bluuebunny/crossref_metadata_2025_split huggingface dataset:
Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration
Authors: Hu Zhubin , Sun Zhenrong , Sun Haitao 
Published: November 2017

AbstractThe electronic structures and second‐order nonlinear optical (NLO) properties of a series of zinc porphyrin (ZnP)‐perylene diimide (PDI) donor‐bridge‐acceptor (D‐π‐A) molecules have been investigated using density functional theory (DFT) and time‐dependent DFT (TDDFT). The results show that these compounds possess excellent second‐order NLO properties and large static first hyperpolarizabilities (β0) values on the order of 103 – 104 esu−30. A DFT benchmark calculation of β0 value was first performed, confirming the optimally tuned range‐separated functionals (LC‐BLYP* and ωB97X*) can produce similar magnitudes for β0 as Møller–Plesset second‐order perturbation (MP2) calculations. The magnitudes of β0 values were studied as a function of different types of bridges: oligo‐p‐phenylenevinylene (OPV), carbon‐bridged oligo‐p‐phenylenevinylene (COPV), oligo‐thienylenevinylene (OTV), carbon‐bridged oligo‐thienylenevinylene (COTV), and also the length of π‐bridges. The calculated β0 values were found to be inversely related to the bond length alternation (BLA) values of various π‐bridges. Next, we found that the static β0 value of designed ZnP‐COTV1‐PDI molecule can be significantly enhanced by finely tuning the dihedral angles between the π‐bridge and ZnP donor or PDI acceptor. The calculated β0 value is also sensitive to the substitution positions of PDI, that is, ortho‐(α‐), bay‐(β‐), nitrogen‐(N‐). A two‐level model was proven to be useful for the qualitative description of the β0 values and further the substantial oscillator strength and the difference in transition dipole moments between the ground and excited state mainly contribute to the large β0 values. The presented work will be beneficial for potential applications of the ZnP‐PDI‐based chromophores in the optoelectronic devices and high‐performance NLO materials.
Toward separation of hydrogen isotopologues by exploiting zero‐point energy difference at strongly attractive adsorption site models
Authors: Wulf Toshiki , Heine Thomas 
Published: November 2017

AbstractRecent reports on hydrogen isotope separation in metal‐organic frameworks are rationalized by the presence of undercoordinated metal sites. In this work, we screen undercoordinated divalent metals for their performance as hydrogen separating agents in common chemical environments (as free dications, as part of M2(HCOO)4 paddlewheels and in metal porphyrins). We calculate heat of adsorption and selectivity using the Langmuir model and the density‐functional‐based potential energy surface. Our calculations show a strong metal ion dependence of the adsorption energy in paddlewheels, but rather small impact of metal choice in stable porphyrins. D2‐over‐H2 selectivities reach top values of 12 for
paddlewheels, while only oxidatively unstable porphyrins incorporating Cr2+, V2+, and Ti2+ show high selectivities.
Correlation of bond metallicity measures to electronegativity for binary oxides
Authors: Kang Chol Jun 
Published: November 2017

AbstractWe have investigated alkali, alkaline‐earth, and rutile binary oxides within density functional theory (DFT) and Bader's atoms‐in‐molecules theory, focusing on properties of bond and ring critical points, and their relations to band gap and Pauling electronegativity. We find linear relations of kinetic energy density, electron density, and the gap divided by kinetic energy density at the bond critical points to the difference of Pauling electronegativities of the cation and oxygen anion. At the ring critical points of rutile compounds, we also find that some bond metallicity measures are linearly related to the difference of electronegativities. This study extends our knowledge about the relations between bond critical points, band gap, and electronegativity, but also shows for the first time a quantitative relation between quantities at the ring critical points and global properties of the compounds.
Relating microprocesses to macro‐outcomes in qualitative strategy process and practice research
Authors: Kouamé Saouré , Langley Ann 
Published: November 2017

Research Summary: A common challenge among qualitative Strategy Process and Strategy‐as‐Practice scholars concerns the need to link micro‐level processes and practices to organizational‐level outcomes in order to make their research more managerially relevant. In this methodological article, we explore and evaluate different ways of addressing this challenge. We draw on a corpus of qualitative process and practice studies to develop and illustrate three micro–macro linking strategies associated with these perspectives: correlation, progression, and instantiation. The strengths and weaknesses of the different linking strategies are discussed, and opportunities for complementarity, combination, and development are proposed. The article reveals the distinctive but complementary contributions of Strategy Process and Strategy‐as‐Practice strands of scholarship to understanding how microprocesses affect macro‐outcomes.Managerial Summary: Managers engage in a variety of strategic management processes and practices in order to develop and implement better strategies, achieve commitment to them from organization members, and ultimately improve organizational outcomes such as financial performance and competitive advantage. Qualitative research on these processes and practices is valuable because it can capture the detail and richness of strategic management as it is practiced in real organizations over time. Yet, it may not always be easy to see how this kind of research can derive useful knowledge about how these processes and practices actually affect outcomes. This article addresses this issue, identifying three methodological approaches (correlation; progression; instantiation) that can help scholars and managers understand these linkages, outlining their strengths and limitations.
Hematopoietic Substrate-1-Associated Protein X-1 Regulates the Proliferation and Apoptosis of Endothelial Progenitor Cells Through Akt Pathway Modulation
Authors: Guo Xin-Bin , Deng Xin , Wei Ying 
Published: November 2017

Abstract
Endothelial precursor cells (EPCs) are involved in vasculogenesis of various physiological and pathological processes. The proliferation and survival mechanism of EPCs needs to be explored further for the purpose of developing an effective glioma treatment. Hematopoietic substrate-1-associated protein X-1 (HAX-1) has been reported as an anti-apoptotic protein that plays an important role in several malignant tumors. However, the effect and mechanism of HAX-1 on EPCs remains unknown. This study aims to investigate the effect of HAX-1 on the proliferation and apoptosis of EPCs and explore its mechanism. According to our results, HAX-1 was overexpressed in EPCs. The results of clone formation and 5-ethynyl-2′-deoxyuridine proliferation assay showed that HAX-1 promoted multiplication of EPCs. Flow cytometry showed HAX-1 knockout cell cycle arrest mainly in G0/G1 phase. Apoptosis analysis showed that HAX-1 could protect EPCs from apoptosis in oxidative stress. Western blot assay indicated that HAX-1 could inhibit the activation of caspase cascade and reduce the expression of p21, Bcl-2-associated X protein, and p53. HAX-1 also enhanced the degradation rate and ubiquitination of p53 through the promotion of phosphorylation of proteins MDM-2 and Akt1. Co-immunoprecipitation and immunofluorescent colocalization assays were performed to test the influence of HAX-1 on the interaction between Akt1 and heat shock protein 90 (Hsp90), which is crucial for the activity of Akt1. In conclusion, this novel study suggests that HAX-1 could facilitate the Akt1 pathway through Hsp90, which led to a decline in the levels of p53, and finally promoted the proliferation and inhibited the apoptosis of EPCs.
Muscle
Authors: Wallis Jennifer 
Published: November 2017

Abstract
‘Muscle’ considers how late nineteenth-century asylum doctors incorporated physiological theories and methods into their work. This chapter draws attention to the wide-ranging physical effects of conditions such as general paralysis (neurosyphilis), which often had serious socio-economic consequences for patients and their families. In addition, ‘Muscle’ explores how—given contemporary associations between general paralysis and sexual immorality—the physical signs of disease were bound up with ideas about morality and willpower. Wallis recounts how Victorian asylum doctors investigated the muscles and their movements, considering contemporary medical technologies and methods of examination. This chapter concludes by looking at the role of the asylum patient in such examinations, arguing that in many cases the investigation of mental disease was a collaborative exercise between doctor and patient.
Bone
Authors: Wallis Jennifer 
Published: November 2017

Abstract
In ‘Bone’ Wallis shows how late-Victorian asylum doctors discussed and investigated bone fracture among asylum patients. Recounting the key contemporary explanations offered for such injuries, including violence by asylum attendants and the behaviour of patients themselves, this chapter goes on to explore how bones became the object of pathological investigation. It discusses the role of the coroner’s inquest and the post-mortem, as well as the role of new technologies that aimed to quantify the strength of bones. This chapter demonstrates that many asylum doctors found it difficult to conclusively prove that the bodies of asylum patients were fundamentally different to those of other people. The attention given to fractures in the asylum, though, is shown to have had practical effects on asylum care and administration.
Brain
Authors: Wallis Jennifer 
Published: November 2017

Abstract
‘Brain’ explores the centrality of the brain in late nineteenth-century asylum practice: it considers contemporary theories about the organ’s connections to the body, and how asylum doctors studied the brain in their search for physical evidence of mental disease. Wallis considers the key features that asylum doctors identified in the brain of general paralytic patients, exploring how these interacted with and shaped pathological practices. As the pinnacle of the investigation of the body in the Victorian asylum, the brain was an important organ. But, as Wallis shows, in examining and preserving the brain asylum doctors often had to evolve new practices to deal with the degenerated substance of the brain marked by mental disease.
Introduction: Why Do We Visualize Data and What Is This Book About?
Authors: Rau Roland , Bohk-Ewald Christina , Muszyńska Magdalena M. , Vaupel James W. 
Published: November 2017

AbstractIntroduction: Why do we visualize data and what is this book about? The introductory chapter describes the three rationales to visualize data: exploration, confirmation and presentation, and discusses the developments in computer hardware, software and connectivity that were instrumental for the recent increased interest in visualizing data.
Surface Plots of Smoothed Mortality Data
Authors: Rau Roland , Bohk-Ewald Christina , Muszyńska Magdalena M. , Vaupel James W. 
Published: November 2017

AbstractThe surface maps of the previous chapter showed that random fluctuations can be quite large. The present chapter on smoothing mortality data explains how we smoothed the observed mortality with P-splines. We illustrate our smoothing results with the same set of countries as in the previous chapter for unsmoothed data.
Supersymmetric Rényi entropy and defect operators
Authors: Nishioka Tatsuma , Yaakov Itamar 
Published: November 2017

AbstractWe describe the defect operator interpretation of the supersymmetric Rényi entropies of superconformal field theories in three, four and five dimensions. The operators involved are supersymmetric codimension-two defects in an auxiliary$$ {\mathbb{Z}}_n $$ℤngauge theory coupled toncopies of the SCFT. We compute the exact expectation values of such operators using localization, and compare the results to the supersymmetric Rényi entropy. The agreement between the two implies a relationship between the partition function on a squashed sphere and the one on a round sphere in the presence of defects.
Reverse engineering of mechanical parts: A template-based approach
Authors: Buonamici Francesco , Carfagni Monica , Furferi Rocco , Governi Lapo , Lapini Alessandro , Volpe Yary 
Published: November 2017

Abstract
Template-Based reverse engineering approaches represent a relatively poorly explored strategy in the field of CAD reconstruction from polygonal models. Inspired by recent works suggesting the possibility/opportunity of exploiting a parametric description (i.e. CAD template) of the object to be reconstructed in order to retrieve a meaningful digital representation, a novel reverse engineering approach for the reconstruction of CAD models starting from 3D mesh data is proposed. The reconstruction process is performed relying on a CAD template, whose feature tree and geometric constraints are defined according to the a priori information on the physical object. The CAD template is fitted upon the mesh data, optimizing its dimensional parameters and positioning/orientation by means of a particle swarm optimization algorithm. As a result, a parametric CAD model that perfectly fulfils the imposed geometric relations is produced and a feature tree, defining an associative modelling history, is available to the reverse engineer. The proposed implementation exploits a cooperation between a CAD software package (Siemens NX) and a numerical software environment (MATLAB). Five reconstruction tests, covering both synthetic and real-scanned mesh data, are presented and discussed in the manuscript; the results are finally compared with models generated by state of the art reverse engineering software and key aspects to be addressed in future work are hinted at.
Highlights A novel CAD reconstruction method fitting a CAD template model to mesh data. A feature-based parametric-associative modelling history is retrieved. Fitting process is controlled by a Particle Swarm Optimization algorithm. Accuracy of reconstructed models is comparable/better than state of the art results. Computational costs and required time are at the moment considerable.
GENERALIZED AMALGAMATION AND HOMOGENEITY
Authors: PALACÍN DANIEL 
Published: November 2017

AbstractIn this paper we shall prove that any 2-transitive finitely homogeneous structure with a supersimple theory satisfying a generalized amalgamation property is a random structure. In particular, this adapts a result of Koponen for binary homogeneous structures to arbitrary ones without binary relations. Furthermore, we point out a relation between generalized amalgamation, triviality and quantifier elimination in simple theories.
Hypoxia induces epithelial-mesenchymal transition in colorectal cancer cells through ubiquitin-specific protease 47-mediated stabilization of Snail: A potential role of Sox9
Authors: Choi Bae-Jung , Park Sin-Aye , Lee Sung-Young , Cha Young Nam , Surh Young-Joon 
Published: November 2017

AbstractDuring the metastatic phase, cancer cells require the dissolution of cadherin-mediated cell-cell adhesion and a dramatic re-organization of the cytoskeleton through epithelial-mesenchymal transition (EMT), thereby acquiring migratory and invasive capabilities. In most tumors, EMT is accompanied by hypoxia. However, the intracellular signaling molecule that mediates hypoxia-induced EMT remained overlooked. By utilizing the microarray database system of the Cancer Genome Atlas, we identified ubiquitin-specific protease 47 (USP47), a deubiquitinating enzyme, as a potential mediator of hypoxia-induced EMT. Immunofluorescence staining of human colorectal tissue microarrays revealed that USP47 is overexpressed in colorectal adenocarcinoma tissues compared with normal adjacent tissues. The expression of USP47 was found to be elevated in three different human colorectal cancer cell lines. The enhancement of USP47 in colorectal cancer cells under hypoxic conditions induced the disassembly of E-cadherin and promoted EMT through deubiquitination of Snail. Silencing of USP47 accelerated the proteasomal degradation of Snail and inhibited EMT. Notably, hypoxia-induced USP47 upregulation was mediated by Sox9. These results demonstrate, for the first time, the role for USP47, as a novel target of Sox9, in the regulation of EMT and metastasis of colorectal cancer cells.
Trophic position and dietary breadth of bats revealed by nitrogen isotopic composition of amino acids
Authors: Campbell Caitlin J. , Nelson David M. , Ogawa Nanako O. , Chikaraishi Yoshito , Ohkouchi Naohiko 
Published: November 2017

AbstractBats perform important ecosystem services, but it remains difficult to quantify their dietary strategies and trophic position (TP) in situ. We conducted measurements of nitrogen isotopes of individual amino acids (δ15NAA) and bulk-tissue carbon (δ13Cbulk) and nitrogen (δ15Nbulk) isotopes for nine bat species from different feeding guilds (nectarivory, frugivory, sanguivory, piscivory, carnivory, and insectivory). Our objective was to assess the precision of δ15NAA-based estimates of TP relative to other approaches. TPs calculated from δ15N values of glutamic acid and phenylalanine, which range from 8.3–33.1‰ and 0.7–15.4‰ respectively, varied between 1.8 and 3.8 for individuals of each species and were generally within the ranges of those anticipated based on qualitative dietary information. The δ15NAA approach reveals variation in TP within and among species that is not apparent from δ15Nbulk data, and δ15NAA data suggest that two insectivorous species (Lasiurus noctivagans and Lasiurus cinereus) are more omnivorous than previously thought. These results indicate that bats exhibit a trophic discrimination factor (TDF) similar to other terrestrial organisms and that δ15NAA provides a reliable approach for addressing questions about variation in the TP of bats that have heretofore proven elusive.
Clinical and immunopathological findings during long term follow-up in Leishmania infantum experimentally infected dogs
Authors: Abbehusen Melissa Moura Costa , Almeida Valter dos Anjos , Solcà Manuela da S. , Pereira Laís da Silva , Costa Dirceu Joaquim , Gil-Santana Leonardo , Bozza Patricia Torres , Fraga Deborah Bittencourt Moté , Veras Patrícia Sampaio Tavares , dos-Santos Washington Luis Conrado , Andrade Bruno Bezerril , Brodskyn Claudia Ida 
Published: November 2017

AbstractCanine Visceral Leishmaniasis (CVL) is caused byLeishmania infantum, which in the New World is transmitted byLutzomyia longipalpis. While prospective clinical and immunological assessments of dogs experimentally challenged withL. infantumhave been previously reported over a relatively short follow-up period, the long-term characterization of infected animals has not been performed to date. We evaluated dogs in a subclinical state for six years following experimental infection withL. infantumandLu. longipalpissaliva, via an intradermal route, to characterize clinical, parasitological and immunological parameters arising fromL. infantumexperimental infection. We also assess these parameters in a group of naturally infected animals. The immune profiles of the experimentally and naturally infected animals exhibited increases of IFN-γ, IL-6 and IL-18, and decreases in TNF, IL-2, IL-8 and CXCL1, compared to controls. Our results indicate that over a six-year follow-up post-challenge, subclinically infected dogs presented low CVL clinical scores despite the persistence ofLeishmaniaparasites in the lymph nodes, spleen and skin. Similarities observed among immune profiles in the context of experimental and natural infection seem to suggest that an enduring activation of the host immune response may lead to the control of parasite growth, thereby limiting disease severity.
New insight on the structural features of the cytotoxic auristatins MMAE and MMAF revealed by combined NMR spectroscopy and quantum chemical modelling
Authors: Johansson Mikael P. , Maaheimo Hannu , Ekholm Filip S. 
Published: November 2017

AbstractAntibody-drug conjugates (ADCs) are emerging as a promising class of selective drug delivery systems in the battle against cancer and other diseases. The auristatins monomethyl auristatin E (MMAE) and monomethyl auristatin F (MMAF) appear as the cytotoxic drug in almost half of the state-of-the-art ADCs on the market or in late stage clinical trials. Here, we present the first complete NMR spectroscopic characterisation of these challenging molecules, and investigate their structural properties by a combined NMR and quantum chemical modelling approach. We find that in solution, half of the drug molecules are locked in an inactive conformation, severely decreasing their efficiency, and potentially increasing the risk of side-effects. Furthermore, we identify sites susceptible to future modification, in order to potentially improve the performance of these drugs.
BdorOBP2 plays an indispensable role in the perception of methyl eugenol by mature males of Bactrocera dorsalis (Hendel)
Authors: Liu Huan , Zhao Xiao-Feng , Fu Lang , Han Yi-Ye , Chen Jin , Lu Yong-Yue 
Published: November 2017

AbstractBactrocera dorsalis (Hendel) is a fruit-eating pest that causes substantial economic damage to the fresh produce industry in tropical and sub-tropical countries. Methyl eugenol (ME) is a powerful attractant for mature males of B. dorsalis, and has been widely used for detecting, luring and eradicating B. dorsalis populations worldwide. However, the molecular mechanism underlying the olfactory perception of ME remains largely unknown. Here, we analyzed the differential proteomics profiling of the antennae between ME-responsive and ME-non-responsive males by using isobaric tags for relative and absolute quantitation (iTRAQ). In total, 4622 proteins were identified, of which 277 proteins were significant differentially expressed, with 192 up-regulated and 85 down-regulated in responsive male antennae. Quantitative real-time PCR (qRT-PCR) analysis confirmed the authenticity and accuracy of the proteomic analysis. Based on the iTRAQ and qRT-PCR results, we found that the odorant-binding protein 2 (BdorOBP2) was abundantly expressed in responsive male antennae. Moreover, BdorOBP2 was significantly up-regulated by ME in male antennae. Mature males showed significantly greater taxis toward ME than did mature females. Silencing BdorOBP2 reduced mature males’ responsiveness to ME. These results indicate that BdorOBP2 may play an essential role in the molecular mechanism underlying B. dorsalis olfactory perception of ME.