bluuebunny/crossref_metadata_2025_split huggingface dataset:
Exploring PTDH–P450BM3 Variants for the Synthesis of Drug Metabolites
Authors: Beyer Nina , Kulig Justyna K. , Fraaije Marco W. , Hayes Martin A. , Janssen Dick B. 
Published: November 2017

AbstractThe conversion of a series of pharmaceutical compounds was examined with three variants of cytochrome P450BM3 fused to phosphite dehydrogenase (PTDH) to enable cofactor recycling. Conditions for enzyme production were optimized, and the purified PTDH–P450BM3 variants were tested against 32 commercial drugs by using rapid UPLC–MS analysis. The sets of mutations (R47L/F87V/L188Q and R47L/F87V/L188Q/E267V/G415S) improved conversion for all compounds, and a variety of products were detected. Product analysis showed that reaction types included C‐hydroxylation, N‐oxidation, demethylation, and aromatization. Interestingly, enzymatic aromatization could occur independent of the addition of reducing coenzyme. These results identified new conversions catalyzed by P450BM3 variants and showed that a small set of mutations in the oxygenase domain could broaden both substrate range and reaction type.
Template‐Assisted Electrospinning of Bubbled Carbon Nanofibers as Binder‐Free Electrodes for High‐Performance Supercapacitors
Authors: Gopalakrishnan Arthi , Sahatiya Parikshit , Badhulika Sushmee 
Published: December 2017

AbstractComparing the performance of recently reported electrospun carbon nanofiber (CNF)‐based supercapacitors, which use binders, we are reporting a binder‐free high‐performance supercapacitor based on porous bubbled surface carbon nanofibers (BCNFs). BCNFs have been synthesized by using a KIT‐6 silica template‐assisted electrospinning process, and they exhibit a high discharge specific capacitance of 287 F g−1 (79.7 mAh g−1). Brunauer−Emmett−Teller and FESEM analyses reveal that BCNFs have a large accessible surface area (593 m2 g−1) and well‐developed pore structures, leading to a high specific capacitance value. Furthermore, a BCNF supercapacitor exhibits good cyclic stability with improved capacity retention in aqueous electrolyte. The use of electrospinning and a hard template method for the synthesis avoids the use of aggressive materials and complicated activations, thereby making it an industry‐compatible process for large‐scale production. The present study, demonstrating the successful synthesis of BCNFs, is a major step ahead in the direction of developing new materials for binder‐free supercapacitors, which hold enormous potential for high‐performance energy storage devices.
Integrating spatial, morphological, and textural information for improved cell type differentiation using Raman microscopy
Authors: Krauß Sascha D. , Yosef Hesham K. , Lechtonen Tatjana , Jütte Hendrik , Tannapfel Andrea , Käfferlein Heiko U. , Brüning Thomas , Roghmann Florian , Noldus Joachim , El‐Mashtoly Samir F. , Gerwert Klaus , Mosig Axel 
Published: November 2017

AbstractRaman microscopy is a well‐established tool for distinguishing different cell types in cell biological or cytopathological applications, since it can provide maps that show the specific distribution of biochemical components in the cell, with high lateral and spatial resolution. Currently, established data analysis approaches for differentiating cells of different types mostly rely on conventional chemometrics approaches, which tend to not systematically utilise the advantages provided by Raman microscopic data sets. To address this, we propose 2 approaches that explicitly exploit the large number of spectra as well as the morphological and textural information that are available in Raman microscopic data sets. Spatial bagging as our first approach is based on a statistical analysis of majority vote over classification results obtained from individual pixel spectra. Based on the Condorcet's Jury Theorem, this approach raises the accuracy of a relatively weak classifier for individual spectra to nearly perfect accuracy at the level of characterising whole cells. Our second approach extracts morphological and textural (morpho‐textural) features from Raman microscopic images to differentiate cell types. While using few wavenumbers of the Raman spectrum only, our results indicate on a quantitative basis that Raman microscopic images carry more morphological and textural information than haematoxylin and eosin (H&E) stained images as the current gold standard in cytopathology. Our 2 approaches promise improved protocols for the fast acquisition of Raman imaging data, for instance, for the morphological analysis of coherent anti‐Stokes Raman spectroscopy microscopic imaging data or for improving the accuracy of fibre optical probe systems by resampling spectra and utilising spatial bagging.
Fluid‐structure interaction of a pulsatile flow with an aortic valve model: A combined experimental and numerical study
Authors: Sigüenza Julien , Pott Desiree , Mendez Simon , Sonntag Simon J. , Kaufmann Tim A.S. , Steinseifer Ulrich , Nicoud Franck 
Published: November 2017

AbstractThe complex fluid‐structure interaction problem associated with the flow of blood through a heart valve with flexible leaflets is investigated both experimentally and numerically. In the experimental test rig, a pulse duplicator generates a pulsatile flow through a biomimetic rigid aortic root where a model of aortic valve with polymer flexible leaflets is implanted. High‐speed recordings of the leaflets motion and particle image velocimetry measurements were performed together to investigate the valve kinematics and the dynamics of the flow. Large eddy simulations of the same configuration, based on a variant of the immersed boundary method, are also presented. A massively parallel unstructured finite‐volume flow solver is coupled with a finite‐element solid mechanics solver to predict the fluid‐structure interaction between the unsteady flow and the valve. Detailed analysis of the dynamics of opening and closure of the valve are conducted, showing a good quantitative agreement between the experiment and the simulation regarding the global behavior, in spite of some differences regarding the individual dynamics of the valve leaflets. A multicycle analysis (over more than 20 cycles) enables to characterize the generation of turbulence downstream of the valve, showing similar flow features between the experiment and the simulation. The flow transitions to turbulence after peak systole, when the flow starts to decelerate. Fluctuations are observed in the wake of the valve, with maximum amplitude observed at the commissure side of the aorta. Overall, a very promising experiment‐vs‐simulation comparison is shown, demonstrating the potential of the numerical method.
Preconditioned augmented Lagrangian formulation for nearly incompressible cardiac mechanics
Authors: Campos Joventino Oliveira , dos Santos Rodrigo Weber , Sundnes Joakim , Rocha Bernardo Martins 
Published: November 2017

AbstractComputational modeling of the heart is a subject of substantial medical and scientific interest, which may contribute to increase the understanding of several phenomena associated with cardiac physiological and pathological states. Modeling the mechanics of the heart have led to considerable insights, but it still represents a complex and a demanding computational problem, especially in a strongly coupled electromechanical setting. Passive cardiac tissue is commonly modeled as hyperelastic and is characterized by quasi‐incompressible, orthotropic, and nonlinear material behavior. These factors are known to be very challenging for the numerical solution of the model. The near‐incompressibility is known to cause numerical issues such as the well‐known locking phenomenon and ill‐conditioning of the stiffness matrix. In this work, the augmented Lagrangian method is used to handle the nearly incompressible condition. This approach can potentially improve computational performance by reducing the condition number of the stiffness matrix and thereby improving the convergence of iterative solvers. We also improve the performance of iterative solvers by the use of an algebraic multigrid preconditioner. Numerical results of the augmented Lagrangian method combined with a preconditioned iterative solver for a cardiac mechanics benchmark suite are presented to show its improved performance.
The π‐Tetrel Bond and its Influence on Hydrogen Bonding and Proton Transfer
Authors: Wei Yuanxin , Li Qingzhong , Scheiner Steve 
Published: December 2017

AbstractThe positive region that lies above the plane of F2TO (T=C and Si) interacts with malondialdehyde (MDA), which contains an intramolecular H‐bond. The T atom of F2TO can lie either in the MDA molecular plane, forming a T⋅⋅⋅O tetrel bond, or F2TO can stack directly above MDA in a parallel arrangement. The former structure is more stable than the latter, and in either case, F2SiO engages in a much stronger interaction than does F2CO, reaching nearly 200 kJ mol−1. The π‐tetrel bond strengthens/weakens the MDA H‐bond when the bond is formed to the hydroxyl/carbonyl group of MDA, and causes an accompanying inhibition/promotion of proton transfer within this H‐bond; this effect is stronger for F2SiO. These same aspects can be tuned by substituents placed on any of the C atoms of MDA, although their effects are not fully correlated with the electron‐withdrawing or electron‐releasing properties of the substituent. A new type of π−π tetrel bond occurs when the π‐hole on the T atom of F2TO approaches the middle carbon atom of MDA from above, and a similar configuration is also found between F2TO and benzene. Evidence for extensive C⋅⋅⋅C π−π tetrel bonding in crystal materials is presented.
A new learning automata based approach for increasing utility of service providers
Authors: Morshedlou Hossein , Meybodi Mohammad Reza 
Published: November 2017

SummaryUtility is an important factor for serviceproviders, and they try to increase their utilities through adopting different policies and strategies. Because of unpredictable failures in systems, there are many scenarios in which the failures may cause random losses for service providers. Loss sharing can decrease negative effects of unexpected random losses. Because of capabilities of learning automata in random and stochastic environments, in this paper, a new learning automaton based method is presented for loss sharing purpose. It is illustrated that the loss sharing can be useful for service providers and helps them to decrease negative effect of the random losses. The presented method can be used especially in collaborative environments such as federated clouds. Results of the conducted experiments show the usefulness of the presented approach to improve utility of service providers.
Cation‐Directed Isomerization of the U28 Uranyl‐Peroxide Cluster
Authors: Oliveri Anna F. , Colla Christopher A. , Callahan Joseph R. , Bogard Gwendolyn , Qiu Jie , Dembowski Mateusz , Burns Peter C. , Casey William H. 
Published: December 2017

AbstractInvited for the cover of this issue are Anna Oliveri from Southern Oregon University, USA, and co‐workers. The cover image shows the outer surface of a nanoscale U28 cage cluster.
The geomorphic cell: a basis for studying connectivity
Authors: Poeppl Ronald E. , Parsons Anthony J. 
Published: December 2017

AbstractAny attempt to measure connectivity within a system requires a set of entities to be defined that permit the connectivity among them to be quantified. Here we propose the geomorphic cell as such an entity. We provide a means to identify these cells, define a terminology for describing cell state, and identify the pathways of connections (connecteins) to and from cells. We conceptualize the geomorphic cell as being a three‐dimensional body of the geomorphosphere, which is delimited from neighbouring cells and neighbouring spheres by different types of boundary. Vertically, the upper boundary of a geomorphic cell is defined by the atmosphere, while the lower boundary is generally formed by the bedrock layer of the lithosphere. Laterally, geomorphic cells are delimited from neighbouring cells with a change in environmental characteristics that determine hydro‐geomorphic boundary conditions (e.g. geology, soils, topography and/or vegetation). Copyright © 2017 John Wiley & Sons, Ltd.
Channelization of a large Alpine river: what is left of its original morphodynamics?
Authors: Scorpio Vittoria , Zen Simone , Bertoldi Walter , Surian Nicola , Mastronunzio Marco , Dai Prá Elena , Zolezzi Guido , Comiti Francesco 
Published: December 2017

AbstractThe Adige River drains 12 200 km2 of the Eastern Alps and flows for 213 km within this mountain range. Similar to other large rivers in Central Europe, the Adige River was subject to massive channelization works during the 19th century. Thanks to the availability of several historical maps, this river represents a very valuable case study to document the extent to which the morphology of the river changed due to channelization and to understand how much is left of its original morphodynamics. The study was based on the analysis of seven sets of historical maps dating from 1803–1805 to 1915–1927, on geomorphological analysis, on the application of mathematical morphodynamic theories and on the application of bar and channel pattern prediction models. The study concerns 115 km of the main stem and 29 km of its tributaries. In the pre‐channelization conditions, the Adige River presented a prevalence of single‐thread channel planforms. Multi‐thread patterns developed only immediately downstream of the main confluences. During the 19th century, the Adige underwent considerable channel adjustment, consisting of channel narrowing, straightening, and reduction of bars and islands. Multi‐thread and single‐thread reaches evolved through different evolutionary trajectories, considering both the channel width and the bar/vegetation interaction. Bar and channel pattern predictors showed good correspondence with the observed patterns, including the development of multi‐thread morphologies downstream of the confluences. Application of the free‐bar predictor helped to interpret the strong reduction – almost complete loss – of exposed sediment bars after the channelization works, quantifying the riverbed inclination to form alternate bars. This morphological evolution can be observed in other Alpine rivers of similar size and similar massive channelization, therefore, a simplified conceptual model for large rivers subjected to channelization is proposed, showing that a relatively small difference in the engineered channel width may have a strong impact on the river dynamics, specifically on bar formation. Copyright © 2017 John Wiley & Sons, Ltd.
Functions of the multi‐interacting protein KIDINS220/ARMS in cancer and other pathologies
Authors: Raza Muhammad‐Zawwad , Allegrini Simone , Dumontet Charles , Jordheim Lars Petter 
Published: November 2017

AbstractDevelopment of an organ and subsequently the whole system from an embryo is a highly integrated process. Although there is evidence that different systems are interconnected during developmental stages, the molecular understanding of this relationship is either not known or only to a limited extent. Nervous system development, amongst all, is maybe the most crucial and complex process. It relies on the correct distribution of specific neuronal growth factors and hormones to the specific receptors. Among the plethora of proteins that are involved in downstream signalling of neuronal growth factors, we find the kinase‐D interacting substrate of 220 kDa (KIDINS220), also known as ankyrin‐rich repeat membrane spanning (ARMS) protein. KIDINS220 has been shown to play a substantial role in the nervous system and vascular system development as well as in neuronal survival and differentiation. It serves as a downstream regulator for many important neuronal and vascular growth factors such as vascular endothelial growth factor (VEGF), the neurotrophin family, glutamate receptors and ephrin receptors. Moreover, activation and differentiation of B‐ and T‐cells, as well as tumour cell proliferation has also shown to be related to KIDINS220. This review comprehensively summarises the existing research data on this protein, with a particular interest in its role in cancer and in other pathologies.
Geochemical, zircon U–Pb–Hf, and whole‐rock Sr–Nd isotopic study of Late Jurassic Sanming A‐type granite in the Wuyi area, Fujian province, Southeast China
Authors: Zhao Xilin , Jiang Yang , Yu Shengyao , Xing Guangfu , Yu Minggang 
Published: December 2017

The Sanming pluton is the only Late Jurassic A‐type granitic intrusion in the Wuyi area, west Fujian Province, Southeast China, and its formation has important implications for our understanding of the tectonic evolution of the region. The U–Pb ages of 157 ± 1 Ma and 159 ± 1.1 Ma were obtained for the pluton by zircon LA–ICP–MS analysis, which is interpreted to be the crystallization age of the Sanming pluton (i.e., Late Jurassic). The pluton has the geochemical characteristics of A‐type granite, such as high K2O+Na2O contents (average 7.703 wt%), FeOT/(FeOT + MgO) ratios (average 0.85), and high 10,000 Ga/Al values and Zr + Nb + Ce + Y (380–446.1 ppm, average 419.2 ppm) contents, but relatively low CaO, Sr, and Eu contents. Zircon saturation temperatures range from 875 °C to 890 °C, also similar to other A‐type granites. The (87Sr/86Sr)i ratios (0.707368–0.71102) and εNd(t) and εHf(t) values (−5.54 to −6.09, and −6.93 to −1.07, respectively), the 2‐stage Nd model ages of 1.50–1.55 Ga, and 2‐stage Hf model ages of 1.25–1.62 Ga, suggest the pluton was derived by extensive fractionation of melts containing both mantle materials and Mesoproterozoic crustal components. The Sanming A‐type granitic pluton is younger than adakitic rocks in the region (162 Ma), suggesting a localized transition from compressional to intraplate extensional tectonics at 162–159 Ma, with mantle‐derived material playing a crucial role in the formation of A‐type granites in the Wuyi Mountain area. This tectonic transition is explained by localized rollback of the subducting Pacific plate.
Validation of T1w‐based segmentations of white matter hyperintensity volumes in large‐scale datasets of aging
Authors: Dadar Mahsa , Maranzano Josefina , Ducharme Simon , Carmichael Owen T. , Decarli Charles , Collins D. Louis ,   Alzheimer's Disease Neuroimaging Initiative
Published: November 2017

AbstractIntroductionFluid‐attenuated Inversion Recovery (FLAIR) and dual T2w and proton density (PD) magnetic resonance images (MRIs) are considered to be the optimum sequences for detecting white matter hyperintensities (WMHs) in aging and Alzheimer's disease populations. However, many existing large multisite studies forgo their acquisition in favor of other MRI sequences due to economic and time constraints.MethodsIn this article, we have investigated whether FLAIR and T2w/PD sequences are necessary to detect WMHs in Alzheimer's and aging studies, compared to using only T1w images. Using a previously validated automated tool based on a Random Forests classifier, WMHs were segmented for the baseline visits of subjects from ADC, ADNI1, and ADNI2/GO studies with and without T2w/PD and FLAIR information. The obtained WMH loads (WMHLs) in different lobes were then correlated with manually segmented WMHLs, each other, age, cognitive, and clinical measures to assess the strength of the correlations with and without using T2w/PD and FLAIR information.ResultsThe WMHLs obtained from T1w‐Only segmentations correlated with the manual WMHLs (ADNI1: r = .743, p < .001, ADNI2/GO: r = .904, p < .001), segmentations obtained from T1w + T2w + PD for ADNI1 (r = .888, p < .001) and T1w + FLAIR for ADNI2/GO (r = .969, p < .001), age (ADNI1: r = .391, p < .001, ADNI2/GO: r = .466, p < .001), and ADAS13 (ADNI1: r = .227, p < .001, ADNI2/GO: r = .190, p < 0.001), and NPI (ADNI1: r = .290, p < .001, ADNI2/GO: r = 0.144, p < .001), controlling for age.ConclusionOur results suggest that while T2w/PD and FLAIR provide more accurate estimates of the true WMHLs, T1w‐Only segmentations can still provide estimates that hold strong correlations with the actual WMHLs, age, and performance on various cognitive/clinical scales, giving added value to datasets where T2w/PD or FLAIR are not available.
Relations between cortical thickness, serotonin 1A receptor binding, and structural connectivity: A multimodal imaging study
Authors: Pillai Rajapillai L. I. , Malhotra Ashwin , Rupert Deborah D. , Wechsler Bennett , Williams John C. , Zhang Mengru , Yang Jie , Mann J. John , Oquendo Maria A. , Parsey Ramin V. , DeLorenzo Christine 
Published: November 2017

AbstractSerotonin 1A (5‐HT1A) receptors play a direct role in neuronal development, cell proliferation, and dendritic branching. We hypothesized that variability in 5‐HT1A binding can affect cortical thickness, and may account for a subtype of major depressive disorder (MDD) in which both are altered. To evaluate this, we measured cortical thickness from structural magnetic resonance imaging (MRI) and 5‐HT1A binding by positron emission tomography (PET) in an exploratory study. To examine a range of 5‐HT1A binding and cortical thickness values, we recruited 25 healthy controls and 19 patients with MDD. We hypothesized increased 5‐HT1A binding in the raphe nucleus (RN) would be negatively associated with cortical thickness due to reduced serotonergic transmission. Contrary to our hypothesis, raphe 5‐HT1A binding was positively correlated with cortical thickness in right posterior cingulate cortex (PCC), a region implicated in the default mode network. Cortical thickness was also positively correlated with 5‐HT1A in each cortical region. We further hypothesized that the strength of 5‐HT1A‐cortical thickness correlation depends on the number of axons between the raphe nucleus and each region. To explore this we related 5‐HT1A–cortical thickness correlation coefficients to the number of tracts connecting that region and the raphe, as measured by diffusion tensor imaging (DTI) in an independent sample. The 5‐HT1A–cortical thickness association correlated significantly with the number of tracts to each region, supporting our hypothesis. We posit a defect in the raphe may affect the PCC within the default mode network in MDD through serotonergic fibers, resulting in increased ruminative processing.
Supply‐side effects from public insurance expansions: Evidence from physician labor markets
Authors: Chen Alice , Lo Sasso Anthony T. , Richards Michael R. 
Published: December 2017

AbstractMedicaid and the Child Health Insurance Programs (CHIP) are key sources of coverage for U.S. children. Established in 1997, CHIP allocated $40 billion of federal funds across the first 10 years but continued support required reauthorization. After 2 failed attempts in Congress, CHIP was finally reauthorized and significantly expanded in 2009. Although much is known about the demand‐side policy effects, much less is understood about the policy's impact on providers. In this paper, we leverage a unique physician dataset to examine if and how pediatricians responded to the expansion of the public insurance program. We find that newly trained pediatricians are 8 percentage points more likely to subspecialize and as much as 17 percentage points more likely to enter private practice after the law passed. There is also suggestive evidence of greater private practice growth in more rural locations. The sharp supply‐side changes that we observe indicate that expanding public insurance can have important spillover effects on provider training and practice choices.