribing. Implicit criteria of inappropriate prescribing focus on appropriate dosing, search for drug-drug interactions, and increase adherence. Explicit criteria are consensus-based standards focusing on drugs and diseases and include lists of drugs to avoid in general or lists combining drugs with clinical data. These criteria take into consideration differences between patients, and stand for a medication review, by using a systematic approach. Different types of interventions exist in order to reduce inappropriate prescribing in older patients, such as: educational interventions, computerized decision support systems, pharmacist-based interventions, and geriatric assessment. The effects of these interventions have been studied, sometimes in a multifaceted approach combining different techniques, and all types seem to have positive effects on appropriateness of prescribing. Interdisciplinary teamwork within the integrative pharmaceutical care is important for improving of outcomes and safety of drug therapy. The pharmaceutical care process consists offour steps, which are cyclic for an individual patient. These steps are pharmaceutical anamnesis, medication review, design and follow-up of a pharmaceutical care plan. A standardized approach is necessary for the adequate detection and evaluation of drug-related problems. Furthermore, it is clear that drug therapy should be reviewed in-depth, by having full access to medical records, laboratory values and nursing notes. Although clinical pharmacists perform the pharmaceutical care process to manage the patient’s drug therapy in every day clinical practice, the physician takes the ultimate responsibility for the care of the patient in close collaboration with nurses
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