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Open AccessArticle
Substructural Connectivity Fingerprint and Extreme Entropy Machines—A New Method of Compound Representation and Analysis
Molecules 2018, 23(6), 1242; https://doi.org/10.3390/molecules23061242 (registering DOI) -
Abstract
Key-based substructural fingerprints are an important element of computer-aided drug design techniques. The usefulness of the fingerprints in filtering compound databases is invaluable, as they allow for the quick rejection of molecules with a low probability of being active. However, this method is
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Key-based substructural fingerprints are an important element of computer-aided drug design techniques. The usefulness of the fingerprints in filtering compound databases is invaluable, as they allow for the quick rejection of molecules with a low probability of being active. However, this method is flawed, as it does not consider the connections between substructures. After changing the connections between particular chemical moieties, the fingerprint representation of the compound remains the same, which leads to difficulties in distinguishing between active and inactive compounds. In this study, we present a new method of compound representation—substructural connectivity fingerprints (SCFP), providing information not only about the presence of particular substructures in the molecule but also additional data on substructure connections. Such representation was analyzed by the recently developed methodology—extreme entropy machines (EEM). The SCFP can be a valuable addition to virtual screening tools, as it represents compound structure with greater detail and more specificity, allowing for more accurate classification. Full article
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Open AccessArticle
‘I Just Want It to Be Done, Done, Done!’ Food Tracking Apps, Affects, and Agential Capacities
Multimodal Technologies Interact. 2018, 2(2), 29; https://doi.org/10.3390/mti2020029 (registering DOI) -
Abstract
Food-tracking apps constitute a major category of the thousands of food-related apps now available. They are promoted as helping users monitor and measure their food consumption to improve their health or to lose weight. In this article, I present six vignettes drawn from
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Food-tracking apps constitute a major category of the thousands of food-related apps now available. They are promoted as helping users monitor and measure their food consumption to improve their health or to lose weight. In this article, I present six vignettes drawn from interviews with Australian women about their use and non-use of food-tracking apps. The vignettes provide detailed insights into the experiences of these women and their broader sociocultural and biographical contexts. The analysis is based on feminist materialism theoretical perspectives, seeking to identify the relational connections, affective forces, and agential capacities generated in and through the human-app assemblage. The vignettes reveal that affective forces related to the desire to control and manage the body and conform to norms and ideals about good health and body weight inspire people to try food-tracking apps. However, the agential capacities promised by app developers may not be generated even when people have committed hope and effort in using the app. Frustration, disappointment, the fear of becoming too controlled, and annoyance or guilt evoked by the demands of the app can be barriers to continued and successful use. Sociocultural and biographical contexts and relational connections are also central to the capacities of human-app assemblages. Women’s ambivalences about using apps as part of efforts to control their body weight are sited within their struggles to conform to accepted ideals of physical appearance but also their awareness that these struggles may be too limiting of their agency. This analysis, therefore, draws attention to what a body can and cannot do as it comes together with food tracking apps. Full article
Open AccessArticle
Learning Landscapes: Playing the Way to Learning and Engagement in Public Spaces
Educ. Sci. 2018, 8(2), 74; https://doi.org/10.3390/educsci8020074 (registering DOI) -
Abstract
Children from under-resourced communities regularly enter formal schooling lagging behind their peers. These deficits in areas such as language development, reading readiness, and even in the kind of spatial skills that predict later mathematical knowledge, may persist throughout their lifespan. To address such
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Children from under-resourced communities regularly enter formal schooling lagging behind their peers. These deficits in areas such as language development, reading readiness, and even in the kind of spatial skills that predict later mathematical knowledge, may persist throughout their lifespan. To address such gaps, policymakers have focused largely on schooling as the great equalizer. Yet, children only spend 20% of their waking hours in school. How can developmental scientists and educators address this “other 80%” for the benefit of children’s development? One answer is the Learning Landscapes initiative, which involves crafting carefully planned play experiences that focus on learning outcomes, particularly for children and families from under-resourced communities. Playful learning, a broad pedagogical approach featuring child-directed play methods, provides a unique way to foster learning and engagement organically within the built environment. Learning Landscapes already incorporates several well-documented projects. The Ultimate Block Party brought over 50,000 people to Central Park to engage in playful learning activities. Supermarkets became hotspots for caregiver-child interaction by simply adding prompts for caregiver-child interaction through signage in everyday “trapped” experiences. Urban Thinkscape transformed a bus stop and adjacent lot into a hub for playful learning while families were waiting for public transportation. Finally, Parkopolis is a life-size human board game that fosters STEM and reasoning skills in public spaces. This paper reflects on data from these projects while reflecting on lessons learned and future directions. Full article
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Open AccessFeature PaperArticle
Fully Ab-Initio Determination of the Thermoelectric Properties of Half-Heusler NiTiSn: Crucial Role of Interstitial Ni Defects
Materials 2018, 11(6), 868; https://doi.org/10.3390/ma11060868 (registering DOI) -
Abstract
For thermoelectric applications, ab initio methods generally fail to predict the transport properties of the materials because of their inability to predict properly the carrier concentrations that control the electronic properties. In this work, a methodology to fill in this gap is applied
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For thermoelectric applications, ab initio methods generally fail to predict the transport properties of the materials because of their inability to predict properly the carrier concentrations that control the electronic properties. In this work, a methodology to fill in this gap is applied on the NiTiSn half Heusler phase. For that, we show that the main defects act as donor of electrons and are responsible of the electronic properties of the material. Indeed, the presence of Nii interstitial defects explains the experimental valence band spectrum and its associated band gap reported in the literature. Moreover, combining the DOS of the solid solutions with the determination of the energy of formation of charged defects, we show that Nii defects are also responsible of the measured carrier concentration in experimentally supposed “pure” NiTiSn compounds. Subsequently the thermoelectric properties of NiTiSn can be calculated using a fully ab initio description and an overall correct agreement with experiments is obtained. This methodology can be extended to predict the result of extrinsic doping and thus to select the most efficient dopant for specific thermoelectric applications. Full article
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Open AccessArticle
Immunisation Rates of Medical Students at a Tropical Queensland University
Trop. Med. Infect. Dis. 2018, 3(2), 52; https://doi.org/10.3390/tropicalmed3020052 (registering DOI) -
Abstract
Although medical students are at risk of contracting and transmitting communicable diseases, previous studies have demonstrated sub-optimal medical student immunity. The objective of this research was to determine the documented immunity of medical students at James Cook University to important vaccine-preventable diseases. An
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Although medical students are at risk of contracting and transmitting communicable diseases, previous studies have demonstrated sub-optimal medical student immunity. The objective of this research was to determine the documented immunity of medical students at James Cook University to important vaccine-preventable diseases. An anonymous online survey was administered thrice in 2014, using questions with categories of immunity to determine documented evidence of immunity, as well as closed-ended questions about attitudes towards the importance of vaccination. Of the 1158 medical students targeted via survey, 289 responses were included in the study (response rate 25%), of which 19 (6.6%) had documented evidence of immunity to all of the vaccine-preventable diseases surveyed. Proof of immunity was 38.4% for seasonal influenza, 47.1% for pertussis, 52.2% for measles, 38.8% for varicella, 43.7% for hepatitis A, and 95.1% for hepatitis B (the only mandatory vaccination for this population). The vast majority of students agreed on the importance of vaccination for personal protection (98.3%) and patient protection (95.9%). In conclusion, medical students have sub-optimal evidence of immunity to important vaccine-preventable diseases. Student attitudes regarding the importance of occupational vaccination are inconsistent with their level of immunity. The findings of this study were used to prompt health service and educational providers to consider their duty of care to manage the serious risks posed by occupational communicable diseases. Full article
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Open AccessReview
Emerging Characterizing Techniques in the Fine Structure Observation of Metal Halide Perovskite Crystal
Crystals 2018, 8(6), 232; https://doi.org/10.3390/cryst8060232 (registering DOI) -
Abstract
Driven by its appealing application in the energy harvesting industry, metal halide perovskite solar cells are attracting increasing attention from various fields, such as chemistry, materials, physics, and energy-related industries. While the energy conversion efficiency of the perovskite solar cell is being investigated
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Driven by its appealing application in the energy harvesting industry, metal halide perovskite solar cells are attracting increasing attention from various fields, such as chemistry, materials, physics, and energy-related industries. While the energy conversion efficiency of the perovskite solar cell is being investigated often by various research groups, the relationship between the surface structure and the property is still ambiguous and, therefore, becomes an urgent topic due to its wide application in the real environment. Recently, the fine structure characterization of perovskite crystals has been analysed by varying techniques, such as XRD, synchrotron-based grazing incidence XRD, XAFS, and STM, in addition to others. In this review article, we will summarize recent progresses in the monitoring of fine nanostructures of the surface and crystal structures of perovskite films, mainly by XAFS, XRD, and STM, focusing on the discussion of the relationship between the properties and the stability of perovskite solar cells. Furthermore, a prospective is given for the development of experimental approaches towards fine structure characterization. Full article
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Open AccessFeature PaperReview
Apolipoprotein E and Atherosclerosis: From Lipoprotein Metabolism to MicroRNA Control of Inflammation
J. Cardiovasc. Dev. Dis. 2018, 5(2), 30; https://doi.org/10.3390/jcdd5020030 (registering DOI) -
Abstract
Apolipoprotein (apo) E stands out among plasma apolipoproteins through its unprecedented ability to protect against atherosclerosis. Although best recognized for its ability to mediate plasma lipoprotein clearance in the liver and protect against macrophage foam cell formation, our recent understanding of the influence
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Apolipoprotein (apo) E stands out among plasma apolipoproteins through its unprecedented ability to protect against atherosclerosis. Although best recognized for its ability to mediate plasma lipoprotein clearance in the liver and protect against macrophage foam cell formation, our recent understanding of the influence that apoE can exert to control atherosclerosis has significantly widened. Among apoE’s newfound athero-protective properties include an ability to control exaggerated hematopoiesis, blood monocyte activation and aortic stiffening in mice with hyperlipidemia. Mechanisms responsible for these exciting new properties extend beyond apoE’s ability to prevent cellular lipid excess. Rather, new findings have revealed a role for apoE in regulating microRNA-controlled cellular signaling in cells of the immune system and vascular wall. Remarkably, infusions of apoE-responsive microRNA mimics were shown to substitute for apoE in protecting against systemic and vascular inflammation to suppress atherosclerosis in mice with hyperlipidemia. Finally, more recent evidence suggests that apoE may control the release of microvesicles that could modulate cellular signaling, inflammation and atherosclerosis at a distance. These exciting new findings position apoE within the emerging field of intercellular communication that could introduce new approaches to control atherosclerosis cardiovascular disease. Full article
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