Real-space electronic-structure calculations with full-potential all-electron precision for transition-metals

We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density functional theory for systems containing transition metals with a modest computational effort. By combining the advantages of the time-saving double-grid technique and the Fourier filtering procedure for the projectors of pseudopotentials, we can overcome the egg box effect in the computations even for first-row elements and transition metals, which is a problem of the real-space finite-difference formalism. In order to demonstrate the potential power in terms of precision and applicability of the present scheme, we have carried out simulations to examine several bulk properties and structural energy differences between different bulk phases of transition metals, and have obtained excellent agreement with the results of other precise first-principles methods such as a plane wave based PAW method and an all-electron full-potential linearized augmented plane wave (FLAPW) method.Comment: 29 Page

Correlates of Adverse Outcomes in Abdominally Obese Individuals: Findings from the Five-Year Followup of the Population-Based Study of Health in Pomerania

Background. Abdominal obesity is a major risk factor of cardiovascular disease (CVD), type 2 diabetes (T2DM), and premature death. However, it has not been resolved which factors predispose for the development of these adverse obesity-related outcomes in otherwise healthy individuals with abdominal obesity. Methods. We studied 1,506 abdominal obese individuals (waist-to-height ratio (WHtR) ≥ 0.5) free of CVD or T2DM from the population-based Study of Health in Pomerania and assessed the incidence of CVD or T2DM after a five-year followup. Logistic regression models were adjusted for major cardiovascular risk factors and liver, kidney diseases, and sociodemographic status. Results. During follow-up time, we observed 114 and 136 new T2DM and CVD cases, respectively. Regression models identified age, waist circumference, serum glucose, and liver disease as predictors of T2DM. Regarding CVD, only age, unemployment, and a divorced or widowed marital status were significantly associated with incident CVD. In this subgroup of obese individuals blood pressure, serum glucose, or lipids did not influence incidence of T2DM or CVD. Conclusion. We identified various factors associated with an increased risk of incident T2DM and CVD among abdominally obese individuals. These findings may improve the detection of high-risk individuals and help to advance prevention strategies in abdominal obesity

Developing a digital intervention for cancer survivors: an evidence-, theory- and person-based approach

This paper illustrates a rigorous approach to developing digital interventions using an evidence-, theory- and person-based approach. Intervention planning included a rapid scoping review which identified cancer survivors’ needs, including barriers and facilitators to intervention success. Review evidence (N=49 papers) informed the intervention’s Guiding Principles, theory-based behavioural analysis and logic model. The intervention was optimised based on feedback on a prototype intervention through interviews (N=96) with cancer survivors and focus groups with NHS staff and cancer charity workers (N=31). Interviews with cancer survivors highlighted barriers to engagement, such as concerns about physical activity worsening fatigue. Focus groups highlighted concerns about support appointment length and how to support distressed participants. Feedback informed intervention modifications, to maximise acceptability, feasibility and likelihood of behaviour change. Our systematic method for understanding user views enabled us to anticipate and address important barriers to engagement. This methodology may be useful to others developing digital interventions

Adolescent Self-Organization and Adult Smoking and Drinking over Fifty Years of Follow-Up:The British 1946 Birth Cohort

Variations in markers of adolescent self-organization predict a range of economic and health-related outcomes in general population studies. Using a population-based birth cohort study we investigated associations between adolescent self-organization and two common factors over adulthood influencing health, smoking and alcohol consumption. The MRC National Survey of Health and Development (the British 1946 birth cohort) was used to test associations between a dimensional measure of adolescent self-organization derived from teacher ratings, and summary longitudinal measures of smoking and alcohol consumption over the ensuing five decades. Multinomial regression models were adjusted for sex, adolescent emotional and conduct problems, occupational social class of origin, childhood cognition, educational attainment and adult occupational social class. With all covariates adjusted, higher adolescent self-organization was associated with fewer smoking pack years, although not with quitting; there was no association with alcohol consumption across adulthood (none or heavy compared with light to moderate). Adolescent self-organization appears to be protective against smoking, but not against heavy alcohol consumption. Interpretation of this differential effect should be embedded in an understanding of the social and sociodemographic context in which these health behaviours occur over time

Papel preditivo do sentido da vida sobre o bem-estar psicológico e diferenças de gênero

Examinou-se o papel preditivo do Sentido da Vida e as diferenças em função do gênero no Bem-estar Psicológico em um grupo de 226 estudantes universitários espanhóis (87 homens, 38.5%; 139 mulheres, 61.5%), com idade entre 17 e 25 anos, M = 21.08, DT = 2.18. Foram usadas adaptações espanholas do Purpose-In-Life Test de Crumbaugh e Maholic e das Escalas de Bem-estar Psicológico de Ryff. As hipóteses a contrastar foram que de maneira significativa o Sentido da Vida prediria o Bem-estar Psicológico e que as mulheres alcançariam pontuações mais altas em algumas dimensões do mesmo. As análises estatísticas incluíram lineais simples e o teste t para mostras independentes. Os resultados mostraram que: (1) O Sentido da Vida predisse significativamente o Bem-estar Psicológico, especialmente o Bem-estar Psicológico global, a Autoaceitação, o Propósito na Vida e o Domínio do Entorno, e (2) as mulheres alcançaram pontuações significativamente superiores em Bem-estar Psicológico global, Domínio do Entorno, Crescimento Pessoal e Propósito na Vida. Estes resultados foram discutidos à luz da pesquisa precedente.Se examinaron el papel predictivo del Sentido de la Vida y las diferencias en función del género en el Bienestar Psicológico en un grupo de 226 estudiantes universitarios españoles (87 hombres, 38.5%; 139 mujeres, 61.5%), con edades entre los 17 y los 25 años, M = 21.08, DT = 2.18. Se usaron adaptaciones españolas del Purpose-In-Life Test de Crumbaugh y Maholic y de las Escalas de Bienestar Psicológico de Ryff. Las hipótesis a contrastar fueron que de manera significativa el Sentido de la Vida predeciría el Bienestar Psicológico y que las mujeres alcanzarían puntuaciones más altas en algunas dimensiones del mismo. Los análisis estadísticos incluyeron regresiones lineales simples y la prueba t para muestras independientes. Los resultados mostraron que: (1) El Sentido de la Vida predijo significativamente el Bienestar Psicológico, especialmente el Bienestar Psicológico global, la Autoaceptación, el Propósito en la Vida y el Dominio del Entorno, y (2) las mujeres alcanzaron puntuaciones significativamente superiores en Bienestar Psicológico global, Dominio del Entorno, Crecimiento Personal y Propósito en la Vida. Estos resultados fueron discutidos a la luz de la investigación precedente.This study examines the predictive role of meaning in life and gender-specific differences on psychological well-being of 226 Spanish undergraduates (87 men, 38.5%; 139 women, 61.5%) ranging in age from 17 to 25 years, M = 21.08, SD = 2.18. Measures included both the Spanish adaptations of the Crumbaugh and Maholic's Purpose-In -Life Test and the Ryff's Scales of Psychological Well-Being. The hypothesis stated that meaning in life would predict psychological well-being and that women would reach a higher score in several dimensions of psychological well-being. Statistical analysis included simple linear regressions, and a t-test. Results showed that: (1) meaning in life was a significant predictor variable of psychological well-being, especially of global psychological well-being, self-acceptance, purpose in life, and environmental mastery; and (2) women reached a higher score, statistically significant, in global psychological well-being, environmental mastery, personal growth and purpose in life. Findings were discussed in the light of previous researches

Comparing motivational, self-regulatory and habitual processes in a computer-tailored physical activity intervention in hospital employees - Protocol for the PATHS randomised controlled trial

Background: Most people do not engage in sufficient physical activity to confer health benefits and to reduce risk of chronic disease. Healthcare professionals frequently provide guidance on physical activity, but often do not meet guideline levels of physical activity themselves. The main objective of this study is to develop and test the efficacy of a tailored intervention to increase healthcare professionals' physical activity participation and quality of life, and to reduce work-related stress and absenteeism. This is the first study to compare the additive effects of three forms of a tailored intervention using different techniques from behavioural theory, which differ according to their focus on motivational, self-regulatory and/or habitual processes. Methods/Design: Healthcare professionals (N = 192) will be recruited from four hospitals in Perth, Western Australia, via email lists, leaflets, and posters to participate in the four group randomised controlled trial. Participants will be randomised to one of four conditions: (1) education only (non-tailored information only), (2) education plus intervention components to enhance motivation, (3) education plus components to enhance motivation and self-regulation, and (4) education plus components to enhance motivation, self-regulation and habit formation. All intervention groups will receive a computer-tailored intervention administered via a web-based platform and will receive supporting text-messages containing tailored information, prompts and feedback relevant to each condition. All outcomes will be assessed at baseline, and at 3-month follow-up. The primary outcome assessed in this study is physical activity measured using activity monitors. Secondary outcomes include: quality of life, stress, anxiety, sleep, and absenteeism. Website engagement, retention, preferences and intervention fidelity will also be evaluated as well as potential mediators and moderators of intervention effect. Discussion: This is the first study to examine a tailored, technology-supported intervention aiming to increase physical activity in healthcare professionals. The study will evaluate whether including additional theory-based behaviour change techniques aimed at promoting motivation, self-regulation and habit will lead to increased physical activity participation relative to information alone. The online platform developed in this study has potential to deliver efficient, scalable and personally-relevant intervention that can be translated to other occupational settings. Trial registration: Australian New-Zealand Clinical Trial Registry: ACTRN12616000462482, submitted 29/03/2016, prospectively registered 8/04/2016

Gender effects on consumers’ symbolic and hedonic preferences and actual clothing consumption in the Czech Republic

During the last decade or so consumer products have become more divided by gender than ever before. These changes in marketing practices are likely to introduce, alter or increase any existing gender differences regarding consumers’ product preferences and actual consumption. This is a very timely study examining how gender relates to consumers’ interest in clothing artefacts and their preferences for the self- and social-symbolic and hedonic meanings of clothing. The influence of gender on actual purchase behaviour towards clothing is also explored. The proposed hypotheses are tested on a large-scale sample of some 1,000+ respondents drawn in the Czech Republic. Using analysis of variance tests, gender differences were found with regard to all but one consumer behaviour phenomenon. No gender effect was found only regarding consumer preference for clothing affiliation symbolism. The study contributes to the theoretical development and empirical evidence in the field of gendered symbolic and hedonic consumption of clothing artefacts. Its findings also suggest possible actions by fashion marketers, as well as some interesting venues for future research

Opposing Effects of the Angiopoietins on the Thrombin-Induced Permeability of Human Pulmonary Microvascular Endothelial Cells

BACKGROUND: Angiopoietin-2 (Ang-2) is associated with lung injury in ALI/ARDS. As endothelial activation by thrombin plays a role in the permeability of acute lung injury and Ang-2 may modulate the kinetics of thrombin-induced permeability by impairing the organization of vascular endothelial (VE-)cadherin, and affecting small Rho GTPases in human pulmonary microvascular endothelial cells (HPMVECs), we hypothesized that Ang-2 acts as a sensitizer of thrombin-induced hyperpermeability of HPMVECs, opposed by Ang-1. METHODOLOGY/PRINCIPAL FINDINGS: Permeability was assessed by measuring macromolecule passage and transendothelial electrical resistance (TEER). Angiopoietins did not affect basal permeability. Nevertheless, they had opposing effects on the thrombin-induced permeability, in particular in the initial phase. Ang-2 enhanced the initial permeability increase (passage, P = 0.010; TEER, P = 0.021) in parallel with impairment of VE-cadherin organization without affecting VE-cadherin Tyr685 phosphorylation or increasing RhoA activity. Ang-2 also increased intercellular gap formation. Ang-1 preincubation increased Rac1 activity, enforced the VE-cadherin organization, reduced the initial thrombin-induced permeability (TEER, P = 0.027), while Rac1 activity simultaneously normalized, and reduced RhoA activity at 15 min thrombin exposure (P = 0.039), but not at earlier time points. The simultaneous presence of Ang-2 largely prevented the effect of Ang-1 on TEER and macromolecule passage. CONCLUSIONS/SIGNIFICANCE: Ang-1 attenuated thrombin-induced permeability, which involved initial Rac1 activation-enforced cell-cell junctions, and later RhoA inhibition. In addition to antagonizing Ang-1, Ang-2 had also a direct effect itself. Ang-2 sensitized the initial thrombin-induced permeability accompanied by destabilization of VE-cadherin junctions and increased gap formation, in the absence of increased RhoA activity

Cystatin C and Cardiovascular Disease

Background Epidemiological studies show that high circulating cystatin C is associated with risk of cardiovascular disease (CVD), independent of creatinine-based renal function measurements. It is unclear whether this relationship is causal, arises from residual confounding, and/or is a consequence of reverse causation. Objectives The aim of this study was to use Mendelian randomization to investigate whether cystatin C is causally related to CVD in the general population. Methods We incorporated participant data from 16 prospective cohorts (n = 76,481) with 37,126 measures of cystatin C and added genetic data from 43 studies (n = 252,216) with 63,292 CVD events. We used the common variant rs911119 in CST3 as an instrumental variable to investigate the causal role of cystatin C in CVD, including coronary heart disease, ischemic stroke, and heart failure. Results Cystatin C concentrations were associated with CVD risk after adjusting for age, sex, and traditional risk factors (relative risk: 1.82 per doubling of cystatin C; 95% confidence interval [CI]: 1.56 to 2.13; p = 2.12 × 10−14). The minor allele of rs911119 was associated with decreased serum cystatin C (6.13% per allele; 95% CI: 5.75 to 6.50; p = 5.95 × 10−211), explaining 2.8% of the observed variation in cystatin C. Mendelian randomization analysis did not provide evidence for a causal role of cystatin C, with a causal relative risk for CVD of 1.00 per doubling cystatin C (95% CI: 0.82 to 1.22; p = 0.994), which was statistically different from the observational estimate (p = 1.6 × 10−5). A causal effect of cystatin C was not detected for any individual component of CVD. Conclusions Mendelian randomization analyses did not support a causal role of cystatin C in the etiology of CVD. As such, therapeutics targeted at lowering circulating cystatin C are unlikely to be effective in preventing CVD