bluuebunny/crossref_metadata_2025_split huggingface dataset:
An informative prior probability distribution of the gompertz parameters for bayesian approaches in paleodemography
Authors: Sasaki Tomohiko , Kondo Osamu 
Published: November 2015

ABSTRACTObjectivesIn paleodemography, the Bayesian approach has been suggested to provide an effective means by which mortality profiles of past populations can be adequately estimated, and thus avoid problems of “age‐mimicry” inherent in conventional approaches. In this study, we propose an application of the Gompertz model using an “informative” prior probability distribution by revising a recent example of the Bayesian approach based on an “uninformative” distribution.MethodsLife‐table data of 134 human populations including those of contemporary hunter‐gatherers were used to determine the Gompertz parameters of each population. In each population, we used both raw life‐table data and the Gompertz parameters to calculate some demographic values such as the mean life‐span, to confirm representativeness of the model. Then, the correlation between the two Gompertz parameters (the Strehler–Mildvan correlation) was re‐established. We incorporated the correlation into the Bayesian approach as an “informative” prior probability distribution, and tested its effectiveness using simulated data.ResultsOur analyses showed that the mean life‐span (≥ age 15) and the proportion of living persons aging over 45 were well‐reproduced by the Gompertz model. The simulation showed that using the correlation as an informative prior provides a narrower estimation range in the Bayesian approach than does the uninformative prior.ConclusionsThe Gompertz model can be assumed to accurately estimate the mean life‐span and/or the proportion of old people in a population. We suggest that the Strehler–Mildvan correlation can be used as a useful constraint in demographic reconstructions of past human populations. Am J Phys Anthropol 159:523–533, 2016. © 2015 Wiley Periodicals, Inc.
Neuromyelitis optica: Evaluation of 871 attacks and 1,153 treatment courses
Authors: Kleiter Ingo , Gahlen Anna , Borisow Nadja , Fischer Katrin , Wernecke Klaus‐Dieter , Wegner Brigitte , Hellwig Kerstin , Pache Florence , Ruprecht Klemens , Havla Joachim , Krumbholz Markus , Kümpfel Tania , Aktas Orhan , Hartung Hans‐Peter , Ringelstein Marius , Geis Christian , Kleinschnitz Christoph , Berthele Achim , Hemmer Bernhard , Angstwurm Klemens , Stellmann Jan‐Patrick , Schuster Simon , Stangel Martin , Lauda Florian , Tumani Hayrettin , Mayer Christoph , Zeltner Lena , Ziemann Ulf , Linker Ralf , Schwab Matthias , Marziniak Martin , Then Bergh Florian , Hofstadt‐van Oy Ulrich , Neuhaus Oliver , Winkelmann Alexander , Marouf Wael , Faiss Jürgen , Wildemann Brigitte , Paul Friedemann , Jarius Sven , Trebst Corinna ,   on behalf of the Neuromyelitis Optica Study Group
Published: November 2015

ObjectiveNeuromyelitis optica (NMO) attacks often are severe, are difficult to treat, and leave residual deficits. Here, we analyzed the frequency, sequence, and efficacy of therapies used for NMO attacks.MethodsA retrospective review was made of patient records to assess demographic/diagnostic data, attack characteristics, therapies, and the short‐term remission status (complete remission [CR], partial remission [PR], no remission [NR]). Inclusion criteria were NMO according to Wingerchuk's 2006 criteria or aquaporin‐4 antibody–positive NMO spectrum disorder (NMOSD). Remission status was analyzed with generalized estimating equations (GEEs), a patient‐based statistical approach.ResultsA total of 871 attacks in 185 patients (142 NMO/43 NMOSD, 82% female) were analyzed. The 1,153 treatment courses comprised high‐dose intravenous steroids (HD‐S; n = 810), plasma exchange (PE; n = 192), immunoadsorption (IA; n = 38), other (n = 80), and unknown (n = 33) therapies. The first treatment course led to CR in 19.1%, PR in 64.5%, and NR in 16.4% of attacks. Second, third, fourth, and fifth treatment courses were given in 28.2%, 7.1%, 1.4%, and 0.5% of attacks, respectively. This escalation of attack therapy significantly improved outcome (p < 0.001, Bowker test). Remission rates were higher for isolated optic neuritis versus isolated myelitis (p < 0.001), and for unilateral versus bilateral optic neuritis (p = 0.020). Isolated myelitis responded better to PE/IA than to HD‐S as first treatment course (p = 0.037). Predictors of CR in multivariate GEE analysis were age (odds ratio [OR] = 0.97, p = 0.011), presence of myelitis (OR = 0.38, p = 0.002), CR from previous attack (OR = 6.85, p < 0.001), and first‐line PE/IA versus HD‐S (OR = 4.38, p = 0.006).InterpretationParticularly myelitis and bilateral optic neuritis have poor remission rates. Escalation of attack therapy improves outcome. PE/IA may increase recovery in isolated myelitis. Ann Neurol 2016;79:206–216
Cyclisierung von Pyrenoligomeren: Cyclohexa‐1,3‐pyrenylen
Authors: Lorbach Dominik , Keerthi Ashok , Figueira‐Duarte Teresa Marina , Baumgarten Martin , Wagner Manfred , Müllen Klaus 
Published: November 2015

AbstractDie Synthese des Makrocyclus Cyclohexa‐1,3‐pyrenylen über sechs Schritte ausgehend von Pyren wird beschrieben. Der nicht aggregierende und stark verdrillte Makrocyclus ist ein blau emittierendes Material. Die Cyclodehydrierung bietet einen vielversprechenden Syntheseansatz für lochhaltiges Nanographen.
Effect of titanium dioxide (TiO2) distribution and minute amounts of carbon black on the opacity of PVDF based white composite films
Authors: Li Tongbing , Sheng Dekun , Xiong Zhengrong , Gao Xiumei , Ji Fance , Yang Yuming 
Published: November 2015

ABSTRACTThere is a contradiction in making completely opaque and white plastic film with a required high TiO2 filling fraction, which resulted in inefficient pigment utilization and high cost. Two methods were used here to overcome the contradiction. Firstly, TiO2 was grafted with poly(methyl methacrylate) (PMMA) by atom transfer radical polymerization to improve the pigment dispersion in poly(vinylidene) fluoride (PVDF). Secondly, minute amounts of carbon black (CB) were added into the PMMA‐g‐TiO2/PVDF system to enhance opacity and decrease TiO2 fraction. The structure, morphology, and properties of PMMA‐g‐TiO2 hybrid particles and composite films were investigated by FTIR, TEM, TGA, SEM, DMA, covering power meter, and UV/VIS spectrophotometer, etc. It was observed that PMMA‐g‐TiO2 was dispersed uniformly as individual particles in PVDF due to the good compatibility between PMMA and PVDF. Therefore, the opacity of PMMA‐g‐TiO2/PVDF films was markedly higher than unmodified‐TiO2/PVDF ones. Adding minute amounts of CB can significantly increase the opacity of the thin film due to its absorption effect on decreasing light transmittance. The contrast ratio (CR) of the PMMA‐g‐TiO2/PVDF film with 20 μm thickness and 25 vol % TiO2 was 97.67%, lower than the critical CR 98% for a complete opacity, however, the CR of sample with 10 vol % TiO2 was 98.1% as the CB concentration was 2 × 10−4 g/cm3, saved more than 15% TiO2. We proposed that a critical thickness d0 existed for the CB/PMMA‐g‐TiO2/PVDF composite films, under which the light reflectance increased as a function of thickness, otherwise, the reflectance kept constant. Besides, d0 could be decreased by increasing CB concentration. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016, 133, 43064.
Modulating properties of chemically crosslinked PEG hydrogels via physical entrapment of silk fibroin
Authors: Bragg John C. , Kweon Haeyong , Jo YouYoung , Lee Kwang Gill , Lin Chien‐Chi 
Published: November 2015

ABSTRACTA variety of polymers of synthetic origins (e.g., poly(ethylene glycol) or PEG) and macromolecules derived from natural resources (e.g., silk fibroin or SF) have been explored as the backbone materials for hydrogel crosslinking. Purely synthetic PEG‐based hydrogels are often chemically crosslinked to possess limited degradability, unless labile motifs are designed and integrated into the otherwise non‐degradable macromers. On the other hand, SF produced by Bombyx mori silkworm can be easily formulated into physical hydrogels. These physical gels, however, are less stable than the chemically crosslinked gels. Here, we present a simple strategy to prepare hybrid PEG‐SF hydrogels with chemically crosslinked PEG network and physically entrapped SF. Visible light irradiation initiated rapid thiol‐acrylate gelation to produce a network composed of non‐degradable poly(acrylate‐co‐NVP) chains, hydrolytically labile thioether ester bonds, and interpenetrating SF fibrils. We evaluated the effect of SF entrapment on the crosslinking efficiency and hydrolytic degradation of thiol‐acrylate PEG hydrogels. We further examined the effect of adding soluble SF or sonicated SF (S‐SF) on physical gelation of the hybrid materials. The impacts of SF or S‐SF inclusion on the properties of chemically crosslinked hybrid hydrogels were also studied, including gel points, gel fraction, equilibrium swelling ratio, and mesh size. We also quantified the fraction of SF retention in PEG hydrogels, as well as the influence of remaining SF on moduli and degradation of chemically crosslinked thiol‐acrylate PEG hydrogels. This simple hybrid hydrogel fabrication strategy should be highly useful in future drug delivery and tissue engineering applications. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016, 133, 43075.
Effect of introducing aib in a designed helical inhibitor of hdm2‐p53 interaction: A molecular dynamics study
Authors: Chattopadhyay Sarbani , Ajani Haresh , Basu Gautam 
Published: November 2015

ABSTRACTAlthough p53 is an intrinsically disordered protein, upon binding to Hdm2, a short stretch (residues 19‐25) comprising the binding epitope assumes a helical backbone. Because the allowed conformational space of α‐aminoisobutyric acid (Aib) is restricted to only the helical basin, Aib‐containing helical mimics of p53 (binding epitope) are expected to inhibit interaction between p53 and Hdm2 with a much stronger affinity than the wild type p53 peptide (binding epitope), due to the entropic advantage associated with Aib. However, the IC50 values for the disruption of p53‐Hdm2 interaction by Aib‐p53 peptides and wild type p53 peptide were found to be comparable (J. Peptide Res. 2002, 60:88–94). To understand why incorporation of Aib didn't substantially increase Hdm2 affinity of Aib‐p53 peptides, a series of molecular dynamics simulations were performed. It was found that despite stabilizing a helical backbone in the unbound state, the Aib residues in Aib‐p53 peptide arrested two functionally important side‐chains (F19 and W23) in non‐productive conformations, resulting in relative side‐chain orientations of the binding triad F19‐W23‐L26 incompatible with the bound conformation. Therefore, although a Aib‐induced pre‐formed helical peptide backbone in the unbound state is expected to favor binding, the locked side‐chain orientations of the binding triad in non‐productive modes would disfavor binding. This study shows that when using Aib to design functionally important helical peptides, care must be taken to consider potential interactions between side‐chains of neighboring residues and Aib in the unbound state. © 2015 Wiley Periodicals, Inc. Biopolymers (Pept Sci) 106: 51–61, 2016.
Computational exploration of a protein receptor binding space with student proposed peptide ligands
Authors: King Matthew D. , Phillips Paul , Turner Matthew W. , Katz Michael , Lew Sarah , Bradburn Sarah , Andersen Tim , McDougal Owen M. 
Published: November 2015

AbstractComputational molecular docking is a fast and effective in silico method for the analysis of binding between a protein receptor model and a ligand. The visualization and manipulation of protein to ligand binding in three‐dimensional space represents a powerful tool in the biochemistry curriculum to enhance student learning. The DockoMatic tutorial described herein provides a framework by which instructors can guide students through a drug screening exercise. Using receptor models derived from readily available protein crystal structures, docking programs have the ability to predict ligand binding properties, such as preferential binding orientations and binding affinities. The use of computational studies can significantly enhance complimentary wet chemical experimentation by providing insight into the important molecular interactions within the system of interest, as well as guide the design of new candidate ligands based on observed binding motifs and energetics. In this laboratory tutorial, the graphical user interface, DockoMatic, facilitates docking job submissions to the docking engine, AutoDock 4.2. The purpose of this exercise is to successfully dock a 17‐amino acid peptide, α‐conotoxin TxIA, to the acetylcholine binding protein from Aplysia californica‐AChBP to determine the most stable binding configuration. Each student will then propose two specific amino acid substitutions of α‐conotoxin TxIA to enhance peptide binding affinity, create the mutant in DockoMatic, and perform docking calculations to compare their results with the class. Students will also compare intermolecular forces, binding energy, and geometric orientation of their prepared analog to their initial α‐conotoxin TxIA docking results. © 2015 by The International Union of Biochemistry and Molecular Biology, 44:63–67, 2016.
Dioxygen Reduction by Nitrogen‐Rich Mesoporous Carbon bearing Electrodeposited Silver Particles
Authors: Tiwari Aarti , Nagaiah Tharamani C. 
Published: November 2015

AbstractThe electrocatalytic activity of silver particles supported on nitrogen‐containing mesoporous carbon materials (NMC) was studied with a view to dioxygen reduction. Silver particles with controlled size and shape on the NMC were synthesized by a double‐pulse electrodeposition technique. Changing the nucleation and growth potential as well as their growth times resulted in varied morphologies of the electrodeposited silver. The effect of the supporting material itself on the activity was assessed by employing variably pyrolyzed NMC supports. The associated kinetic parameters were evaluated by hydrodynamic measurements in alkaline medium. The dioxygen reduction activity was associated with the available surface area, which was determined by double‐layer capacitance measurements. The stability of the catalyst was tested by chronoamperometric measurements both in the presence and absence of methanol. Elemental components were identified by X‐ray diffraction and X‐ray photoelectron spectroscopy techniques.
Catalyst‐Controlled Selectivity in C−S Bond Formation: Highly Efficient Synthesis of C2‐ and C3‐Sulfonylindoles
Authors: Yang Yong , Li Wanmei , Xia Chengcai , Ying Beibei , Shen Chao , Zhang Pengfei 
Published: November 2015

AbstractExploring a potential catalyst system for catalyst‐controlled selectivity in C−S bond formation is a fascinating challenge. Herein, we described two novel and highly efficient methods for the selective synthesis of C2‐ and C3‐sulfonylindoles showing good biological activities by employing iodide and copper catalysts, respectively. Mechanistic studies point to the crucial role of the electronic properties of the sulfonylated intermediates.
Highly Effective Direct Decomposition of Nitric Oxide by Microwave Catalysis over BaMeO3 (Me=Mn, Co, Fe) Mixed Oxides at Low Temperature under Excess Oxygen
Authors: Xu Wentao , Cai Jinjun , Zhou Jicheng , Ou Yingpiao , Long Wei , You Zhimin , Luo Yushang 
Published: November 2015

AbstractThe direct catalytic decomposition of NO with high activity and N2 selectivity is a great challenge at low temperature under excess oxygen. Herein, we report the NO decomposition by microwave catalysis over BaMeO3 (Me=Mn, Co, Fe) mixed oxides for the first time at low temperature under excess oxygen, for which the BaCoO3 catalyst has an outstanding activity with a high NO conversion and N2 selectivity up to 99.8 % and 99.9 %, respectively, even at 250 °C. Comparatively, the best NO conversion is 93.7 % for BaMnO3 and only 64.1 % for BaFeO3 under microwave irradiation. H2 temperature‐programmed reduction, O2 temperature‐programmed desorption, and the microwave‐absorbing properties of the mixed oxides were characterized to illustrate possible reasons that cause such clear differences in the catalytic performance. Importantly, the apparent activation energies for BaMnO3, BaCoO3, and BaFeO3 are as low as 33.4, 13.7, and 46.7 kJ mol−1, respectively, which suggests a significant microwave catalytic effect.
Performance of a Metal Ion‐Doped Titania‐Coated Planar Photocatalytic Microreactor
Authors: Lin Cheng , Liu Mingyan , Yang Zhongguo 
Published: November 2015

AbstractA novel planar photocatalytic microreactor coated with metal ion‐doped TiO2 was fabricated by chemical etching and sol‐gel techniques. The photocatalytic activity of the microreactor was evaluated by studying the degradation of methylene blue (MB) under ultraviolet light, visible light, and sunlight, and encouraging results were obtained. Analyses of the degradation products indicate that demethylation and ring‐opening reactions took place and that the mineralization of MB is a slow process. Kinetic studies of the MB degradation show that metal ion doping increases the reaction order. Comparing the applied microreactor with other conventional microchannel photocatalytic reactors, nearly the same degradation ratios and relatively higher degradation rates per unit reaction volume were obtained.
Laser Processing in the Manufacture of Dye‐Sensitized and Perovskite Solar Cell Technologies
Authors: Mincuzzi Girolamo , Palma Alessandro L. , Di Carlo Aldo , Brown Thomas M. 
Published: November 2015

AbstractDye‐sensitized and perovskite solar cells have seen tremendous efforts in their development in recent years. Amongst these developments are the design and implementation of fabrication techniques that can guarantee high performance as well as scalability over large areas. Laser processing has become a versatile and important tool in many industries and has also been applied successfully to both types of solar cell technologies, culminating in the demonstration of dye solar devices where all temperature treatments have been replaced with laser techniques, and of high‐performance solid‐state perovskite modules. Herein, we introduce concepts and review the available literature, pertaining to the effective utilization of laser beams for the development of both dye‐sensitized and perovskite photovoltaic technologies.
Enhancing the Value of Free Metals in the Synthesis of Lanthanoid Formamidinates: Is a Co‐oxidant Needed?
Authors: Deacon Glen B. , Junk Peter C. , Werner Daniel 
Published: November 2015

AbstractTreatment of N,N′‐bis(aryl)formamidines (ArFormH), N,N′‐bis(2,6‐difluorophenyl)formamidine (DFFormH) or N,N′‐bis(2,6‐diisopropylphenyl)formamidine (DippFormH), with europium metal in CH3CN is an efficient synthesis of the divalent complexes: [{Eu(DFForm)2(CH3CN)2}2] (Eu1) or [Eu(DippForm)2(CH3CN)4] (Eu2). The synthetic method was extended to ytterbium, but the metal required activation by addition of Hg0. With DFFormH in CH3CN, [{Yb(DFForm)2(CH3CN)}2] (Yb1) was obtained in good yield, and [Yb(DFForm)2(thf)3] (Yb3) was obtained from a synthesis in CH3CN/THF. Thus, this synthetic method completely circumvents the use of either salt metathesis, or redox transmetallation/protolysis (RTP) protocols to prepare divalent rare‐earth formamidinates. Heating Yb1 in PhMe/C6D6 resulted in decomposition to trivalent products, including one from a CH3CN activation process. For a synthetic comparison, divalent ytterbium DFForm and DippForm complexes were synthesised by RTP reactions between Yb0, Hg(R)2 (R=Ph, C6F5), and ArFormH in THF, leading to the isolation of either [Yb(DFForm)2(thf)3] (Yb3), or the first five coordinate rare‐earth formamidinate complex [Yb(DippForm)2(thf)] (Yb4 b), and, from adjustment of the stoichiometry, trivalent [Yb(DFForm)3(thf)] (Yb6). Oxidation of Yb3 with benzophenone (bp), or halogenating agents (TiCl4(thf)2, Ph3CCl, C2Cl6) gave [Yb(DFForm)3(bp)] or [Yb(DFForm)2Cl(thf)2], respectively. Furthermore, the structural chemistry of divalent ArForm complexes has been substantially broadened. Not only have the highest and lowest coordination numbers for divalent rare‐earth ArForm complexes been achieved in Eu2 and Yb4 b, respectively, but also dimeric Eu1 and Yb1 have highly unusual ArForm bridging coordination modes, either perpendicular μ‐1κ(N:N′):2κ(N:N′) in Eu1, or the twisted μ‐1κ(N:N′):2κ(N′:F′) DFForm coordination in Yb1, both unprecedented in divalent rare‐earth ArForm chemistry and in the wider divalent rare‐earth amidinate field.
Rhodium‐Catalyzed CS and CN Functionalization of Arenes: Combination of CH Activation and Hypervalent Iodine Chemistry
Authors: Wang Fen , Yu Xinzhang , Qi Zisong , Li Xingwei 
Published: November 2015

AbstractRhodium‐catalyzed sulfonylation, thioetherification, thiocyanation, and other heterofunctionalizations of arenes bearing a heterocyclic directing group have been realized. The reaction proceeds by initial RhIII‐catalyzed CH hyperiodination of arene at room temperature followed by uncatalyzed nucleophilic functionalization. A diaryliodonium salt is isolated as an intermediate, which represents umpolung of the arene substrate, in contrast to previous studies that suggested umpolung of the coupling partner.
Light‐Tunable Generation of Singlet Oxygen and Nitric Oxide with a Bichromophoric Molecular Hybrid: a Bimodal Approach to Killing Cancer Cells
Authors: Fraix Aurore , Blangetti Marco , Guglielmo Stefano , Lazzarato Loretta , Marino Nino , Cardile Venera , Graziano Adriana C. E. , Manet Ilse , Fruttero Roberta , Gasco Alberto , Sortino Salvatore 
Published: November 2015

AbstractThe design, synthesis, photochemical properties, and biological evaluation of a novel photoactivatable bichromophoric conjugate are reported. The compound 1, [4‐(4,4‐difluoro‐2,6‐diiodo‐1,3,5,7‐tetramethyl‐4‐bora‐3a,4a‐diaza‐s‐indacen‐8‐yl)‐N‐(3‐((4‐nitro‐3‐(trifluoromethyl)phenyl)amino)propyl)butanamide] combines a 2,6‐diiodo‐1,3,5,7‐tetramethyl BODIPY derivative as singlet oxygen (1O2) photosensitizer and 4‐nitro‐3‐(trifluoromethyl)aniline (NOPD) as nitric oxide (NO) photodonor, joined by an alkyl spacer. These two chromogenic units absorb in distinct regions of the visible spectrum, and their individual photochemical properties are conserved in the molecular conjugate. Irradiation of the bichromophoric conjugate with green light afforded 1O2 in high quantum yields, whereas 1O2 production was negligible with the use of blue light; under this latter condition, NO was released. Photogeneration of NO and cytotoxic 1O2 can therefore be regulated by appropriately tuning the excitation light wavelength and intensity. Tested on melanoma cancer cells, this resulted in amplified photomortality relative to that of a structurally correlated model compound 2 [4‐(4,4‐difluoro‐2,6‐diiodo‐1,3,5,7‐tetramethyl‐4‐bora‐3a,4a‐diaza‐s‐indacen‐8‐yl)‐N‐(3‐(p‐tolylamino)propyl)butanamide] deprived of the NO‐release capacity. The cellular uptake of 1, evaluated by confocal fluorescence microscopy, showed that the product is localized in the cytoplasm.