bluuebunny/crossref_metadata_2025 huggingface dataset:
Genetic constraints and possible mechanism of gold mineralization within the carbonaceous metasedimentary units of the Dalma volcano‐sedimentary belt, North Singhbhum Mobile Belt, eastern India: Implications from pyrite geochemistry and carbon and sulfur isotope studies
Authors: Khatun Mousoma , Singh Sahendra , Chakravarti Rajarshi , Venkatesh Akella Satya
Published: December 2019

In the present work, gold‐bearing carbonaceous phyllites in the Dalma volcano‐sedimentary belt (DVSB), occupying the central region of the North Singhbhum Mobile Belt in eastern India were studied to understand the nature and mode of occurrence of gold mineralization. We propose that the protolith of the carbonaceous phyllites, that is, organic‐rich black shale, was the major source of Au in the phyllite‐hosted gold mineralization reported from the DVSB. LA‐ICP‐MS analysis of pyrite in this study reveals elevated Au contents in the early‐formed sedimentary pyrite (syngenetic and diagenetic pyrite). Trace element systematics confirms the presence of invisible Au with in the sedimentary pyrite as solid solution (invisible gold). Petrographical evidences suggest a close spatial relationship of Au‐enriched pyrite and carbonaceous material. Stable carbon isotope values confirm the organic nature of the carbonaceous matter. Further, the high organic carbon content of these samples falls well within the favourable range of an auriferous carbonaceous host rock. These evidences suggest that the organic carbon played a key role in fixation of gold in the carbonaceous shales. Subsequent diagenesis resulted in the release of Au from the organic matter and its incorporation onto the coeval sedimentary pyrite. Field observations and reports by previous workers indicate that these rocks were subjected to a late‐stage metamorphic/hydrothermal event. Paragenesis of pyrite coupled with its trace element systematics reveals that this late‐stage event resulted in the formation of younger euhedral pyrite and pyrrhotite and released invisible gold from the pre‐existing sedimentary pyrite followed by its precipitation in the quartz reefs. Based on these studies, we propose a two‐stage model of gold mineralization, wherein gold was initially incorporated in black shale‐hosted sedimentary pyrite and later released and precipitated in quartz veins.
The relation between children's aerobic fitness and executive functions: A systematic review
Authors: Van Waelvelde Hilde , Vanden Wyngaert Karsten , Mariën Tineke , Baeyens Dieter , Calders Patrick
Published: December 2019

A beneficial effect of physical activity on cognitive functioning is supposed, although to a certain extent, literature remains inconsistent. Furthermore, the mediating effect of aerobic fitness on this association remains unclear, especially in children. This review presents data from 26 articles on the relation between aerobic fitness and executive functions (i.e., inhibition, working memory, and cognitive flexibility) in prepubertal children (6–12 years). The qualitative synthesis was complicated by the use of diverse outcome measures to evaluate executive functions and the inconsistent inclusion of confounders. In general, cross‐sectional studies reported enhanced executive functioning in children with higher aerobic fitness levels. Only three intervention studies with inconclusive results were retrieved. Whereas a beneficial effect of aerobic fitness on executive functioning in children is often supposed, the available research does not allow to draw a causal conclusion. Good quality randomized‐controlled trials are necessary.

Highlights

This study reviewed the supposed mediating effect of aerobic fitness on the positive association between physical activity and executive functioning.

Three intervention studies and 23 cross‐sectional studies confirmed a positive correlation between aerobic fitness and certain measures of executive functioning.

A causal conclusion about the beneficial effect of aerobic fitness on executive functioning cannot be drawn from this review.
A computational insight into the molecular interactions of chlorpyrifos and its degradation products with the human progesterone receptor leading to endocrine disruption
Authors: Hazarika Jnyandeep , Ganguly Mausumi , Mahanta Rita
Published: December 2019

Chlorpyrifos (CPF) is a widely used pesticide effective against a large number of target pests, which is used by farmers to protect food crops. Based on earlier epidemiologic reports, which indicate that CPF might interfere with the progesterone signaling pathway and can affect conception, the present study was undertaken to evaluate the binding interaction of CPF with the human progesterone receptor (hPR). Progesterone is one of the important hormones of the reproductive system and through its receptor, PR, the progesterone signaling pathway regulates important reproductive functions including reproductive cyclicity and initiation and continuation of pregnancy. The binding interactions of four major degradation products of CPF, viz. chlorpyrifos‐oxon (CPYO), des‐ethyl chlorpyrifos (DEC), 3,5,6‐trichloro‐2‐methoxypyridine (TMP), 3,5,6‐trichloro‐2‐pyridinol (TCP), were also studied to evaluate the possibility of endocrine disruption caused by these metabolites. Docking studies revealed that CPF, CPYO, and DEC were able to involve important interacting amino acid residues of the hPR during molecular interactions and are capable of competing with progesterone. Thus, CPF and its degradation products can act as potential xenoligands for the hPR and can disrupt normal progesterone signaling pathway.
Heteroannulation of 2‐amino‐6‐thioxouracil: A new access for the synthesis of fused pyrimidine derivatives
Authors: El‐Sayed Hassan A. , Assy Mohamed G. , Mahmoud Weam M. , El‐Sheakh Aly A. , Morsy Hesham A.
Published: December 2019

In current work, heteroannulation of 2‐amino‐6‐thioxouracil to new fused pyrimidine scaffolds is described, where pyrimidine 1 undergoes cyclocondensation with pyruvic acid derivative 2 and ninhydrin (6) to furnish thiopyranopyrimidine 5 and thienopyrimidine 8, respectively. Alkylation of aminopyrimidine 1 with benzyl chloride consumed two moles to form S‐ and N‐alkylated product 9. Subjecting compound 9 to aminolysis with aniline derivatives resulted in 4‐aminopyrimidine 10a,b through Dimorth rearrangement. Furthermore, the addition of cyclic enamine 10a,b to ninhydrin and benzoyl isothiocyanate produced pyrimidine derivatives 12a,b and 14. Finally, the addition of enamenic carbon of 10a,b to polarized systems 2 or 18 afforded the pyrido[2,3‐d]pyrimidines 17 and 21a‐d in moderate to good yield.
Microwave‐assisted synthesis of triazole derivatives conjugated with piperidine as new anti‐enzymatic agents
Authors: Virk Naeem A. , Rehman Aziz‐ur‐ , Abbasi Muhammad A. , Siddiqui Sabahat Z. , Iqbal Javed , Rasool Shahid , Khan Shafi U. , Htar Thet T. , Khalid Hira , Laulloo Sabina J. , Ali Shah Syed A.
Published: December 2019

The current study was aimed for the study of piperidine‐based triazole compounds for their biological potential against various enzymes. A novel library of compounds, 9a‐r, having piperidine, 1,2,4‐triazole, and propanamides was synthesized through consecutive steps including the formation of sulfonamide, hydrazide, 1,2,4‐triazole, and thio‐ether. Initially, 4‐methoxybenzenesulfonyl chloride (1) and ethyl isonipecotate (2) were utilized to develop ethyl 1‐(4‐methoxyphenylsulfonyl)‐4‐piperidinecarboxylate (3). The product 3 was converted into respective hydrazide (4) which was further cyclized into 1,2,4‐triazole (5) nucleus. A series of propanamides, 8a‐r, were synthesized from different amines, 6a‐r. These electrophiles, 8a‐r, were reacted with compound 5 under conventional and microwave‐assisted protocols to acquire the library of hybrids, 9a‐r. The structural confirmations were availed by 1H‐NMR, 13C‐NMR, and IR techniques. The whole series was evaluated for biological potential against acetylcholinesterase (AChE) and α‐glucosidase enzymes. The biological evaluation ranges low to high in potential for different compounds based on the structural variations of synthesized compounds. Almost all the compounds remained active against both the enzymes except a few ones. The bovine serum albumin (BSA) binding study demonstrated the flow of drug in the body, and the docking study explained the interactions responsible for active behavior of synthesized compounds.
Changes in the etiology of viral lower respiratory tract infections in hospitalized children in Wenzhou, China: 2008‐2017
Authors: Wen Shunhang , Yu Mengfei , Zheng Guifeng , Lv Fangfang , Chen Xiaofang , Lin Li , Li Changchong , Zhang Hailin
Published: December 2019

This study investigated the seasonality and secular trends in the etiology of viral lower respiratory tract infections (LRTIs) among hospitalized children in Wenzhou, southeastern China. A retrospective review was conducted concerning viral LRTIs in children hospitalized at a university hospital between January 1, 2008 and December 31, 2017. Direct immunofluorescence was used to detect respiratory syncytial virus (RSV), adenovirus (AdV), influenza A virus (Inf A), influenza B virus (Inf B), and human parainfluenza virus types 1 to 3 (hPIV1‐3). Of 89 898 children tested, at least one viral respiratory pathogen was identified in 25.6% and multiple pathogens were identified in 0.4%. RSV (17.6%), hPIV3 (4.0%), and AdV (2.2%) were the most frequently detected pathogens. The proportion of positive samples varied with age and was the highest in children aged  <6 months (36.2%). Seasonal differences were observed in RSV, AdV, Inf A, Inf B, hPIV1, and hPIV3 infections. There was a declining trend in the proportion of positive samples over time, primarily due to a decrease in RSV and hPIV3 infections. RSV, hPIV3, and AdV were the most common viral respiratory pathogens identified among hospitalized children with LRTIs. The distribution of viruses varied with age and season.
The impact of alloplast and allograft on bone homeostasis: Orthodontic tooth movement into regenerated bone
Authors: Klein Yehuda , Kunthawong Natthapong , Fleissig Omer , Casap Nardi , Polak David , Chaushu Stella
Published: December 2019

Background

The aim of the study is to examine bone healing following augmentation with allograft or β‐tricalcium phosphate (β‐TCP) and evaluate orthodontic tooth movement (OTM) into the augmented sites.

Methods

The study included two parts. Part I included the alveolar bone regeneration model. Osseous defects were created by extraction of the maxillary first molars in C57BL/6 mice, and the sockets were filled with allograft, β‐TCP, or left unfilled (n = 6/group). Mouse allograft was prepared by a novel method using long bones. Maxillae were collected at 2, 4, and 6 weeks for microcomputed tomography (μCT) and histological analysis. In Part II, OTM was performed after full bone healing, through grafted and unfilled sockets (n = 10/group), and the second molar shift was assessed using μCT.

Results

Bone volume and trabeculation were reduced in β‐TCP compared with allograft and non‐grafted groups at 2 and 4 weeks post‐grafting, but similar at 6 weeks. Graft particles could be detected at 2 weeks post‐grafting for β‐TCP, and at 2 and 4 weeks for allograft. Increased osteoclasts’ presence was observed in the β‐TCP group at 2 and 4 weeks compared with allograft and control. OTM was similar in the two graft groups, but impaired versus the non‐grafted controls.

Conclusion

β‐TCP and allograft induce full normal healing but alter OTM into the regenerated sites.
Exogenous β‐aminobutyric acid application attenuates Aspergillus decay, minimizes aflatoxin B1 accumulation, and maintains nutritional quality in fresh‐in‐hull pistachio kernels
Authors: Aghdam Morteza Soleimani , Luo Zisheng , Aminian‐Dehkordi Roghayeh , Jannatizadeh Abbasali , Farmani Boukaga , Younessi‐Hamzekhanlu Mehdi , Ahmadpour Abdollah , Razavi Farhang
Published: December 2019

BACKGROUND

Pistachio fruits suffer from postharvest decay, caused by Aspergillus flavus. This results in aflatoxin B1 (AFB1) accumulation in kernels, which is hazardous for human health due to its carcinogenic activity. In this study, the mechanism used by exogenous β‐aminobutyric acid (BABA) treatment for attenuating Aspergillus decay, minimizing aflatoxin B1 (AFB1) accumulation, and maintaining nutritional quality in fresh‐in‐hull pistachio kernels, infected by A. flavus during storage at 25 °C for 18 days, was investigated.

RESULT

Results of an in vivo assay showed that the spore germination and germ tube elongation of A. flavus was repressed by BABA treatment at 7.5 mM. Aspergillus decay accompanied by AFB1 accumulation was also minimized in fresh‐in‐hull pistachio kernels treated with BABA at 7.5 mM and infected by A. flavus. Fresh‐in‐hull pistachio kernels, infected by A. flavus, treated with BABA at 7.5 mM, also exhibited higher phenol and flavonoid accumulation and 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) scavenging capacity accompanied by higher phenylalanine ammonia lyase (PAL) enzyme activity.

CONCLUSION

Promoting phenylpropanoid pathway activity with higher PAL enzyme activity in fresh‐in‐hull pistachio kernels treated with BABA may not only reduce Aspergillus decay in kernels by cell wall fortification but also may be favorable for maintaining the kernels’ nutritional quality through its effects on ROS scavenging capacity. As oxidative stress, represented by ROS accumulation, is responsible for A. flavus growth and AFB1 accumulation, higher phenol and flavonoid accumulation in fresh‐in‐hull pistachio kernels treated with BABA may be beneficial for attenuating Aspergillus decay and minimizing AFB1 accumulation. © 2019 Society of Chemical Industry
The impact of leader roles on cross‐border knowledge management and the development of boundaryless business models: A case study of Thai construction companies
Authors: Smuttrasen Kanlayakorn , Heo Dongcheol
Published: December 2019

Knowledge management (KM) is a wide‐ranging concept that includes the acquisition, sharing, creation, and application of knowledge in a single, or group of, associated organisations. There are various kinds of KM models developed in business innovation. However, the significance of KM becomes apparent in the ever more complicated and competitive environment. Although these business models comprise a range of conflicting or ambiguous definitions and conceptualisations, they hold in common the importance of knowledge and, by extension, KM in achieving the strategic and operational goals of the redefined business model. Using a qualitative study, this study investigates the impact of leader roles on the practice of cross‐border KM and boundaryless business model development. A series of in‐depth interviews were conducted with managers, senior engineers, and junior engineers working in four internationalising construction companies in Thailand (n= 33). A directed qualitative content analysis was used. The study identified a several leadership roles that contributed to KM across borders, including vocal support for KM, policy formation, sharing and facilitating knowledge sharing, communicating about KM requirements, and the direction and monitoring of KM activities. However, the managers in this study have not effectively fulfilled most of these roles.
Five‐year soil moisture response of typical cultivated grasslands in a semiarid area: Implications for vegetation restoration
Authors: Dang Zhi‐Qiang , Huang Ze , Tian Fu‐Ping , Liu Yu , López‐Vicente Manuel , Wu Gao‐Lin
Published: December 2019

Soil water deficit is one of the important abiotic stresses affecting vegetation restoration. The magnitude and spatiotemporal dynamics of soil water content (SWC) provide basic guidance for optimal vegetation restoration. In a semiarid Chinese area, the changes in the soil water storage (SWS) of five cultivated grasslands and one wasteland were observed, to evaluate the water consumption at different soil depths (0–100 cm), from 2008 to 2012. The plants of the three leguminous species consumed more water in deep soil layers (80–100 cm) and produced more aboveground biomass than the plants of the two gramineous species. The gramineous plants mainly consumed shallow soil water (0 ≤ 30 cm). The soil water deficit in the whole soil profile of Medicago sativa grassland (43–48%) was significantly higher than the deficit of the gramineous grasslands (p < .05). After 5 years of planting, the SWC of Agropyron cristatum grassland (21%) was the highest in the 20‐ to 80‐cm soil layer. The variation of SWS in M. sativa grassland did not significantly differ during this period, although its mean value was 28% lower than the value in A. cristatum grassland (181 mm). At the end of the experiment, leguminous grasslands caused a serious soil water shortage deficit in the 80‐ to 100‐cm soil layers. These results underscore that vegetation type determines the vertical distribution of soil water deficit, particularly in deep layers. To promote long‐term sustainability of water resources, planting A. cristatum may be a good choice for early grassland restoration in arid areas.
Effects of environmentally relevant concentrations of microplastic fibers on Pacific mole crab (Emerita analoga) mortality and reproduction
Authors: Horn Dorothy A. , Granek Elise F. , Steele Clare L.
Published: December 2019

Microplastics are ubiquitous in marine systems; however, knowledge of the effects of these particles on marine fauna is limited. Ocean‐borne plastic debris accumulates in littoral ecosystems worldwide, and invertebrate infauna inhabiting these systems can ingest small plastic particles and fibers, mistaking them for food. We examined the effect of microplastic fibers on physiological and reproductive outcomes in a nearshore organism by exposing Pacific mole crabs (Emerita analoga) to environmentally relevant concentrations of microsized polypropylene rope fibers. We compared adult gravid female crab mortality, reproductive success, and embryonic developmental rates between microfiber‐exposed and control crabs. Pacific mole crabs exposed to polypropylene rope had increased adult crab mortality, and decreased retention of egg clutches, causing variability in embryonic development rates. These effects of microplastic ingestion on a nearshore prey species have implications for predators such as surf perf and shore birds, as plastic use, and resultant microplastic presence in nearshore environments increases. Microplastics are ubiquitous in marine and sandy beach environments, posing a significant threat to the marine organisms that reside therein. The most predominant classification of microplastics found have been microfibers. Although a number of biological effects of microplastics have been measured, with documented effects on growth, little research has examined how microplastic fibers affect reproductive output and subsequent development of offspring. We examined the effects of exposure to microfibers on adult mortality, reproductive output, and embryonic development of the filter feeding Pacific mole crab (E. analoga), a dominant infaunal organism on sandy beaches. We demonstrate the effects of microplastic ingestion on mole crab mortality and embryonic development, filling a gap in the current knowledge on the impact of microplastics.
It might be ethical, but I won't buy it: Perceived contamination of, and disgust towards, clothing made from recycled plastic bottles
Authors: Meng Matthew D. , Leary R. Bret
Published: December 2019

A popular trend within the fashion industry is to transform recycled plastic bottles into attire, though little research has examined consumer acceptance of these items. This study integrates evolutionary perspectives on contagion, contamination, and the emotion of disgust to explore consumer perception of such goods. Across three studies, this study shows that consumers view products made from used recycled plastic bottles as contaminated, decreasing purchase intentions. Further, this contamination perception is heightened among those with high disgust sensitivity. This study also shows an important boundary condition to this effect, where consumers express greater intentions to use a product made from recycled plastic bottles when it is not touching the skin (e.g., carrying bag) compared to those that are in contact with skin (e.g., T‐shirt). Finally, this study shows how marketers can harness this effect by exploiting the evolutionary response to attractive others using the plastic bottles, which results in positive contamination and an increase in willingness to pay. In so doing, the current research is the first to show that highlighting the recycled nature of a product can actually serve as a contamination cue, adding to our theoretical understanding of perceived contamination and the resulting emotion of disgust.
Short‐ and long‐term reproducibility of BOLD signal change induced by breath‐holding at 1.5 and 3 T
Authors: Peng Shin‐Lei , Yang Hui‐Chieh , Chen Chun‐Ming , Shih Cheng‐Ting
Published: December 2019

Cerebrovascular reactivity (CVR) can give insight into the cerebrovascular function. CVR can be estimated by measuring a blood‐oxygen‐level‐dependent (BOLD) response combined with breath‐holding (BH). The reproducibility of this technique has been addressed and existing studies have focused on short‐term reproducibility using a 3 T magnetic resonance imaging (MRI) system. However, little is known about the long‐term reproducibility of this procedure and the corresponding reproducibility using a 1.5 T MRI system. Here, we systematically examined the short‐ and long‐term reproducibility of BOLD responses to BH across field strengths. Nine subjects participated in three MRI sessions separated by 30 minutes (sessions 1 and 2: short term) and 68–92 days (sessions 1 and 3, long term) at both 1.5 and 3 T MRI. Our findings revealed that significant differences between field strengths were detected in the activated gray matter volume and BOLD signal change (both P < 0.001), with smaller magnitudes at 1.5 T. However, activation patterns were reproducible, independent of the time interval, brain region or field strength. All interscan coefficient of variation values were below the 33% fiducial limit, and the intraclass correlation coefficient values were above 0.4, which is usually considered the acceptability limit in functional studies. These findings suggest that the response of BOLD signal to BH for assessing CVR is reproducible over time at 1.5 and 3 T. This technique can be considered a tool for monitoring longitudinal changes in patients with cerebrovascular diseases, and its use should be encouraged for clinical 1.5 T MRI systems.
A novel bayesian approach with conditional autoregressive specification for intravoxel incoherent motion diffusion‐weighted MRI
Authors: Lanzarone Ettore , Mastropietro Alfonso , Scalco Elisa , Vidiri Antonello , Rizzo Giovanna
Published: December 2019

The Intra‐Voxel Incoherent Motion (IVIM) model is largely adopted to estimate slow and fast diffusion coefficients of water molecules in biological tissues, which are used in cancer applications. The most reported fitting approach is a voxel‐wise segmented non‐linear least square, whereas Bayesian approaches with a direct fit, also considering spatial regularization, were proposed too. In this work a novel segmented Bayesian method was proposed, also in combination with a spatial regularization through a Conditional Autoregressive (CAR) prior specification. The two segmented Bayesian approaches, with and without CAR specification, were compared with two standard least‐square and a direct Bayesian fitting methods. All approaches were tested on simulated images and real data of patients with head‐and‐neck and rectal cancer. Estimation accuracy and maps noisiness were quantified on simulated images, whereas the coefficient of variation and the goodness of fit were evaluated for real data. Both versions of the segmented Bayesian approach outperformed the standard methods on simulated images for pseudo‐diffusion (D∗) and perfusion fraction (f), whilst the segmented least‐square fitting remained the less biased for the diffusion coefficient (D). On real data, Bayesian approaches provided the less noisy maps, and the two Bayesian methods without CAR generally estimated lower values for f and D∗ coefficients with respect to the other approaches. The proposed segmented Bayesian approaches were superior, in terms of estimation accuracy and maps quality, to the direct Bayesian model and the least‐square fittings. The CAR method improved the estimation accuracy, especially for D∗.
Education and visual neuroscience: A mini‐review
Authors: Chen Lihan
Published: December 2019

Neuroscience, especially visual neuroscience, is a burgeoning field that has greatly shaped the format and efficacy of education. Moreover, findings from visual neuroscience are an ongoing source of great progress in pedagogy. In this mini‐review, I review existing evidence and areas of active research to describe the fundamental questions and general applications for visual neuroscience as it applies to education. First, I categorize the research questions and future directions for the role of visual neuroscience in education. Second, I juxtapose opposing views on the roles of neuroscience in education and reveal the “neuromyths” propagated under the guise of educational neuroscience. Third, I summarize the policies and practices applied in different countries and for different age ranges. Fourth, I address and discuss the merits of visual neuroscience in art education and of visual perception theories (e.g., those concerned with perceptual organization with respect to space and time) in reading education. I consider how vision‐deprived students could benefit from current knowledge of brain plasticity and visual rehabilitation methods involving compensation from other sensory systems. I also consider the potential educational value of instructional methods based on statistical learning in the visual domain. Finally, I outline the accepted translational framework for applying findings from educational neuroscience to pedagogical theory.
Structural insights into phosphopantetheinyl hydrolase PptH from Mycobacterium tuberculosis
Authors: Mosior John , Bourland Ronnie , Soma Shivatheja , Nathan Carl , Sacchettini James
Published: December 2019

The amidinourea 8918 was recently reported to inhibit the type II phosphopantetheinyl transferase (PPTase) of Mycobacterium tuberculosis (Mtb), PptT, a potential drug‐target that activates synthases and synthetases involved in cell wall biosynthesis and secondary metabolism. Surprisingly, high‐level resistance to 8918 occurred in Mtb harboring mutations within the gene adjacent to pptT, rv2795c, highlighting the role of the encoded protein as a potentiator of the bactericidal action of the amidinourea. Those studies revealed that Rv2795c (PptH) is a phosphopantetheinyl (PpT) hydrolase, possessing activity antagonistic with respect to PptT. We have solved the crystal structure of Mtb's phosphopantetheinyl hydrolase, making it the first phosphopantetheinyl (carrier protein) hydrolase structurally characterized. The 2.5 Å structure revealed the hydrolases' four‐layer (α/β/β/α) sandwich fold featuring a Mn‐Fe binuclear center within the active site. A structural similarity search confirmed that PptH most closely resembles previously characterized metallophosphoesterases (MPEs), particularly within the vicinity of the active site, suggesting that it may utilize a similar catalytic mechanism. In addition, analysis of the structure has allowed for the rationalization of the previously reported PptH mutations associated with 8918‐resistance. Notably, differences in the sequences and predicted structural characteristics of the PpT hydrolases PptH of Mtb and E. coli's acyl carrier protein hydrolase (AcpH) indicate that the two enzymes evolved convergently and therefore are representative of two distinct PpT hydrolase families.
An overview of data‐driven HADDOCK strategies in CAPRI rounds 38‐45
Authors: Koukos Panagiotis I. , Roel‐Touris Jorge , Ambrosetti Francesco , Geng Cunliang , Schaarschmidt Jörg , Trellet Mikael E. , Melquiond Adrien S. J. , Xue Li C. , Honorato Rodrigo V. , Moreira Irina , Kurkcuoglu Zeynep , Vangone Anna , Bonvin Alexandre M. J. J.
Published: December 2019

Our information‐driven docking approach HADDOCK has demonstrated a sustained performance since the start of its participation to CAPRI. This is due, in part, to its ability to integrate data into the modeling process, and to the robustness of its scoring function. We participated in CAPRI both as server and manual predictors. In CAPRI rounds 38‐45, we have used various strategies depending on the available information. These ranged from imposing restraints to a few residues identified from literature as being important for the interaction, to binding pockets identified from homologous complexes or template‐based refinement/CA‐CA restraint‐guided docking from identified templates. When relevant, symmetry restraints were used to limit the conformational sampling. We also tested for a large decamer target a new implementation of the MARTINI coarse‐grained force field in HADDOCK. Overall, we obtained acceptable or better predictions for 13 and 11 server and manual submissions, respectively, out of the 22 interfaces. Our server performance (acceptable or higher‐quality models when considering the top 10) was better (59%) than the manual (50%) one, in which we typically experiment with various combinations of protocols and data sources. Again, our simple scoring function based on a linear combination of intermolecular van der Waals and electrostatic energies and an empirical desolvation term demonstrated a good performance in the scoring experiment with a 63% success rate across all 22 interfaces. An analysis of model quality indicates that, while we are consistently performing well in generating acceptable models, there is room for improvement for generating/identifying higher quality models.
Toward AlGaN Focal Plane Arrays for Solar‐Blind Ultraviolet Detection
Authors: Rehm Robert , Driad Rachid , Kirste Lutz , Leone Stefano , Passow Thorsten , Rutz Frank , Watschke Lars , Zibold Andreas
Published: December 2019

Missile approach warning (MAW) systems of airborne military platforms require ultrasensitive detection capabilities in the solar‐blind UV regime below 280 nm. Today, these needs are answered with UV photomultiplier tubes, which are bulky, complex, and require external filtering to suppress clutter signatures beyond 280 nm.This study investigates whether AlGaN focal plane array (FPA) detectors may develop into a viable alternative. The compact, lightweight, all‐solid‐state solution promises intrinsic solar blindness and excellent out‐of‐band suppression ratios realizable at affordable costs on large‐area substrates. Yet, does today's state of technology allow mastering the fabrication processes so that the electrooptical performance is sufficient to achieve the required sensitivity? Herein, three device wafers are grown by metalorganic chemical vapor deposition and subsequently processed into detector arrays with a spatial resolution of 640 × 512 pixels on a 15 μm pitch. After hybridization with an off‐the‐shelf capacitive transimpedance input amplifier (CTIA) read‐out integrated circuit (ROIC), their electrooptical performance is characterized. The characterized FPAs show a very low percentage of defective pixels, excellent linearity at high photon fluxes, and, at low flux, their already remarkable sensitivity is limited by the off‐the‐shelf CTIA ROIC. Therefore, with further improvements MAW systems based on AlGaN FPAs seem feasible.
Revisiting the Surface Impedance and Effective Medium Models Applied to Near‐Field Radiative Heat Transfer
Authors: Pérez-Rodríguez Jaime E. , Pirruccio Giuseppe , Esquivel-Sirvent Raul
Published: December 2019

The role of the optics of surface and interfaces in the near‐field radiative heat transfer for finite‐layered media and superlattices is reviewed. The definition of surface impedance is compared with effective medium approximations for the dielectric functions. It is shown that the presence of polar materials makes the use of effective medium models ineffective, in particular, when the topmost layer supports surface modes. Furthermore, the effect on the near‐field heat transfer is quantified when approximate methods are used.
Optimization of the Substitution Pattern of 1,3‐Disubstituted Imidazo[1,5‐a]Pyridines and ‐Quinolines for Electro‐Optical Applications
Authors: Albrecht Georg , Rössiger Carina , Herr Jasmin Martha , Locke Harald , Yanagi Hisao , Göttlich Richard , Schlettwein Derck
Published: December 2019

A series of recently synthesized 1,3‐disubstituted imidazo[1,5‐a]pyridines (IPs) and ‐quinolines (IQs) targeting at increased efficiency of luminescence is investigated. The properties of molecules in solution as well as their change in the solid state are reported and assessed regarding possible application in organic electronics. The influence of increased ring size by substitution, e.g., exchanging phenyl to naphthalenyl, as well as pyridyl to quinolinyl moieties, and by means of a larger IQ fluorophore is discussed. A higher oscillator strength and quantum yield can be achieved. Frontier orbital energies are estimated based on cyclic voltammetry and density functional theory (DFT) calculations. Single crystals of molecules are grown. A red‐shift in the photoluminescence spectra found for crystals of IQs compared with those in solution is proposed to be caused by intermolecular coupling based on the parallel stacking of the enlarged fluorophore units. Thin films deposited by physical vapor deposition exhibit similar effects, showing promise as active layers in organic light‐emitting diodes (OLEDs). An amorphous morphology is inferred for these films from both spectral broadening in photoluminescence and atomic force microscopy. An OLED test structure is prepared, using the most efficient IQ lumophore and demonstrating the feasibility of obtaining electroluminescence from such thin films.
Aromaticity of N‐heterocyclic carbene and its analogues: Magnetically induced ring current perspective
Authors: Patra Shanti G. , Mandal Nilangshu
Published: December 2019

The N‐heterocyclic carbene, imidazole‐2‐ylidene, and its main group (13‐15) analogues contain cyclically conjugated 6π electrons. Experimental 1H nuclear magnetic resonance (NMR) spectra suggest an increase in aromaticity along a period from left to right. Whereas the order along a group is as follows: period 2 > period 5 > period 4 > period 3 due to change in structure. To understand the order of aromaticity, the magnetically induced ring currents of the molecules are calculated using aromatic ring current shielding, gauge‐including magnetically induced currents (GIMIC) method and Stanger's σ‐model applying the gauge‐including atomic orbitals NMR technique. It is found that GIMIC best describes the order of aromaticity especially along a group where current‐profile changes on the bivalent atom down a group due to change in electron density. Moreover, the GIMIC provides the visualization of current by sign modulus and the anisotropy of the induced current density plots.
Sum‐of‐squares–based consensus verification for directed networks with nonlinear protocols
Authors: Liang Quanyi , Ong Chong‐Jin , She Zhikun
Published: December 2019

In this paper, we investigate the consensus verification problem of nonlinear agents in a fixed directed network with a nonlinear protocol. Inspired by the classical Lipschitz‐like condition, we introduce a more relax condition for the dynamics of the nonlinear agents. This condition is motivated via the construction of general Lyapunov functions for achieving asymptotic consensus. Especially, for agents where dynamics are described by polynomial function of the states, our consensus criterion can be converted to a sum of squares (SOS) programming problem, solvable via semidefinite programming tools. Of interest is that the scale of the resulting SOS programming problem does not increase as the size of the network increases, and thus, the applicability to analyze consensus of large‐scale networks is promising. Finally, an example is given to illustrate the effectiveness of our theoretical results.
Regaining tractability through reframing of a watershed management conflict: A case of southwestern Puerto Rico
Authors: Santiago Luis , Hong Chang‐Yu
Published: December 2019

The Río Loco watershed in southwestern Puerto Rico is a site where significant coastal development has taken place and water is currently used for residential purposes, power generation and agricultural production. Competing uses and resulting tradeoffs have led to conflict among the watershed's stakeholders, and a proposed natural resource conservation measure in the area has exacerbated conflict to the point where it can be described as intractable. We propose a two‐phase conflict resolution scheme: the first phase requires gaining tractability by reframing the problem considering mainly diagnostic parameters, and the second phase outlines a series of processes that may help manage conflict once the problem becomes tractable. We conducted two focus groups with key stakeholders in the Río Loco watershed, including farmers and conservationists representing NGO's, public and private organizations to assess current frames. Through the reframed interests, we conclude innovative institutions or flexible organizations will be able to provide a new arena where conversations take place, thus, creating a space for a more inclusive and democratic process to manage the watershed in the short and long term, and at the same time increasing chances of maintaining problems within the realm of tractability.
Adaptation within embryonic and neonatal heart environment reveals alternative fates for adult c-kit+ cardiac interstitial cells
Authors: Wang Bingyan J. , Alvarez Roberto , Muliono Alvin , Sengphanith Sharon , Monsanto Megan M. , Weeks Joi , Sacripanti Roberto , Sussman Mark A.
Published: December 2019

Cardiac interstitial cells (CICs) perform essential roles in myocardial biology through preservation of homeostasis as well as response to injury or stress. Studies of murine CIC biology reveal remarkable plasticity in terms of transcriptional reprogramming and ploidy state with important implications for function. Despite over a decade of characterization and in vivo utilization of adult c-Kit+ CIC (cCIC), adaptability and functional responses upon delivery to adult mammalian hearts remain poorly understood. Limitations of characterizing cCIC biology following in vitro expansion and adoptive transfer into the adult heart were circumvented by delivery of the donated cells into early cardiogenic environments of embryonic, fetal, and early postnatal developing hearts. These three developmental stages were permissive for retention and persistence, enabling phenotypic evaluation of in vitro expanded cCICs after delivery as well as tissue response following introduction to the host environment. Embryonic blastocyst environment prompted cCIC integration into trophectoderm as well as persistence in amniochorionic membrane. Delivery to fetal myocardium yielded cCIC perivascular localization with fibroblast-like phenotype, similar to cCICs introduced to postnatal P3 heart with persistent cell cycle activity for up to 4 weeks. Fibroblast-like phenotype of exogenously transferred cCICs in fetal and postnatal cardiogenic environments is consistent with inability to contribute directly toward cardiogenesis and lack of functional integration with host myocardium. In contrast, cCICs incorporation into extra-embryonic membranes is consistent with fate of polyploid cells in blastocysts. These findings provide insight into cCIC biology, their inherent predisposition toward fibroblast fates in cardiogenic environments, and remarkable participation in extra-embryonic tissue formation.

Significance statement Biological properties and functional activities of adult cardiac interstitial cells continue to elude simple characterization despite decades of investigation. The present study demonstrates the influence of developmental environmental cues upon phenotypic properties of c-Kit+ adult cardiac interstitial cells (cCICs). Delivery of cCIC into early embryonic blastocysts leads to trophectoderm integration with exclusion from the inner cell mass, whereas introduction of cCIC into developing myocardium of late fetal or early postnatal hearts results in extended persistence and acquisition of phenotypic traits consistent with fibroblasts. Findings of the present study support the rationale for cCIC cell therapy in the context of congenital and pediatric cardiomyopathic conditions.
Investigation of the properties of two different slag‐based geopolymer concretes exposed to freeze–thaw cycles
Authors: Özdal Mustafa , Karakoç Mehmet Burhan , Özcan Ahmet
Published: December 2019

Ferrochrome slag (FS) and ground granulated blast furnace slag (GGBFS) were used as resource material in geopolymer concrete mixtures. A mixture of 10 M sodium hydroxide (NaOH) and sodium silicate (Na2SiO3) was used as the activator. After the two different slag‐based geopolymer concrete (SGC) mixtures were prepared and molded. They were kept at 80°C for 24 hr, and then the SGC samples were cured in 23 ± 1°C water for 27 days. Samples that completed the curing times were exposed to the 300 freeze–thaw (F–T) cycles. The compressive strength, ultrasonic pulse velocity, relative dynamic elasticity modulus values, weight changes, and appearances of the SGC samples were examined at the end of every 50 F–T cycles. Scanning electron microscopy analysis was performed to examine the microstructure changes of the samples after 300 F–T cycles. As the GGBFS proportion in the SGC mix increased, the mechanical properties of the samples against the F–T effect increased. Samples containing 100% FS and 75% FS fell apart at the end of 150 and 200 F–T cycles, respectively. The deterioration of the geopolymer gel structures of the samples exposed to F–T was decreased with increasing GGBFS ratio in the mix.
Profiles of middle school science teachers: Accounting for cognitive and motivational characteristics
Authors: Bae Christine L. , Hayes Kathryn N. , DeBusk‐Lane Morgan
Published: December 2019

Teachers play a critical role in successfully implementing science education reforms in the United States to provide high‐quality science learning opportunities to all students. However, the differentiated ways in which teachers make decisions about their science teaching are not well understood. This study takes a person‐centered approach by applying latent profile analysis to examine how cognitive (pedagogical content knowledge) and motivational (instructional goal orientations, self‐efficacy beliefs, and reform values) characteristics combine to form science teacher profiles in middle school. Predictors of profile membership (bachelor's degree, school %FRL) and both teacher (science instructional practices) and student (science achievement, engagement, and self‐efficacy) outcomes related to the teacher profiles were also examined. Five science teacher profiles were identified (severely discouraged but reform oriented, discouraged but reform oriented, conventional, confident and mastery oriented, and confident with multiple goal approaches) that represented unique configurations of cognitive and motivation characteristics. Additionally, findings showed that the teacher profiles were significantly related to three dimensions of science instructional practice including communication, discourse, and reasoning. Finally, the teacher profiles were significantly related to student science achievement and motivational outcomes. Implications for differentiated approaches to teacher professional learning and supports for science instruction are discussed.
Global strategy gone astray: Maersk's big box boats and the world shipping industry
Authors: Anwar Syed Tariq
Published: December 2019

A.P. Moller‐Maersk Group (A.P. Moller‐Mærsk AS in Danish), commonly known as Maersk, is the world's largest global shipping conglomerate from Denmark and carries a rich history and corporate heritage in the industry. The company operates large container ships which are mostly known as “big box boats” in the industry. By using interdisciplinary literature and the shipping industry's operational routes and corporate developments, this case‐based research analyzes and discusses Maersk's internationalization and its global strategies. Although Maersk aggressively sought internationalization and company‐specific expansion, its global strategy and international expansion areas have encountered problems because of the slowdown of the global economy, de‐globalization, and the U.S.–China trade tussle. The case‐based research analyzes and discusses these issues within the areas of international business and the company's global strategies and industry‐specific competition. Analysts and industry observers believe that Maersk will continue to be a major shipping and logistics firm and will thrive in global markets. At the same time, the company will be impacted by the changing competition, regulatory forces, and new technologies in logistics and global shipping. This case study also provides future developments and growth prospects of Maersk and the shipping industry.
Terrorism as an external threat factor in global value chains
Authors: Bader Benjamin , Suder Gabriele , Grosse Robert
Published: December 2019

Global terrorism incidents and business‐related threats have intensified in scale and scope over the past 17 years. Multinational corporations are thus exposed to direct and indirect negative impacts on their international activities. Previous research lacks thorough theoretical frameworks to analyze these impacts. The global value chain (GVC) framework offers a perspective that is both comprehensive and quantifiable for the evaluation and expansion of this prior research. The GVC enables us to assess terrorism impacts on international business overall and at each stage of the value chain. On this basis, we develop a “terrorism resilience theory”) that can be used in future theoretical and managerial analyses of the response to terrorism risk.
Emotional Capital, Positive Psychology, and Active Learning and Mindful Teaching
Authors: Gendron Bénédicte
Published: December 2019

This chapter shows how freshmen students entering at the university have to cope with a new life and face a variety of stress.
Emotional Intelligence and Positive Education: Preparing Students for a Better Tomorrow
Authors: Anand Pooja V.
Published: December 2019

This chapter discusses the importance of emotional intelligence and presents a case for including emotional intelligence in positive education.