bluuebunny/crossref_metadata_2025_split huggingface dataset:
A multiresolution inversion for imaging the ionosphere
Authors: Yin Ping , Zheng Ya‐Nan , Mitchell Cathryn N. , Li Bo 
Published: June 2017

AbstractIonospheric tomography has been widely employed in imaging the large‐scale ionospheric structures at both quiet and storm times. However, the tomographic algorithms to date have not been very effective in imaging of medium‐ and small‐scale ionospheric structures due to limitations of uneven ground‐based data distributions and the algorithm itself. Further, the effect of the density and quantity of Global Navigation Satellite Systems data that could help improve the tomographic results for the certain algorithm remains unclear in much of the literature. In this paper, a new multipass tomographic algorithm is proposed to conduct the inversion using intensive ground GPS observation data and is demonstrated over the U.S. West Coast during the period of 16–18 March 2015 which includes an ionospheric storm period. The characteristics of the multipass inversion algorithm are analyzed by comparing tomographic results with independent ionosonde data and Center for Orbit Determination in Europe total electron content estimates. Then, several ground data sets with different data distributions are grouped from the same data source in order to investigate the impact of the density of ground stations on ionospheric tomography results. Finally, it is concluded that the multipass inversion approach offers an improvement. The ground data density can affect tomographic results but only offers improvements up to a density of around one receiver every 150 to 200 km. When only GPS satellites are tracked there is no clear advantage in increasing the density of receivers beyond this level, although this may change if multiple constellations are monitored from each receiving station in the future.
Application of analytical diffusion models to outcrop observations: Implications for mass transport by fluid flow through fractures
Authors: Antonellini M. , Mollema P. N. , Del Sole L. 
Published: June 2017

AbstractA pavement outcrop with excellent exposure of spatial relationships among joints, veins, small offset normal faults, and associated alteration halos (redox fronts) provided an opportunity to compare predictions of analytical models for reaction front propagation in a fracture‐matrix system with a real‐field situation. The results have important implications for fluid flow and pollutant transport through a fractured medium. The alteration halos observed suggest that all joints of different sets and most small faults are conductive to meteoric water at shallow depth. On the other hand, veins are local barriers to mass transport by diffusion. By using petrologic and petrophysical data, analytical modeling, and the width of the alteration halos, it was possible to estimate when the fracture network was open to fluid flow. The inferred time for fluid flow and diffusion through the fracture network is sensitive to the porosity n of the rock matrix used in the analytical solutions: 2200 ± 500 years with n = 0.08, 4600 ± 900 years with n = 0.05, and 16,000 ± 4000 with n = 0.02. The second and third age determinations are consistent with the landscape evolution of the area since the end of the last Wűrmian ice age and with the timing required to fill the fractures observed in outcrop. We suggest that analytical modeling is an important tool for the determination of transport and reaction time scales in fractured formations where it is constrained by a robust petrophysical and chemical properties data set.
Development of a land surface model with coupled snow and frozen soil physics
Authors: Wang Lei , Zhou Jing , Qi Jia , Sun Litao , Yang Kun , Tian Lide , Lin Yanluan , Liu Wenbin , Shrestha Maheswor , Xue Yongkang , Koike Toshio , Ma Yaoming , Li Xiuping , Chen Yingying , Chen Deliang , Piao Shilong , Lu Hui 
Published: June 2017

AbstractSnow and frozen soil are important factors that influence terrestrial water and energy balances through snowpack accumulation and melt and soil freeze‐thaw. In this study, a new land surface model (LSM) with coupled snow and frozen soil physics was developed based on a hydrologically improved LSM (HydroSiB2). First, an energy‐balance‐based three‐layer snow model was incorporated into HydroSiB2 (hereafter HydroSiB2‐S) to provide an improved description of the internal processes of the snow pack. Second, a universal and simplified soil model was coupled with HydroSiB2‐S to depict soil water freezing and thawing (hereafter HydroSiB2‐SF). In order to avoid the instability caused by the uncertainty in estimating water phase changes, enthalpy was adopted as a prognostic variable instead of snow/soil temperature in the energy balance equation of the snow/frozen soil module. The newly developed models were then carefully evaluated at two typical sites of the Tibetan Plateau (TP) (one snow covered and the other snow free, both with underlying frozen soil). At the snow‐covered site in northeastern TP (DY), HydroSiB2‐SF demonstrated significant improvements over HydroSiB2‐F (same as HydroSiB2‐SF but using the original single‐layer snow module of HydroSiB2), showing the importance of snow internal processes in three‐layer snow parameterization. At the snow‐free site in southwestern TP (Ngari), HydroSiB2‐SF reasonably simulated soil water phase changes while HydroSiB2‐S did not, indicating the crucial role of frozen soil parameterization in depicting the soil thermal and water dynamics. Finally, HydroSiB2‐SF proved to be capable of simulating upward moisture fluxes toward the freezing front from the underlying soil layers in winter.
Cytochrome
c
Peroxidase
Authors: Chreifi Georges , Poulos Thomas L 
Published: June 2017

Abstract

Cytochrome
c
peroxidase (CcP), produced by
Saccharomyces cerevisiae
, is a heme peroxidase that catalyzes the reduction of H
2
O
2
to water using electrons from two molecules of ferrocytochrome
c
. CcP has played a unique role in the early studies of enzymology and biological electron transfer and in our understanding of how heme‐containing enzymes stabilize higher oxidation states. Recently, a heme peroxidase from the parasitic protozoan
Leishmania major
(LmP) was also confirmed to be a CcP. This article briefly describes our current knowledge of CcP (and LmP) biochemistry and structural biology.
Theoretical Studies on Tyrosinase Models
Authors: Hoffmann Alexander , Herres‐Pawlis Sonja 
Published: June 2017

AbstractCopper–dioxygen chemistry and the corresponding tyrosinase‐inspired reactivity are regarded as a torture track for computational chemistry, since a strong dependence of the results from the included amount of exact exchange, the basis set size and inclusion of empirical dispersion has been found. In the last years, density functional theory has become the workhorse for the investigation of reaction mechanisms in this area. Pure and hybrid functionals have been found to be useful to investigate the equilibrium between isomeric side‐on peroxide dicopper(II) species (P) and bis(μ‐oxo) dicopper(III) species (O). Moreover, the coordination of the phenolate to the Cu2O2core with subsequent hydroxylation step has been studied by several groups. Here, the results of whether the OO bond scission occurs before or after phenolate coordination depend on the size of the regarded system, and the question is still open whether aPor anOcore performs the crucial C–H activation step. Further studies also focused on the Cu2O2species formation process starting with copper(I) and dioxygen and also on the ligand hydroxylation—always with view to experimental studies owing to the increasing computational power. Hence, the focus shifted from the study of rather small NH3‐stabilized systems to realistic and sometimes even catalytically active complexes. Methodology benchmarking moved to coupled‐cluster methods and finally toward benchmarking of energies of experimentally determined equilibria. Together with potential energy surface (PES) scans, charge decomposition analyses (CDA), and natural bonding orbital (NBO) analyses, important insights into the reaction mechanisms have been obtained and many more will be awaited to resolve the full catalytic cycle of tyrosinase.
Conjugated Inorganic–Organic Hybrid Polymers
Authors: Helten Holger 
Published: June 2017

Abstract
Conjugated polymers with conducting (upon doping) or semiconducting properties have attracted considerable attention owing to their use as cost‐effective, lightweight materials for electronic and optoelectronic device applications such as (polymer‐based) organic light‐emitting diodes (OLEDs/PLEDs), organic photovoltaics (OPV), and organic field‐effect transistors (OFETs), or as sensory or bioimaging materials. In recent years, the incorporation of inorganic elements into conjugated organic frameworks has emerged as an effective strategy to develop novel hybrid materials with intriguing properties and functions that cannot be achieved with purely organic compounds. Particularly, inorganic–organic hybrid polymers, that is, macromolecules that comprise organic building blocks and inorganic elements in the main chain combine the best of both worlds. This article provides an overview of the basic concepts and recent advances in the development of inorganic–organic hybrid polymers functionalized by main‐group elements.
Fumarate and Nitrate Reduction Regulator (FNR)
Authors: Volbeda Anne , Nicolet Yvain , Fontecilla‐Camps Juan C 
Published: June 2017

AbstractMany microorganisms can thrive under both aerobic and anaerobic conditions. This metabolic plasticity is conferred to these microbes by several protein sensors including the fumarate nitrate reduction regulator FNR. FNR belongs to the CRP family of homodimeric transcription regulators. It uniquely binds one [4Fe–4S] cofactor per monomer. It is also the only member of this family that in Gram‐negative bacteria is known to modulate DNA binding through a monomer–dimer equilibrium that depends on the integrity of its [4Fe–4S] clusters. Under anaerobic conditions, the [4Fe–4S]‐containing FNR binds to DNA and controls the expression of over a hundred genes. Upon oxygen exposure, the metal cluster undergoes a progressive disassembly process that includes [3Fe–4S] and [2Fe–2S] centers. [2Fe–2S]‐containing FNR is monomeric and cannot bind to DNA. We have recently determined the crystal structure of FNR fromAliivibrio fischeri. We have combined our structural results with numerous previous mutagenesis studies to postulate that the monomer–monomer interface of FNR is ‘imperfect’ and that dimer dissociation is controlled by very fine‐tuned repulsive and attractive interactions, including a salt bridge at the N‐terminus of the dimerization helix. [4Fe–4S] cluster disassembly induces the disruption of this salt bridge and the subsequent unzipping of the FNR homodimer.
Metal–Carbohydrate Interactions/Complexes
Authors: Mikata Yuji 
Published: June 2017

Abstract
This review introduces recent progress related to carbohydrate–metal interactions and carbohydrate‐based metal complexes. Carbohydrates are ubiquitous natural resources with highly diverse and ordered structures that serve as valuable material pools for life science and fine chemicals. In this context, efficient methods for degradation and molecular transformations of natural polysaccharides into useful compounds promoted by metal–carbohydrate interactions have been investigated. Carbohydrate‐bearing metal complexes exhibit several benefits including targeting to specific cells, enhanced cellular uptake, water solubility, and chirality. Such properties of carbohydrate–metal complexes are utilized in chemotherapy, imaging, catalysis, and other material sciences. Platinum and other metal complexes with carbohydrate ligands as anticancer agents, carbohydrate‐based drug candidates against Alzheimer's diseases, and photosensitizers are possible medicinal applications. Fluorescence, magnetic resonance, and radioactivity of carbohydrate‐based metal complexes are frequently used modalities for molecular imaging. In addition, many carbohydrate–metal complexes are used as catalysts in asymmetric synthesis. These attractive properties of carbohydrate–metal interactions and carbohydrate‐conjugated metal complexes will provide new frontiers in material and life sciences in the future.
Dysregulation of 14‐3‐3 proteins in neurodegenerative diseases with Lewy body or Alzheimer pathology
Authors: McFerrin Michael B. , Chi Xiaofei , Cutter Gary , Yacoubian Talene A. 
Published: June 2017

AbstractObjectiveThe highly conserved 14‐3‐3 proteins interact with key players involved in Parkinson's disease (PD) and other neurodegenerative disorders. We recently demonstrated that 14‐3‐3 phosphorylation is increased in PD models and that increased 14‐3‐3 phosphorylation reduces the neuroprotective effects of 14‐3‐3 proteins. Here, we investigated whether 14‐3‐3 phosphorylation is altered in postmortem brains from control, PD, Alzheimer's Disease (AD), Alzheimer's with Lewy Bodies (ADLB), Dementia with Lewy Bodies (DLB), and Progressive Supranuclear Palsy (PSP) subjects at three conserved sites: serine 58 (S58), serine 185 (S185), and serine 232 (S232).MethodsS58, S185, and S232 phosphorylation was measured by western blot analysis of Triton X‐100 soluble and insoluble fractions from postmortem temporal cortex.ResultsThe ratio of soluble phospho‐S232 to insoluble phospho‐S232 was reduced by 32%, 60%, 37%, and 52% in PD, AD, ADLB, and DLB, respectively. S185 and S58 phosphorylation were mildly elevated in the soluble fraction in DLB. We also noted a dramatic reduction in soluble pan 14‐3‐3 levels by ~35% in AD, ADLB, and DLB. Lower ratios of soluble to insoluble S232 phosphorylation (pointing to higher insoluble pS232) correlated with lower soluble pan 14‐3‐3 levels, suggesting that S232 phosphorylation may promote insolubilization of 14‐3‐3s. The phospho‐S232 ratio and soluble pan 14‐3‐3 levels correlated with clinical and pathological severity.InterpretationThese data reveal dysregulation of 14‐3‐3 proteins in neurodegeneration associated with Lewy body or Alzheimer pathology. S232 phosphorylation may drive insolubilization of 14‐3‐3s and thus contribute to the pathophysiology in neurodegenerative disorders associated with Lewy body or Alzheimer pathology.
Individual Differences in Training Gains and Transfer Measures: An Investigation of Training Curves in Children with Attention‐Deficit/Hyperactivity Disorder
Authors: van der Donk Marthe L.A. , van Viersen Sietske , Hiemstra‐Beernink Anne‐Claire , Tjeenk‐Kalff Ariane C. , van der Leij Aryan , Lindauer Ramón J.L. 
Published: June 2017

SummaryCurrently, evidence for the beneficial effects of working memory (WM) training on transfer measures in children with attention‐deficit/hyperactivity disorder (ADHD) is inconsistent. Although there is accumulating evidence for the role of individual differences in training and transfer gains of cognitive training, this area has been left unexplored for children with ADHD. In the current study, an advanced latent growth curve model analysis was used to investigate the individual differences in learning curves (training gains) of WM training tasks within a new cognitive intervention ‘Paying Attention in Class’. It was investigated whether certain baseline variables (age, intelligence quotient, externalizing behaviour problems and presence of learning disability) predicted the learning curves and how these individual learning curves influenced near‐transfer and far‐transfer measures. A total of 164 children diagnosed with ADHD, between the age of 8 and 12 years old, followed this new Paying Attention in Class intervention. WM (near‐transfer) and academic performance (far‐transfer) measures were assessed before treatment and directly after treatment. Results showed that individual differences at the start of training were predicted by age and intelligence quotient, but the individual differences in learning curves were not predicted by any of the baseline variables. Both for the verbal and the visuospatial WM training, children with larger training gains (i.e. steeper training curves) showed larger benefits on the near untrained transfer measures. These effects were absent for the far‐transfer measures. Current study shows that training WM is quite complex and has its limitations for children with ADHD. Nonetheless, it highlights that training and transfer gains are affected by many different factors and warrants the need of a more in‐depth investigation of individual differences in future studies.Copyright © 2017 John Wiley & Sons, Ltd.
Chlorotrimethylsilane and Sodium Iodide: A Useful Combination for the Regioselective Deoxygenation of Arylalkyl‐α‐Diketones
Authors: Yuan Ling‐Zhi , Zhao Guangkuan , Hamze Abdallah , Alami Mouad , Provot Olivier 
Published: June 2017

AbstractAn efficient regioselective deoxygenation of arylalkyl‐1,2‐diketones by the couple trimethylsilylchloride/sodium iodide has been reported. In all cases, the deoxygenation takes place on the carbonyl group (Cα=O) proximal to the aromatic ring in methylene chloride at room temperature in good yields, furnishing a series of variously functionalized alkylbenzylketones. A large range of functional groups were well tolerated on the ortho‐, meta‐ and para‐positions by this mild process regardless of their electronic effects, demonstrating the general character of the present methodology. The trimethylsilylchloride/sodium iodide reducing process was also successfully applied to reduce α‐ketoacid and α‐ketoester substrates.magnified image
Safety and efficacy of recombinant activated coagulation factor VII in congenital hemophilia with inhibitors in the home treatment setting: A review of clinical studies and registries
Authors: Young Guy , Escobar Miguel A. , Pipe Steven W. , Cooper David L. 
Published: June 2017

AbstractSelf‐administration of factor and bypassing agents by persons with hemophilia in the home setting is recommended to facilitate earlier intervention after bleeding episodes. The objective of this review was to summarize recombinant activated coagulation factor VII (rFVIIa) safety and efficacy data from clinical trials and patient registries documenting use in the home treatment setting in people with congenital hemophilia with inhibitors (CHwI). A total of 16 studies and registries were identified for inclusion; 14 evaluated on‐demand treatment of acute bleeding episodes (865 patients, 9024 bleeding episodes) and 2 evaluated use for secondary prophylaxis (108 patients, 42,861 prophylaxis days). In the on‐demand studies, efficacy was consistently high (81%‐96%), and thrombotic events were uncommon (n = 3). In the secondary prophylaxis studies, rFVIIa was associated with a 45% to 59% reduction in bleeding episodes and no thrombotic events. These data support the clinical practice of administering rFVIIa in patients in the home treatment setting after initiation under a physician's care.
Super absorbent, light, and highly flame retardant cellulose‐based aerogel crosslinked with citric acid
Authors: Kaya Mehmet 
Published: June 2017

ABSTRACTLight (0.089–0.12 g cm−3), superabsorbent (84–99 g water/1 g aerogel), and highly flame retardant non‐crosslinked cellulose aerogel (CA) and crosslinked cellulose aerogel (CL‐CA) have been successfully produced from pruning waste of blueberry tree. The prepared aerogels with three dimensional porous structure have a remarkably thermal stability and flame retardant performance, which totally burned after 136–200 s. Besides, CA and CL‐CA have an important Brunauer–Emmet–Teller surface area, which are 348 and 275 m2 g−1, respectively. The concepts of this study are simple and bio‐wastes are easily available and sustainable at low cost, and therefore, the current process is appropriate for industrial scale production and has a significant potential in the future of green materials. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45315.
Tragwerksplanung und Bauen im denkmalgeschützten Bestand am Beispiel der Neugestaltung des Kulturpalasts in Dresden
Authors: Pfeifer Matthias , Lindner Hendrik 
Published: June 2017

AbstractDer in der zweiten Hälfte der 1960er Jahre errichtete „Palast der Kultur” war mit seinen Räumen für künstlerische Betätigung sowie seinem großen Veranstaltungssaal in der Baugeschichte der Stadt Dresden und der ehemaligen DDR ein herausragendes und einzigartiges Gebäude. Nachdem vor allem brandschutztechnische Mängel einen Weiterbetrieb in der bisherigen Form nicht mehr zuließen, hat sich die Stadt Dresden nach mehreren Studien dazu entschlossen, den Kulturpalast einer neuen multifunktionalen Nutzung zuzuführen. Das für diese herausfordernde Baumaßnahme mit der Tragwerksplanung beauftragte Ingenieurbüro ProfessorPfeiferundPartner untersuchte zuerst das vor rund 50 Jahren errichtete mehrgeschossige Bestandsgebäude umfassend auf Standsicherheit und Durchführbarkeit der geplanten, trotz Denkmalschutz durchaus erheblichen Eingriffe in die Bestandsstruktur zum Zwecke von Umgestaltungen und Nutzungsänderungen. Die weiteren Aufgaben umfassten neben der „behutsamen” Ertüchtigung verbleibender Geschossdecken die Einfügung eines neuen, modernen Konzertsaals für höchste akustische Ansprüche, was umfangreiche Abbruchmaßnahmen, schwierige Bauzustände und die Einfügung komplett neuer, weit gespannter Tragwerksteile mit sich brachte.
Doppelwand aus Ultrahochleistungsbeton
Authors: Preinstorfer Philipp , Kollegger Johann 
Published: June 2017

AbstractAm Institut für Tragkonstruktionen der TU Wien wurde eine neue Konstruktionsmethode für Doppelwandelemente aus Ultrahochleistungsbetonen (UHPC) entwickelt. Durch die Verwendung dieser Betone, mit ihren in Bezug auf Dauerhaftigkeit und Festigkeit sehr guten Eigenschaften, ist es möglich, die Wanddicken der Doppelwandelemente auf bis zu 30 mm zu reduzieren. Damit einhergehend kommt es zu einer Reduktion der Transport‐ und Montagekosten bzw. auch des Platzbedarfs im Endzustand. Problematisch dabei sind vor allem die glatte Oberfläche an den Innenseiten der UHPC‐Wandelemente, wodurch die Verbundfugentragfähigkeit wesentlich reduziert wird, sowie die geringe Verankerungstiefe der Verbindungsmittel. Die neu entwickelte Konstruktionsmethode bietet einen praktikablen Lösungsansatz für diese Problemstellungen, um eine funktionsfähige Doppelwand aus Ultrahochleistungsbeton herzustellen. Dazu wurden zahlreiche Voruntersuchungen durchgeführt sowie aufbauend darauf Prototypen geplant und hergestellt, um die Funktionsfähigkeit nachzuweisen. In diesem Beitrag wird der prinzipielle Lösungsansatz näher erläutert und im Anschluss daran auf die Planung und den Bau der Prototypen eingegangen. Am Ende werden offene Fragestellungen diskutiert und Zukunftsperspektiven gegeben.
Structural Motifs for Modeling Sulfur‐Poly(acrylonitrile) Composite Materials in Sulfur‐Lithium Batteries
Authors: Zhu Tianwei , Mueller Jonathan E. , Hanauer Matthias , Sauter Ulrich , Jacob Timo 
Published: June 2017

AbstractKey structural motifs of cyclized‐poly(acrylonitrile) (PAN) and sulfur/PAN composite (SPAN) are identified and their energies are evaluated using density functional theory (DFT). Energetically favorable structural motifs are utilized to design smaller representative molecular models of both PAN and SPAN for in‐depth investigations. A zig‐zag configuration with multiple kink sites is energetically favorable for PAN materials, with the carbon kink site being the most reactive site. To form SPAN, sulfur binds to this kink site, resulting in structures typically containing S=C double bonds at kink sites and S chains that bridge between neighboring PAN fragments. It is found that the formation of large sulfur rings is possible because they are flexible enough to accommodate their length to the shape of the PAN fragment.