University of Roehampton

Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.

The novel coronavirus disease (COVID-19) outbreak, caused by SARS-CoV-2, represents the greatest medical challenge in decades. We provide a comprehensive review of the clinical course of COVID-19, its comorbidities, and mechanistic considerations for future therapies. While COVID-19 primarily affects the lungs, causing interstitial pneumonitis and severe acute respiratory distress syndrome (ARDS), it also affects multiple organs, particularly the cardiovascular system. Risk of severe infection and mortality increase with advancing age and male sex. Mortality is increased by comorbidities: cardiovascular disease, hypertension, diabetes, chronic pulmonary disease, and cancer. The most common complications include arrhythmia (atrial fibrillation, ventricular tachyarrhythmia, and ventricular fibrillation), cardiac injury [elevated highly sensitive troponin I (hs-cTnI) and creatine kinase (CK) levels], fulminant myocarditis, heart failure, pulmonary embolism, and disseminated intravascular coagulation (DIC). Mechanistically, SARS-CoV-2, following proteolytic cleavage of its S protein by a serine protease, binds to the transmembrane angiotensin-converting enzyme 2 (ACE2) -a homologue of ACE-to enter type 2 pneumocytes, macrophages, perivascular pericytes, and cardiomyocytes. This may lead to myocardial dysfunction and damage, endothelial dysfunction, microvascular dysfunction, plaque instability, and myocardial infarction (MI). While ACE2 is essential for viral invasion, there is no evidence that ACE inhibitors or angiotensin receptor blockers (ARBs) worsen prognosis. Hence, patients should not discontinue their use. Moreover, renin-angiotensin-aldosterone system (RAAS) inhibitors might be beneficial in COVID-19. Initial immune and inflammatory responses induce a severe cytokine storm [interleukin (IL)-6, IL-7, IL-22, IL-17, etc.] during the rapid progression phase of COVID-19. Early evaluation and continued monitoring of cardiac damage (cTnI and NT-proBNP) and coagulation (D-dimer) after hospitalization may identify patients with cardiac injury and predict COVID-19 complications. Preventive measures (social distancing and social isolation) also increase cardiovascular risk. Cardiovascular considerations of therapies currently used, including remdesivir, chloroquine, hydroxychloroquine, tocilizumab, ribavirin, interferons, and lopinavir/ritonavir, as well as experimental therapies, such as human recombinant ACE2 (rhACE2), are discussed.

The evaluation of rate of force development during rapid contractions has recently become quite popular for characterising explosive strength of athletes, elderly individuals and patients. The main aims of this narrative review are to describe the neuromuscular determinants of rate of force development and to discuss various methodological considerations inherent to its evaluation for research and clinical purposes. Rate of force development (1) seems to be mainly determined by the capacity to produce maximal voluntary activation in the early phase of an explosive contraction (first 50-75 ms), particularly as a result of increased motor unit discharge rate; (2) can be improved by both explosive-type and heavy-resistance strength training in different subject populations, mainly through an improvement in rapid muscle activation; (3) is quite difficult to evaluate in a valid and reliable way. Therefore, we provide evidence-based practical recommendations for rational quantification of rate of force development in both laboratory and clinical settings.

This paper explores the scientific evidence that has been gathered on the contributions and benefits of physical education and sport (PES) in schools for both children and for educational systems. Research evidence is presented in terms of children's development in a number of domains: physical, lifestyle, affective, social, and cognitive. The review suggests that PES have the potential to make significant and distinctive contributions to development in each of these domains. It is suggested that PES have the potential to make distinctive contributions to the development of children's fundamental movement skills and physical competences, which are necessary precursors of participation in later lifestyle and sporting physical activities. They also, when appropriately presented, can support the development of social skills and social behaviors, self-esteem and proschool attitudes, and, in certain circumstances, academic and cognitive development. The review also stresses that many of these benefits will not necessarily result from participation, per se; the effects are likely to be mediated by the nature of the interactions between students and their teachers, parents, and coaches who work with them. Contexts that emphasize positive experiences, characterized by enjoyment, diversity, and the engagement of all, and that are managed by committed and trained teachers and coaches, and supportive and informed parents, significantly influence the character of these physical activities and increase the likelihood of realizing the potential benefits of participation.

This study examined the structure, distribution, and correlates of a new measure of self-reported callous-unemotional (CU) traits in 1,443 adolescents (774 boys, 669 girls) between the ages of 13 to 18 years. The Inventory of Callous-Unemotional Traits was subjected to exploratory factor analysis and confirmatory factor analysis. Exploratory factor analysis produced three factors: callousness, uncaring, and unemotional. Fit indexes suggested that the three-factor model, with a single higher-order factor, represented a satisfactory solution for the data. This factor structure fits well for both boys and girls. CU traits correlated significantly with measures of conduct problems and psychosocial impairment. Furthermore, the traits showed predicted associations with sensation seeking and the Big Five personality dimensions, supporting the construct validity of the measure of CU traits.

The paper explores ideological conceptions of management, especially ‘new managerialism’, with particular reference to their role in the reform of higher education. It is suggested that attempts to reform public services in general are political as well as technical, though there is no single unitary ideology of ‘new managerialism’. Whilst some argue that managers have become a class and have particular interests, this may not be so for all public services. The arguments presented are illustrated by data taken from a recent research project on the management of UK higher education. It is suggested that managers in public service organisations such as universities do not constitute a class. However, as in the case of manager‐academics, managing a contemporary public service such as higher education may involve taking on the ideologies and values of ‘new managerialism’, and for some, embracing these. So management ideologies do seem to serve the interests of manager‐academics and help cement relations of power and dominance, even in contexts like universities which were not traditionally associated with the dominance of management.

This article draws on case studies of nine working-class students at Southern, an elite university. 1 It attempts to understand the complexities of identities in flux through Bourdieu’s notions of habitus and field. Bourdieu (1990a) argues that when an individual encounters an unfamiliar field, habitus is transformed. He also writes of how the movement of habitus across new, unfamiliar fields results in ‘a habitus divided against itself ’ (Bourdieu, 1999a). Our data suggest more nuanced understandings in which the challenge of the unfamiliar results in a range of creative adaptations and multi-faceted responses. They display dispositions of self-scrutiny and self-improvement — almost ‘a constant fashioning and re-fashioning of the self ’ but one that still retains key valued aspects of a working-class self. Inevitably, however, there are tensions and ambivalences, and the article explores these, as well as the very evident gains for working-class students of academic success in an elite HE institution.

This academic review critically examines the theoretical and empirical bases of claims made for the educational benefits of physical education and school sport (PESS). An historical overview of the development of PESS points to the origins of claims made in four broad domains: physical, social, affective and cognitive. Analysis of the evidence suggests that PESS has the potential to make contributions to young people’s development in each of these domains. Unsurprisingly, perhaps, there is suggestive evidence of a distinctive role for PESS in the acquisition and development of children’s movement skills and physical competence. It can be argued that these are necessary, if not deterministic conditions of engagement in lifelong physical activity. In the social domain, there is sufficient evidence to support claims of positive benefits for young people. Importantly, benefits are mediated by environmental and contextual factors such as leadership, the involvement of young people in decision‐making, an emphasis on social relationships, and an explicit focus on learning processes. In the affective domain, too, engagement in physical activity has been positively associated with numerous dimensions of psychological and emotional development, yet the mechanisms through which these benefits occur are less clear. Likewise, the mechanisms by which PESS might contribute to cognitive and academic developments are barely understood. There is, however, some persuasive evidence to suggest that physical activity can improve children’s concentration and arousal, which might indirectly benefit academic performance. In can be concluded that many of the educational benefits claimed for PESS are highly dependent on contextual and pedagogic variables, which leads us to question any simple equations of participation and beneficial outcomes for young people. In the final section, therefore, the review raises questions about whether PESS should be held accountable for claims made for educational benefits, and about the implications of accountability.

The study of school bullying has recently assumed an international dimension, but is faced with difficulties in finding terms in different languages to correspond to the English word bullying. To investigate the meanings given to various terms, a set of 25 stick-figure cartoons was devised, covering a range of social situations between peers. These cartoons were shown to samples of 8- and 14-year-old pupils (N = 1,245; n = 604 at 8 years, n = 641 at 14 years) in schools in 14 different countries, who judged whether various native terms cognate to bullying, applied to them. Terms from 10 Indo-European languages and three Asian languages were sampled. Multidimensional scaling showed that 8-year-olds primarily discriminated nonaggressive and aggressive cartoon situations; however, 14-year-olds discriminated fighting from physical bullying, and also discriminated verbal bullying and social exclusion. Gender differences were less appreciable than age differences. Based on the 14-year-old data, profiles of 67 words were then constructed across the five major cartoon clusters. The main types of terms used fell into six groups: bullying (of all kinds), verbal plus physical bullying, solely verbal bullying, social exclusion, solely physical aggression, and mainly physical aggression. The findings are discussed in relation to developmental trends in how children understand bullying, the inferences that can be made from cross-national studies, and the design of such studies.

AIMS: The study aims to determine the importance of music to adolescents in England, and investigates why they listen to and perform music. SAMPLE: A total of 2465 adolescents (1149 males; 1266 females; 50 participants did not state their sex) between 13 and 14 years of age who were attending Year 9 at one of 22 secondary schools in the North Staffordshire region of England. METHOD: A questionnaire asked participants (a) about their degree of involvement with musical activities; (b) to rate the importance of music relative to other activities; and (c) to rate the importance of several factors that might determine why they and other people of their age and sex might listen to/perform pop and classical music. RESULTS: Responses indicated that i) over 50% of respondents either played an instrument currently or had played regularly before giving up, and the sample listened to music for an average of 2.45 hours per day; ii) listening to music was preferred to other indoor activities but not to outdoor activities; iii) listening to/playing pop music has different perceived benefits to listening to/playing classical music; iv) responses to suggested reasons for listening to music could be grouped into three factors; and v) responses to suggested reasons for playing music could be grouped into four factors. CONCLUSIONS: These results indicate that music is important to adolescents, and that this is because it allows them to (a) portray an 'image' to the outside world and (b) satisfy their emotional needs.

Results from recent event-related brain potential (ERP) studies investigating brain processes involved in the detection and analysis of emotional facial expression are reviewed. In all experiments, emotional faces were found to trigger an increased ERP positivity relative to neutral faces. The onset of this emotional expression effect was remarkably early, ranging from 120 to 180ms post-stimulus in different experiments where faces were either presented at fixation or laterally, and with or without non-face distractor stimuli. While broadly distributed positive deflections beyond 250ms post-stimulus have been found in previous studies for non-face stimuli, the early frontocentrally distributed phase of this emotional positivity is most likely face-specific. Similar emotional expression effects were found for six basic emotions, suggesting that these effects are not primarily generated within neural structures specialised for the automatic detection of specific emotions. Expression effects were eliminated when attention was directed away from the location of peripherally presented emotional faces, indicating that they are not linked to pre-attentive emotional processing. When foveal faces were unattended, expression effects were attenuated, but not completely eliminated. It is suggested that these ERP correlates of emotional face processing reflect activity within a neocortical system where representations of emotional content are generated in a task-dependent fashion for the adaptive intentional control of behaviour. Given the early onset of the emotion-specific effects reviewed here, it is likely that this system is activated in parallel with the ongoing evaluation of emotional content in the amygdala and related subcortical brain circuits.

Abstract This paper sets out an argument and approach for moving beyond a primarily arts‐based conceptualization of cultural capital, as has been the tendency within Bourdieusian approaches to date. We advance the notion that, in contemporary society, scientific forms of cultural and social capital can command a high symbolic and exchange value. Our previous research [Archer et al. (2014) Journal of Research in Science Teaching 51, 1–30] proposed the concept of “science capital” (science‐related forms of cultural and social capital) as a theoretical lens for explaining differential patterns of aspiration and educational participation among young people. Here, we attempt to theoretically, methodologically, and empirically advance a discussion of how we might conceptualize science capital and how this might be translated into a survey tool for use with students. We report on findings from a survey conducted with 3658 secondary school students, aged 11–15 years, in England. Analysis found that science capital was unevenly spread across the student population, with 5% being classified as having “high” science capital and 27% “low” science capital. Analysis shows that levels of science capital (high, medium, or low) are clearly patterned by cultural capital, gender, ethnicity, and set (track) in science. Students with high, medium, or low levels of science capital also seem to have very different post‐16 plans (regarding studying or working in science) and different levels of self‐efficacy in science. They also vary dramatically in terms of whether they feel others see them as a “science person.” The paper concludes with a discussion of conceptual and methodological issues and implications for practice. © 2015 The Authors. Journal of Research in Science Teaching Published by Wiley Periodicals, Inc. J Res Sci Teach 52: 922–948, 2015.

Tests for the measurement of language abilities must be constructed according to a coherent validity framework based on the latest developments in theory and practice. This innovative book, by a world

Polyunsaturated fatty acids (PUFAs) are structural components of membrane phospholipids, and influence cellular function via effects on membrane properties, and also by acting as a precursor pool for lipid mediators. These lipid mediators are formed via activation of pathways involving at least one step of dioxygen-dependent oxidation, and are consequently called oxylipins. Their biosynthesis can be either enzymatically-dependent, utilising the promiscuous cyclooxygenase, lipoxygenase, or cytochrome P450 mixed function oxidase pathways, or nonenzymatic via free radical-catalyzed pathways. The oxylipins include the classical eicosanoids, comprising prostaglandins, thromboxanes, and leukotrienes, and also more recently identified lipid mediators. With the advent of new technologies there is growing interest in identifying these different lipid mediators and characterising their roles in health and disease. This review brings together contributions from some of those at the forefront of research into lipid mediators, who provide brief introductions and summaries of current understanding of the structure and functions of the main classes of nonclassical oxylipins. The topics covered include omega-3 and omega-6 PUFA biosynthesis pathways, focusing on the roles of the different fatty acid desaturase enzymes, oxidized linoleic acid metabolites, omega-3 PUFA-derived specialized pro-resolving mediators, elovanoids, nonenzymatically oxidized PUFAs, and fatty acid esters of hydroxy fatty acids.

This study examines the prevalence of loneliness amongst older people in Great Britain, and makes comparisons with the findings of studies undertaken during the last five decades. In addition, the risk factors for loneliness are examined using a conceptual model of vulnerability and protective factors derived from a model of depression. Loneliness was measured using a self-rating scale, and measures of socio-demographic status and health/social resources were included. Interviews were undertaken with 999 people aged 65 or more years living in their own homes, and the sample was broadly representative of the population in 2001. Among them the prevalence of ‘severe loneliness’ was seven per cent, indicating little change over five decades. Six independent vulnerability factors for loneliness were identified: marital status, increases in loneliness over the previous decade, increases in time alone over the previous decade; elevated mental morbidity; poor current health; and poorer health in old age than expected. Advanced age and possession of post-basic education were independently protective of loneliness. From this evidence we propose that there are three loneliness pathways in later life: continuation of a long-established attribute, late-onset loneliness, and decreasing loneliness. Confirmation of the different trajectories suggests that policies and interventions should reflect the variability of loneliness in later life, for undifferentiated responses may be neither appropriate nor effective.

Employability has become, and is likely to continue to be, a major issue for a variety of stakeholders in higher education. The article examines three competing perspectives on employability, termed here as the ‘possessive’, ‘positioning’ and ‘processual’ approaches. The first of these, based on notions of skills and attributes, dominates the policy and practice discourse but, it is argued, is deeply flawed in theoretical terms. The second perspective, based on social positioning theory, is shown to be more in accord with the evidence of employment outcomes, but tends, arguably, to lead to a ‘counsel of despair’. The processual perspective is then presented, particularly focusing on the concept of graduate identity. The article argues that this is theoretically robust, is supported by empirical evidence, and provides a sound basis for curriculum and other forms of intervention to enhance graduate employability.

An animal's behaviour is a response to its environment and physiological condition, and as such, gives vital clues as to its well-being, which is highly relevant in conservation issues. Behaviour can generally be typified by body motion and body posture, parameters that are both measurable using animal-attached accelerometers. Interpretation of acceleration data, however, can be complex, as the static (indicative of posture) and dynamic (motion) components are derived from the total acceleration values, which should ideally be recorded in all 3-dimensional axes. The principles of triaxial accelerometry are summarised and discussed in terms of the commonalities that arise in patterns of acceleration across species that vary in body pattern, life-history strategy, and the medium they inhabit. Using tri-axial acceleration data from deployments on captive and free-living animals (n = 12 species), behaviours were identified that varied in complexity, from the rhythmic patterns of locomotion, to feeding, and more variable patterns including those relating to social interactions. These data can be combined with positional information to qualify patterns of area-use and map the distribution of target behaviours. The range and distribution of behaviour may also provide insight into the transmission of disease. In this way, the measurement of tri-axial acceleration can provide insight into individual and population level processes, which may ultimately influence the effectiveness of conservation practice.

BACKGROUND: The impact of social isolation and loneliness on health risk may be mediated by a combination of direct biological processes and lifestyle factors. This study tested the hypothesis that social isolation and loneliness are associated with less objective physical activity and more sedentary behavior in older adults. METHODS: Wrist-mounted accelerometers were worn over 7 days by 267 community-based men (n = 136) and women (n = 131) aged 50-81 years (mean 66.01), taking part in the English Longitudinal Study of Ageing (ELSA; wave 6, 2012-13). Associations between social isolation or loneliness and objective activity were analyzed using linear regressions, with total activity counts and time spent in sedentary behavior and light and moderate/vigorous activity as the outcome variables. Social isolation and loneliness were assessed with standard questionnaires, and poor health, mobility limitations and depressive symptoms were included as covariates. RESULTS: Total 24 h activity counts were lower in isolated compared with non-isolated respondents independently of gender, age, socioeconomic status, marital status, smoking, alcohol consumption, self-rated health, limiting longstanding illness, mobility limitations, depressive symptoms, and loneliness (β = - 0.130, p = 0.028). Time spent in sedentary behavior over the day and evening was greater in isolated participants (β = 0.143, p = 0.013), while light (β = - 0.143, p = 0.015) and moderate/vigorous (β = - 0.112, p = 0.051) physical activity were less frequent. Physical activity was greater on weekdays than weekend days, but associations with social isolation were similar. Loneliness was not associated with physical activity or sedentary behavior in multivariable analysis. CONCLUSIONS: These findings suggest that greater social isolation in older men and women is related to reduced everyday objective physical activity and greater sedentary time. Differences in physical activity may contribute to the increased risk of ill-health and poor wellbeing associated with isolation.

This article contributes to the growing debate on intersectionality by proposing a theoretical framing which attends to different levels of analysis in terms of what is being referred to (social categories or concrete social relations); societal arenas of investigation; and historicity (processes and outcomes). It discusses questions of social ontology, categories, groupings and more concrete social relations relating to boundaries and hierarchies in social life. The article presents a particular analytical sensitivity which attends to the dialogical nature of social relations, the centrality of power and social hierarchy, and the importance of locating these within spatial and temporal contexts.

Factors influencing the morbidity and mortality associated with viremic hepatitis C virus (HCV) infection change over time and place, making it difficult to compare reported estimates. Models were developed for 17 countries (Bahrain, Bulgaria, Cameroon, Colombia, Croatia, Dominican Republic, Ethiopia, Ghana, Hong Kong, Jordan, Kazakhstan, Malaysia, Morocco, Nigeria, Qatar and Taiwan) to quantify and characterize the viremic population as well as forecast the changes in the infected population and the corresponding disease burden from 2015 to 2030. Model inputs were agreed upon through expert consensus, and a standardized methodology was followed to allow for comparison across countries. The viremic prevalence is expected to remain constant or decline in all but four countries (Ethiopia, Ghana, Jordan and Oman); however, HCV-related morbidity and mortality will increase in all countries except Qatar and Taiwan. In Qatar, the high-treatment rate will contribute to a reduction in total cases and HCV-related morbidity by 2030. In the remaining countries, however, the current treatment paradigm will be insufficient to achieve large reductions in HCV-related morbidity and mortality.