bluuebunny/crossref_metadata_2025_split huggingface dataset:
Highly Active and Readily Accessible Proline‐Based Dizinc Catalyst for CO2/Epoxide Copolymerization
Authors: Schütze Mike , Dechert Sebastian , Meyer Franc 
Published: October 2017

AbstractIn the pursuit of CO2‐based materials, the development of efficient catalysts for the alternating copolymerization of CO2 and epoxides to give polycarbonates is receiving particular attention. Desirable attributes for such catalysts are high copolymerization activity at low CO2 pressure, as well as chemo‐ and stereocontrol over the formed polymer. Here, we report a novel chiral zinc catalyst that can be isolated in 97 % yield from commercial sources, and that produces polycarbonates selectively from neat cyclohexene oxide under 1 bar of CO2 pressure at temperatures above 50 °C. At 80 °C reaction temperature, TONs of 1684 and initial TOFs up to 149 h−1 were measured, producing an isotactic‐enriched polycarbonate with a probability Pm of 65 % for the formation of a meso diad. Insight into the dinuclear nature of the active species and the copolymerization progress has been gained from structural and spectroscopic studies.
Dynamic Optimization of the PyNP/PNP Phosphorolytic Enzymatic Process Using MOSAICmodeling
Authors: Wilms Terrance , Rischawy Daniel Federico , Barz Tilman , Esche Erik , Repke Jens‐Uwe , Wagner Anke , Neubauer Peter , Cruz Bournazou Mariano Nicolas 
Published: October 2017

AbstractPyrimidine and purine nucleoside phosphorylases catalyze the reversible phosphorolytic cleavage and formation of the glycosidic bond of purine and pyrimidine nucleosides, respectively, and are thus, key catalysts for the synthesis of new compounds. The selection of the best combination of enzyme and reaction conditions is not trivial, as each of the two enzymes can perform the reaction in two directions and thus, also competes with the other one for the reaction intermediates. A generic approach to the solution of this problem based on the formulation of a mixed integer dynamic optimization program using MOSAICmodeling is presented.
IChem: A Versatile Toolkit for Detecting, Comparing, and Predicting Protein–Ligand Interactions
Authors: Da Silva Franck , Desaphy Jeremy , Rognan Didier 
Published: October 2017

AbstractStructure‐based ligand design requires an exact description of the topology of molecular entities under scrutiny. IChem is a software package that reflects the many contributions of our research group in this area over the last decade. It facilitates and automates many tasks (e.g., ligand/cofactor atom typing, identification of key water molecules) usually left to the modeler's choice. It therefore permits the detection of molecular interactions between two molecules in a very precise and flexible manner. Moreover, IChem enables the conversion of intricate three‐dimensional (3D) molecular objects into simple representations (fingerprints, graphs) that facilitate knowledge acquisition at very high throughput. The toolkit is an ideal companion for setting up and performing many structure‐based design computations.
Distinct projection targets define subpopulations of mouse brainstem vagal neurons that express the autism‐associated MET receptor tyrosine kinase
Authors: Kamitakahara Anna , Wu Hsiao‐Huei , Levitt Pat 
Published: October 2017

AbstractDetailed anatomical tracing and mapping of the viscerotopic organization of the vagal motor nuclei has provided insight into autonomic function in health and disease. To further define specific cellular identities, we paired information based on visceral connectivity with a cell‐type specific marker of a subpopulation of neurons in the dorsal motor nucleus of the vagus (DMV) and nucleus ambiguus (nAmb) that express the autism‐associated MET receptor tyrosine kinase. As gastrointestinal disturbances are common in children with autism spectrum disorder (ASD), we sought to define the relationship between MET‐expressing (MET+) neurons in the DMV and nAmb, and the gastrointestinal tract. Using wholemount tissue staining and clearing, or retrograde tracing in a METEGFP transgenic mouse, we identify three novel subpopulations of EGFP+ vagal brainstem neurons: (a) EGFP+ neurons in the nAmb projecting to the esophagus or laryngeal muscles, (b) EGFP+ neurons in the medial DMV projecting to the stomach, and (b) EGFP+ neurons in the lateral DMV projecting to the cecum and/or proximal colon. Expression of the MET ligand, hepatocyte growth factor (HGF), by tissues innervated by vagal motor neurons during fetal development reveal potential sites of HGF‐MET interaction. Furthermore, similar cellular expression patterns of MET in the brainstem of both the mouse and nonhuman primate suggests that MET expression at these sites is evolutionarily conserved. Together, the data suggest that MET+ neurons in the brainstem vagal motor nuclei are anatomically positioned to regulate distinct portions of the gastrointestinal tract, with implications for the pathophysiology of gastrointestinal comorbidities of ASD.
The role of individual colour preferences in consumer purchase decisions
Authors: Yu Luwen , Westland Stephen , Li Zhenhong , Pan Qianqian , Shin Meong Jin , Won Seahwa 
Published: October 2017

AbstractThe purpose of this study is to test whether consumers' personal colour preferences (in an abstract sense rather than for a particular product) affect their intended product purchase decisions if they are given various colour choices. This work employs two experiments with visual components to investigate which colour a participant would choose if asked to select a product to purchase when there is a range of colours available. Two experiments were also designed to elicit a response about which colour each participant prefers (in an abstract sense). The study finds that personal colour preferences affect intended product‐colour purchase decisions but that the extent of this varies from one product category to the next. Further analysis reveals that personal colour preferences are secondary to factors such as colour functionality and colour performance. This work presents new experimental data about the role of colour in product and product packaging on intended consumer purchase decisions. A conceptual framework, supported by the experimental findings, are understanding the relationship between individual colour preferences and product‐choice colours, and more functional aspects of colour itself (such as the effect of colour on product's performance or functionality).
Identification and formalization of knowledge for coloring qualitative geospatial data
Authors: Wu Mingguang , Chen Taisheng , Lv Guonian , Chen Menglin , Wang Hong , Sun Haoyu 
Published: October 2017

AbstractCreating a satisfying qualitative color scheme from scratch may be difficult for novice mapmakers and experts. A probability‐based method is proposed to identify knowledge regarding qualitative color selection from readily available color schemes and formalize the discovered knowledge to assist in color creation. An unsupervised method to extract the general trends of color selection is presented, and the issue of qualitative color selection is translated into a multi‐constraint optimization problem. A feasible solution for achieving the global optimum is then provided. A probability‐based method is also proposed to match abstract color values with specific mapping features. This proposed approach is evaluated in a case study. The results of the case study suggest that the proposed method allows users to create qualitative color schemes more efficiently and confidently.
Impact of the Long‐Range Electronic Effect of a Fluorous Ponytail on Metal Coordination during Solvent Extraction
Authors: Braibant Bertrand , Le Goff Xavier , Bourgeois Damien , Meyer Daniel 
Published: October 2017

AbstractWith the need for a precise description of the long‐range electronic effects of a perfloroalkyl chain (F‐ponytail) grafted onto metal chelators, we studied in detail the effect of a spacer inserted between the polar complexing head and the F‐ponytail, in relation to the metal coordination ability of the resulting molecules. The prepared molecules were then applied for the extraction of various metals from an aqueous phase into an organic phase, and the optimum spacer length could be estimated to be between three and four methylene units, according to the extraction conditions. The study also revealed the difficulty of modeling and anticipating the tiny energy differences involved in the extraction process and the importance in peculiar cases to go beyond only these studied inductive effects to understand better the factors that govern the stabilization of a metallic cation in a complex fluorous phase.
Explaining ecosystem multifunction with evolutionary models
Authors: Cadotte Marc W. , Livingstone Stuart W. , Yasui Simone‐Louise E. , Dinnage Russell , Li Jin‐tian , Marushia Robin , Santangelo James , Shu Wensheng 
Published: October 2017

AbstractEcosystem function is the outcome of species interactions, traits, and niche overlap – all of which are influenced by evolution. However, it is not well understood how the tempo and mode of niche evolution can influence ecosystem function. In evolutionary models where either species differences accumulate through random drift in a single trait or species differences accumulate through divergent selection among close relatives, we should expect that ecosystem function is strongly related to diversity. However, when strong selection causes species to converge on specific niches or when novel traits that directly affect function evolve in some clades but not others, the relationship between diversity and ecosystem function might not be very strong. We test these ideas using a field experiment that established plant mixtures with differing phylogenetic diversities and we measured ten different community functions. We show that some functions were strongly predicted by species richness and mean pairwise phylogenetic distance (MPD, a measure of phylogenetic diversity), including biomass production and the reduction of herbivore and pathogen damage in polyculture, while other functions had weaker (litter production and structural complexity) or nonsignificant relationships (e.g., flower production and arthropod abundance) with MPD and richness. However, these divergent results can be explained by different models of niche evolution. These results show that diversity‐ecosystem function relationships are the product of evolution, but that the nature of how evolution influences ecosystem function is complex.
High validity of cardiomyopathy diagnoses in western Sweden (1989–2009)
Authors: Basic Carmen , Rosengren Annika , Lindström Sandra , Schaufelberger Maria 
Published: October 2017

AbstractAimHospital discharges with a diagnosis of cardiomyopathy have more than doubled in Sweden since 1987. We validated the cardiomyopathy diagnoses over this time period to investigate that the increase was real and not a result of improved recognition of the diagnosis and better diagnostic methods.Methods and resultsEvery fifth year from 1989 to 2009, records for all patients with a cardiomyopathy diagnosis were identified by searching the local registers in three hospitals in Västra Götaland, Sweden. The diagnoses were validated according to criteria defined by the European Society of Cardiology from 2008. The population comprised 611 cases with cardiomyopathy diagnoses [mean age 58.9 (SD 15.5) years, 68.2% male], divided into three major groups: dilated, hypertrophic, and other cardiomyopathies. Hypertrophic cardiomyopathy and hypertrophic obstructive cardiomyopathy were analysed as a group. Cardiomyopathies for which there were few cases, such as restrictive, arrhythmogenic right ventricular, left ventricular non‐compaction, takotsubo, and peripartum cardiomyopathies, were analysed together and defined as ‘other cardiomyopathies’. Relevant co‐morbidities were registered. The use of echocardiography was 99.7%, of which 94.6% was complete echocardiography reports. The accuracy rates of the diagnoses dilated cardiomyopathy, hypertrophic cardiomyopathy, and other cardiomyopathies were 85.5%, 87.5%, and 100%, respectively, with no differences between the three hospitals or years studied; nor did the prevalence of co‐morbidities differ.ConclusionsThe accuracy rate of the cardiomyopathy diagnoses from in‐hospital records from >600 patients in western Sweden during a 20 year period was 86.6%, with no significant trend over time, strengthening epidemiological findings that this is likely due to an actual increase in cardiomyopathy diagnoses rather than changes in coding practices. The use of echocardiography was high, and there was no significant difference in co‐morbidities during the study period. The accuracy rate of the cardiomyopathy diagnoses during the 20 year period was high. The use of diagnostic tools did not increase under the study period, and once cardiomyopathy diagnoses were suspected, echocardiography was performed in almost all cases. In this study, the occurrence of cardiomyopathy was increasing over time without significant increase of co‐morbidity, supporting that an actual increase of cardiomyopathy has occurred.
Bayesian inference in time‐varying additive hazards models with applications to disease mapping
Authors: Chernoukhov A. , Hussein A. , Nkurunziza S. , Bandyopadhyay D. 
Published: October 2017

Environmental health and disease mapping studies are often concerned with the evaluation of the combined effect of various sociodemographic and behavioral factors, and environmental exposures, on time‐to‐event outcomes of interest, such as death of individuals, organisms, or plants. In such studies, estimation of the hazard function is often of interest. In addition to the known explanatory variables, the hazard function may be subject to spatial/geographical variations, such that proximally located regions may experience hazards similar to those of regions that are distantly located. A popular approach for handling this type of spatially correlated time‐to‐event data is the Cox proportional hazards regression model with spatial frailties. However, the proportional hazards assumption poses a major practical challenge, as it entails that the effects of the various explanatory variables remain constant over time. This assumption is often unrealistic, for instance, in studies with long follow‐ups where the effects of some exposures on the hazard may vary drastically over time. Our goal in this paper is to offer a flexible semiparametric additive hazards model with spatial frailties. Our proposed model allows both the frailties and the regression coefficients to be time varying, thus relaxing the proportionality assumption. Our estimation framework is Bayesian, powered by carefully tailored posterior sampling strategies via Markov chain Monte Carlo techniques. We apply the model to a data set on prostate cancer survival from the U.S. state of Louisiana to illustrate its advantages.
Phenotype validation in electronic health records based genetic association studies
Authors: Wang Lu , Damrauer Scott M. , Zhang Hong , Zhang Alan X. , Xiao Rui , Moore Jason H. , Chen Jinbo 
Published: October 2017

AbstractThe linkage between electronic health records (EHRs) and genotype data makes it plausible to study the genetic susceptibility of a wide range of disease phenotypes. Despite that EHR‐derived phenotype data are subjected to misclassification, it has been shown useful for discovering susceptible genes, particularly in the setting of phenome‐wide association studies (PheWAS). It is essential to characterize discovered associations using gold standard phenotype data by chart review. In this work, we propose a genotype stratified case‐control sampling strategy to select subjects for phenotype validation. We develop a closed‐form maximum‐likelihood estimator for the odds ratio parameters and a score statistic for testing genetic association using the combined validated and error‐prone EHR‐derived phenotype data, and assess the extent of power improvement provided by this approach. Compared with case‐control sampling based only on EHR‐derived phenotype data, our genotype stratified strategy maintains nominal type I error rates, and result in higher power for detecting associations. It also corrects the bias in the odds ratio parameter estimates, and reduces the corresponding variance especially when the minor allele frequency is small.
Pathologic significance of a novel oncoprotein in thyroid cancer progression
Authors: Firek Anthony A. , Perez Mia C. , Gonda Amber , Lei Li , Munir Iqbal , Simental Alfred A. , Carr Frances E. , Becerra Benjamin J. , De Leon Marino , Khan Salma 
Published: October 2017

AbstractBackgroundThe incidence of thyroid cancer is increasing worldwide, and there is an emerging need to develop accurate tools for diagnosis. Fine needle aspiration biopsy has greatly improved evaluation of thyroid nodules, but challenges with indeterminate lesions remain in up to 25% of biopsies. Novel tissue biomarkers may assist in improved nodule characterization. Microcalcifications occurring in thyroid cancers suggest proteins involved in bone formation may play a role in thyroid carcinogenesis. We evaluated the expression of the known osteogenic protein, Enigma, in thyroid cancer as a candidate oncoprotein and role in carcinogenesis based on association with other known oncoproteins such as bone morphogenetic protein‐1 (BMP‐1).MethodsThe expression of both Enigma and BMP‐1 were evaluated by immunohistochemistry (IHC) in an equal number of benign (n = 120) and different histological subtypes of malignant (n = 120) human archival thyroid nodules with and without calcification. The colocalization of Enigma with BMP‐1 was evaluated by confocal microscopy using the BZ analyzer.ResultsEnigma was strongly expressed in thyroid cancer tissue with a higher immunoreactive score in advanced thyroid cancer compared to less advanced and benign nodules. Enigma was localized either in cytoplasm or nucleus depending on the histological subtypes. Higher expression of Enigma was associated with the tumor size and lymph node involvement. There was clear and strong colocalization signal of Enigma and that of BMP‐1. Expression of Enigma occurred without regard to calcification in cancer tissue.ConclusionEnigma may serve as an oncoprotein marker, identifying benign from malignant thyroid tissue on FNA. Enigma may have a role in carcinogenesis of thyroid cancer independent of tissue calcification, possibly in relation to interaction with BMP‐1.
Shortening gestational age at term and organisation of birth care in the Czech Republic
Authors: Štípková Martina 
Published: October 2017

SummaryA trend of the shortening duration of pregnancies carried to term has been observed in several countries and represents a growing public health concern. This paper describes the trend in the Czech Republic and shows its relation to the changing demographic structure of mothers and the organisation of maternity care. Data from the birth register are used and supplemented with information about the capacity of maternity care (number of beds at maternity clinics, number of obstetricians and midwives). Logistic regression is used to estimate the odds of 37 to 39 vs 40+ completed weeks of gestation. The results show that the average gestational age at term decreased by 2.1 days between 2000 and 2013. The odds of 37 to 39 weeks of gestational duration increased, mainly due to the reduction in the number of beds at maternity clinics (adjusted odds ratio of 1.51). The effects of the number of health care staff members were weaker. The number of midwives positively influenced gestational duration, while the number of obstetricians had a negative effect. Maternal demographic structure cannot explain the trend. A likely explanation is the increased use of planned early term caesarean sections.
Analysis of snowpack dynamics during the spring melt season for a sub‐alpine site using point measurements and numerical modeling
Authors: Pleasants Mark S. , Kelleners Thijs J. , Ohara Noriaki 
Published: October 2017

AbstractSnowpack dynamics through October 2014–June 2017 were described for a forested, sub‐alpine field site in southeastern Wyoming. Point measurements of wetness and density were combined with numerical modeling and continuous time series of snow depth, snow temperature, and snowpack outflow to identify 5 major classes of distinct snowpack conditions. Class (i) is characterized by no snowpack outflow and variable average snowpack temperature and density. Class (ii) is characterized by short durations of liquid water in the upper snowpack, snowpack outflow values of 0.0008–0.005 cm hr−1, an increase in snowpack temperature, and average snow density between 0.25–0.35 g cm−3. Class (iii) is characterized by a partially saturated wetness profile, snowpack outflow values of 0.005–0.25 cm hr−1, snowpack temperature near 0 °C, and average snow density between 0.25–0.40 g cm−3. Class (iv) is characterized by strong diurnal snowpack outflow pattern with values as high as 0.75 cm hr−1, stable snowpack temperature near 0 °C, and stable average snow density between 0.35–0.45 g cm−3. Class (v) occurs intermittently between Classes (ii)–(iv) and displays low snowpack outflow values between 0.0008–0.04 cm hr−1, a slight decrease in temperature relative to the preceding class, and similar densities to the preceding class. Numerical modeling of snowpack properties with SNOWPACK using both the Storage Threshold scheme and Richards' equation was used to quantify the effect of snowpack capillarity on predictions of snowpack outflow and other snowpack properties. Results indicate that both simulations are able to predict snow depth, snow temperature, and snow density reasonably well with little difference between the 2 water transport schemes. Richards' equation more accurately simulates the timing of snowpack outflow over the Storage Threshold scheme, especially early in the melt season and at diurnal timescales.
Repair of a critical‐size segmental rabbit femur defect using bioglass‐β‐TCP monoblock, a vascularized periosteal flap and BMP‐2
Authors: Pan Zhaohui , Jiang Pingping , Xue Shan , Wang Tao , Li Hongfei , Wang Jianli 
Published: October 2017

AbstractVarious synthetic bone substitutes are not suitable for reconstructing critical‐size bone defects. This study tested whether a bioglass‐β‐tricalcium phosphate (β‐TCP) monoblock is effective for repairing critical‐size segmental bone defects if combined with a vascularized periosteal flap and bone morphogenetic protein (BMP)‐2. A femoral osteotomy with a gap size of 20 mm was created and stabilized using a plate in 40 rabbits.The defect was left untreated (group A) or repaired using a monoblock (group B), a monoblock with a vascularized periosteal flap (group C), or a monoblock with a vascularized periosteal flap and BMP‐2 (group D). Bone regeneration, vascularization and monoblock degradation were analyzed after four and eight weeks using x‐ray, hematoxylin‐eosin, CD34 immunohistochemical and Masson's trichrome staining observation and histometric evaluation. The radiographic grading score showed a time‐dependent increase from weeks 4 to 8. At 8‐week postoperative, the total new regenerated bone in groups C and D was 20.0 ± 0.3 and 55.5 ± 8.0 mm2, respectively, which was significantly greater than in group B. Conversely, group D showed less residual monoblock than did group C. An increase in microvessel density was also observed in groups C and D compared with group B at 4 and 8 weeks postoperative, respectively. This study suggests that bioglass‐β‐TCP monoblock alone exhibits poor potential to repair a 20‐mm femoral defect. However, supplementation with a vascularized periosteal flap and BMP‐2 led to effective vascularization and reliable bone regeneration throughout the monoblock, with concordant material degradation in a timely manner. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 106B: 2148–2156, 2018.