bluuebunny/crossref_metadata_2025_split huggingface dataset:
Dynamo saturation in direct simulations of the multi‐phase turbulent interstellar medium
Authors: Bendre A. , Gressel O. , Elstner D. 
Published: December 2015

AbstractThe ordered magnetic field observed via polarised synchrotron emission in nearby disc galaxies can be explained by a mean‐field dynamo operating in the diffuse interstellar medium (ISM). Additionally, vertical‐flux initial conditions are potentially able to influence this dynamo via the occurrence of the magnetorotational instability (MRI). We aim to study the influence of various initial field configurations on the saturated state of the mean‐field dynamo. This is motivated by the observation that different saturation behaviour was previously obtained for different supernova rates. We perform direct numerical simulations (DNS) of three‐dimensional local boxes of the vertically stratified, turbulent interstellar medium, employing shearing‐periodic boundary conditions horizontally. Unlike in our previous work, we also impose a vertical seed magnetic field. We run the simulations until the growth of the magnetic energy becomes negligible. We furthermore perform simulations of equivalent 1D dynamo models, with an algebraic quenching mechanism for the dynamo coefficients. We compare the saturation of the magnetic field in the DNS with the algebraic quenching of a mean‐field dynamo. The final magnetic field strength found in the direct simulation is in excellent agreement with a quenched α) dynamo. For supernova rates representative of the Milky Way, field losses via a Galactic wind are likely responsible for saturation. We conclude that the relative strength of the turbulent and regular magnetic fields in spiral galaxies may depend on the galaxy's star formation rate. We propose that a mean field approach with algebraic quenching may serve as a simple sub‐grid scale model for galaxy evolution simulations including a prescribed feedback from magnetic fields. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Magnetic field and radius of the innermost stable circular orbit near super‐massive black holes in active galactic nuclei
Authors: Piotrovich M. Yu. , Gnedin Yu. N. , Silant'ev N. A. , Natsvlishvili T. M. , Buliga S. D. 
Published: December 2015

AbstractMagnetic fields in an accretion disk around the central black hole can modify the size of the innermost stable circular orbit (ISCO) and can produce a difference to the classical Novikov‐Thorne radius. We estimated the ISCO magnetic field strength from the polarimetric observations of the accretion‐disk radiation. This estimate is obtained taking into account the effect of the Faraday rotation of the polarization plane at the distance of the mean free path of photons between successive electron scattering events. We present the new method for estimating the ISCO radius in the accretion disk, i.e. in the nearest vicinity of a central black hole. Our estimates confirmed the Frolov, Shoom & Tzounis (2014) and Ranea‐Sandoval & Garcia (2015) conclusion that the magnetic field in the accretion disk decreases the size of the innermost stable circular orbit. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Chemical composition of a sample of bright solar‐metallicity stars
Authors: Caffau E. , Mott A. , Steffen M. , Bonifacio P. , Strassmeier K. G. , Gallagher A. , Faraggiana R. , Sbordone L. 
Published: December 2015

AbstractWe present a detailed analysis of seven young stars observed with the spectrograph SOPHIE at the Observatoire de Haute‐Provence for which the chemical composition was incomplete or absent in the literature. For five stars, we derived the stellar parameters and chemical compositions using our automatic pipeline optimized for F, G, and K stars, while for the other two stars with high rotational velocity, we derived the stellar parameters by using other information (parallax), and performed a line‐by‐line analysis. Chromospheric emission‐line fluxes from Caii are obtained for all targets. The stellar parameters we derive are generally in good agreement with what is available in the literature. We provide a chemical analysis of two of the stars for the first time. The star HIP 80124 shows a strong Li feature at 670.8 nm implying a high lithium abundance. Its chemical pattern is not consistent with it being a solar sibling, as has been suggested. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Long‐term survival for infants born with orofacial clefts in Western Australia
Authors: Bell Jane C. , Nassar Natasha , Bower Carol , Turner Robin M. , Raynes‐Greenow Camille 
Published: December 2015

BACKGROUNDOnly two population‐based studies have reported survival beyond 15 years for individuals with orofacial clefts (OFC), and only for individuals with isolated OFC. Compared with the general population, long‐term survival was similar for individuals with cleft lip only, and lower for individuals with cleft palate only. Results for those born with isolated cleft lip and cleft palate were inconsistent.METHODSUsing linked population‐based health data, including a congenital anomaly register with active surveillance and diagnoses up to 6 years, we compared survival at 1, 5, and 20 years for infants born 1980 to 2010 with, and without OFC.RESULTSOf the 8112 live born infants in the cohort, 186 died before 20 years; most (81%) died during infancy. Compared with infants without OFC, infants born with all types of isolated OFC ± additional minor anomalies had similar infant survival (around 99%), but we found lower survival for infants with all cleft types and an additional major anomaly (66–84%). From 1 to 5 years, only infants with cleft palate only and an additional major anomaly had lower survival (97%) compared with children without OFC (99.9%). From 5 to 20 years, children with all cleft types, with or without additional major anomalies had similar survival to children without OFC (98–100%).CONCLUSIONParents with a child diagnosed with an OFC ± additional minor anomalies only can be reassured that the OFC does not influence survival rates in infancy, or long‐term. Infant survival was lower only for children with OFC and additional major anomalies. Birth Defects Research (Part A) 106:172–177, 2016. © 2015 Wiley Periodicals, Inc.
Visualizing Compound Distribution during Zebrafish Embryo Development: The Effects of Lipophilicity and DMSO
Authors: de Koning Coco , Beekhuijzen Manon , Tobor‐Kapłon Marysia , de Vries‐Buitenweg Selinda , Schoutsen Dick , Leeijen Nico , van de Waart Beppy , Emmen Harry 
Published: December 2015

The predictability of the zebrafish embryo model is highly influenced by internal exposure of the embryo/larva. As compound uptake is likely to be influenced by factors such as lipophilicity, solvent use, and chorion presence, this article focuses on investigating their effects on compound distribution within the zebrafish embryo. To visualize compound uptake and distribution, zebrafish embryos were exposed for 96 hr, starting at 4 hr postfertilization, to water‐soluble dyes: Schiff's reagent (logP –4.63), Giemsa stain (logP –0.77), Van Gierson stain (logP 1.64), Cresyl fast violet (logP 3.5), Eosine Y (logP 4.8), Sudan III (logP 7.5), and Oil red O (logP 9.81), with and without 1% dimethyl‐sulfoxide (DMSO). Three additional compounds were used to analytically determine the uptake and distribution: Acyclovir (logP –1.56), Zidovudine (logP 0.05), and Metoprolol Tartrate Salt (logP 1.8). Examinations were performed every 24 hr. Both methods (visualization and specific analysis) showed that exposure to higher logP values results in higher compound uptake. Specific analysis showed that for lipophilic compounds >90% of compound is taken up by the embryo. For hydrophilic compounds, >90% of compound within the complete egg could not be associated to embryo or chorion and is probably distributed into the perivitelline space. Overall, internal exposure analyses on at least two occasions (i.e., before and after hatching) is crucial for interpretation of zebrafish embryotoxicity data, especially for compounds with extreme logP values. DMSO did not affect exposure when examined with the visualization method, however, this method might be not sensitive enough to draw hard conclusions.
Adenine methylation in eukaryotes: Apprehending the complex evolutionary history and functional potential of an epigenetic modification
Authors: Iyer Lakshminarayan M. , Zhang Dapeng , Aravind L. 
Published: December 2015

While N6‐methyladenosine (m6A) is a well‐known epigenetic modification in bacterial DNA, it remained largely unstudied in eukaryotes. Recent studies have brought to fore its potential epigenetic role across diverse eukaryotes with biological consequences, which are distinct and possibly even opposite to the well‐studied 5‐methylcytosine mark. Adenine methyltransferases appear to have been independently acquired by eukaryotes on at least 13 occasions from prokaryotic restriction‐modification and counter‐restriction systems. On at least four to five instances, these methyltransferases were recruited as RNA methylases. Thus, m6A marks in eukaryotic DNA and RNA might be more widespread and diversified than previously believed. Several m6A‐binding protein domains from prokaryotes were also acquired by eukaryotes, facilitating prediction of potential readers for these marks. Further, multiple lineages of the AlkB family of dioxygenases have been recruited as m6A demethylases. Although members of the TET/JBP family of dioxygenases have also been suggested to be m6A demethylases, this proposal needs more careful evaluation.Also watch the Video Abstract.
Valeric acid induces cell cycle arrest at G1 phase in CHO cell cultures and improves recombinant antibody productivity
Authors: Park Jin Hyoung , Noh Soo Min , Woo Ju Rang , Kim Jong Won , Lee Gyun Min 
Published: December 2015

AbstractTo find a more effective chemical reagent for improved monoclonal antibody (mAb) production, eight chemical reagents (curcumin, quercein, DL‐sulforaphane, thymidine, valeric acid, phenyl butyrate, valproic acid, and lithium chloride) known to induce cell cycle arrest were examined individually as chemical additives to recombinant CHO (rCHO) cell cultures producing mAb. Among these chemical additives, valeric acid showed the best production performance. Valeric acid decreased specific growth rate (μ), but increased culture longevity and specific mAb productivity (qmAb) in a dose‐dependent manner. The beneficial effect of valeric acid on culture longevity and qmAb outweighed its detrimental effect on μ, resulting in 2.9‐fold increase in the maximum mAb concentration when 1.5 mM valeric acid was added to the cultures. Furthermore, valeric acid did not negatively affect the mAb quality attributes with regard to aggregation, charge variation, and galactosylation. Unexpectedly, galactosylation of the mAb increased by the 1.5 mM valeric acid addition. Taken together, the results obtained here demonstrate that valeric acid is an effective chemical reagent to increase mAb production in rCHO cells.
α‐Helix‐peptides comprising the human nuclear receptor ERRγ competitively provoke inhibition of functional homomeric dimerization
Authors: Liu Xiaohui , Nishimura Hirokazu , Fujiyama Akina , Matsushima Ayami , Shimohigashi Miki , Shimohigashi Yasuyuki 
Published: December 2015

ABSTRACTEstrogen‐related receptor γ (ERRγ) is a constitutively active nuclear receptor functioning as a transcription factor. ERRγ binds to a single half site designated as ERRE that has only a single DNA‐binding motif. However, with regard to the subunit structure, it remains a matter of controversy whether ERRγ binds as a monomer or dimer. Because the ligand‐binding domain (LBD) of ERRγ was in a homodimer form in its X‐ray crystal structure, the peptide fragments present in the dimer interfaces would perturb or destabilize the dimer structure by inhibiting the mutual interaction among ERRγ molecules. Thus, to demonstrate the essential homodimer structure of ERRγ, we utilized the peptides corresponding to the α‐helix peptides 7 (H7), H9, and H10/11 in order to test such inhibitor activity. These selections were done based on a structural analysis of the X‐ray crystal structures of ERRγ‐LBD, which forms a head‐to‐head dimer structure. Peptides were evaluated by means of a luciferase reporter gene assay, in which ERRγ exhibited a high constitutive activity with no ligand. When the peptide was expressed in the HeLa cells together with ERRγ, these peptides clearly showed a concentration‐dependent activity inhibition, indicating that ERRγ is indeed homodimerized as required for DNA transcription activity. The present results strongly suggest that human nuclear receptor ERRγ functions as a genuine homomeric dimer with symmetrical dimeric interface regions. © 2015 Wiley Periodicals, Inc. Biopolymers (Pept Sci) 106: 547–554, 2016.
Outcomes with multimodal therapy for elderly patients with rectal cancer
Authors: Thiels C A , Bergquist J R , Meyers A J , Johnson C L , Behm K T , Hayman A V , Habermann E B , Larson D W , Mathis K L 
Published: December 2015

Abstract

Background
Treatment guidelines for stage II and III rectal cancer include neoadjuvant chemoradiotherapy, surgery and postoperative adjuvant chemotherapy. Although data support this recommendation in younger patients, it is unclear whether this benefit can be extrapolated to elderly patients (aged 75 years or older).

Methods
This was a retrospective review of patients aged at least 75 years with stage II or III rectal cancer who underwent surgery with curative intent from 1996 to 2013 at the Mayo Clinic. Kaplan–Meier analysis and log rank test were used to compare overall survival between therapy groups. Cox proportional hazards model was used to estimate the independent effect of treatment group on survival.

Results
A total of 160 elderly patients (median age 80 years) with stage II (66) and stage III (94) rectal cancer underwent surgical resection. Only 30·0 and 33·8 per cent received neoadjuvant or adjuvant therapy respectively. Among patients with stage II disease, there was no significant difference in 60-month survival between patients who received any additional therapy and those who had surgery alone (55 versus 38 per cent respectively; P = 0·184), whereas additional therapy improved survival in patients with stage III tumours (58 versus 30 per cent respectively; P = 0·007). Multivariable analysis found a survival benefit for additional therapy in elderly patients with stage III disease (hazard ratio 0·58, 95 per cent c.i. 0·34 to 0·98).

Conclusion
A multimodal approach in elderly patients with stage III rectal cancer improved oncological outcomes.
Implications of Teacher Life–Work Histories for Conceptualisations of ‘Care’: Narratives from Rural Zimbabwe
Authors: Coultas Clare , Broaddus Elena , Campbell Catherine , Andersen Louise , Mutsikiwa Alice , Madanhire Claud , Nyamukapa Connie , Gregson Simon 
Published: December 2015

AbstractSchools are increasingly seen as key sites for support to HIV‐affected and other vulnerable children, and teachers are assigned the critical role of identifying and providing psychosocial support. Drawing on the life–work history narratives of 12 teachers in Zimbabwe, this paper explores the psychosocial processes underpinning teachers' conceptualisations of these caring roles. The influence of prolonged adversity, formative relationships, and broader patterns of social and institutional change in teacher identity formation processes speak to the complex and embodied nature of understandings of ‘care’. In such extreme settings teachers prioritise the material and disciplinary aspects of ‘care’ that they see as essential for supporting children to overcome hardship. This focus not only means that emotional support as envisaged in international policy is commonly overlooked, but also exposes a wider ideological clash about childrearing. This tension together with an overall ambivalence surrounding teacher identities puts further strain on teacher–student relationships. We propose the current trainings on providing emotional support are insufficient and that more active focus needs to be directed at support to teachers in relation with their students. © 2015 The Authors. Journal of Community & Applied Social Psychology published by John Wiley & Sons Ltd.
On the Mechanism of the Digold(I)–Hydroxide‐Catalysed Hydrophenoxylation of Alkynes
Authors: Gómez‐Suárez Adrián , Oonishi Yoshihiro , Martin Anthony R. , Vummaleti Sai V. C. , Nelson David J. , Cordes David B. , Slawin Alexandra M. Z. , Cavallo Luigi , Nolan Steven P. , Poater Albert 
Published: December 2015

AbstractHerein, we present a detailed investigation of the mechanistic aspects of the dual gold‐catalysed hydrophenoxylation of alkynes by both experimental and computational methods. The dissociation of [{Au(NHC)}2(μ‐OH)][BF4] is essential to enter the catalytic cycle, and this step is favoured by the presence of bulky, non‐coordinating counter ions. Moreover, in silico studies confirmed that phenol does not only act as a reactant, but also as a co‐catalyst, lowering the energy barriers of several transition states. A gem‐diaurated species might form during the reaction, but this lies deep within a potential energy well, and is likely to be an “off‐cycle” rather than an “in‐cycle” intermediate.
Theoretical Study of Pd11Si6 Nanosheet Compounds Including Seven‐Coordinated Si Species and Its Ge Analogues
Authors: Chen Yue , Sunada Yusuke , Nagashima Hideo , Sakaki Shigeyoshi 
Published: December 2015

AbstractNanosheet compounds Pd11(SiiPr)2(SiiPr2)4(CNtBu)10 (1) and Pd11(SiiPr)2(SiiPr2)4(CNMes)10 (2), containing two Pd7(SiiPr)(SiiPr2)2(CNR)4 plates (R=tBu or Mes) connected with three common Pd atoms, were investigated with DFT method. All Pd atoms are somewhat positively charged and the electron density is accumulated between the Pd and Si atoms, indicating that a charge transfer (CT) occurs from the Pd to the Si atoms of the SiMe2 and SiMe groups. Negative regions of the Laplacian of the electron density were found between the Pd and Si atoms. A model of a seven‐coordinated Si species, that is, Pd5(Pd−SiMe), is predicted to be a stable pentagonal bipyramidal molecule. Five Pd atoms in the equatorial plane form bonding overlaps with two 3p orbitals of the Si atom. This is a new type of hypervalency. The Ge analogues have geometry and an electronic structure similar to those of the Si compounds. But their formation energies are smaller than those of the Si analogues. The use of the element Si is crucial to synthesize these nanoplate compounds.
Coordination Polymers Derived from Non‐Steroidal Anti‐Inflammatory Drugs for Cell Imaging and Drug Delivery
Authors: Paul Mithun , Dastidar Parthasarathi 
Published: December 2015

AbstractA new series of MnII coordination polymers, namely, [{Mn(L)(H2O)2}⋅2 Nap]∞ (CP1), [{Mn(L)(Ibu)2(H2O)2}]∞ (CP2), [{Mn(L)(Flr)2(H2O)2}]∞ (CP3), [{Mn(L)(Ind)2(H2O)2}⋅H2O]∞ (CP4), [{Mn2(L)2(μ‐Flu)4(H2O)}⋅L]∞ (CP5), [{Mn2(L)2(μ‐Tol)4(H2O)2}]∞ (CP6) and [{Mn2(L)2(μ‐Mef)4(H2O)2}]∞ (CP7) (Nap=naproxen, Ibu=ibuprofen, Flr=flurbiprofen, Ind=indometacin, Flu=flufenamic acid, Tol=tolfenamic acid and Mef=mefenamic acid) derived from various non‐steroidal anti‐inflammatory drugs (NSAIDs) and the organic linker 1,2‐bis(4‐pyridyl)ethylene (L) have been synthesized with the aim of being used for cell imaging and drug delivery. Single‐crystal X‐ray diffraction (SXRD) studies revealed that the NSAID molecules were part of the coordination polymeric network either through coordination to the metal center (in the majority of the cases) or through hydrogen bonding. Remarkably, all the MnII coordination polymers were found to be soluble in DMSO, thereby making them particularly suitable for the desired biological applications. Two of the coordination polymers (namely, CP1 and CP3) reported herein, were found to be photoluminescent both in the solid as well as in the solution state. Subsequent experiments (namely, MTT (3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyltetrazolium bromide), and PGE2 (prostaglandin E2) assays) established their biocompatibility and anti‐inflammatory response. In vitro studies by using a macrophage cell line (i.e., RAW 264.7) revealed that both CP1 and CP3 were excellent cell imaging agents. Finally, biodegradability studies under simulated physiological conditions in phosphate‐buffered saline (PBS) at pH 7.6 showed that slow and sustained release of the corresponding NSAID was indeed possible from both CP1 and CP3.
Synthesis and Characterization of Phenothiazine‐Based Platinum(II)–Acetylide Photosensitizers for Efficient Dye‐Sensitized Solar Cells
Authors: Siu Chi‐Ho , Lee Lawrence Tien Lin , Yiu Sze‐Chun , Ho Po‐Yu , Zhou Panwang , Ho Cheuk‐Lam , Chen Tao , Liu Jianyong , Han Keli , Wong Wai‐Yeung 
Published: December 2015

AbstractThree new unsymmetrical phenothiazine‐based platinum(II) bis(acetylide) complexes PT1–PT3 with different electron‐donating arylacetylide ligands were synthesized and characterized. Their photophysical, electrochemical, and photovoltaic properties have been fully investigated and the density functional theory (DFT) calculations have been carried out. Under AM 1.5 irradiation (100 mW cm−2), the PT1‐based dye‐sensitized solar cell (DSSC) device exhibited an attractive power conversion efficiency (η) up to 5.78 %, with a short‐circuit photocurrent density (Jsc) of 10.98 mA cm−2, an open‐circuit photovoltage (Voc) of 0.738 V, and a fill factor (ff) of 0.713. These findings provide strong evidence that platinum–acetylide complexes have great potential as promising photosensitizers in DSSC applications.
Enolate Stabilization by Anion–π Interactions: Deuterium Exchange in Malonate Dilactones on π‐Acidic Surfaces
Authors: Miros François N. , Zhao Yingjie , Sargsyan Gevorg , Pupier Marion , Besnard Céline , Beuchat César , Mareda Jiri , Sakai Naomi , Matile Stefan 
Published: December 2015

AbstractOf central importance in chemistry and biology, enolate chemistry is an attractive topic to elaborate on possible contributions of anion–π interactions to catalysis. To demonstrate the existence of such contributions, experimental evidence for the stabilization of not only anions but also anionic intermediates and transition states on π‐acidic aromatic surfaces is decisive. To tackle this challenge for enolate chemistry with maximal precision and minimal uncertainty, malonate dilactones are covalently positioned on the π‐acidic surface of naphthalenediimides (NDIs). Their presence is directly visible in the upfield shifts of the α‐protons in the 1H NMR spectra. The reactivity of these protons on π‐acidic surfaces is measured by hydrogen–deuterium (H–D) exchange for 11 different examples, excluding controls. The velocity of H–D exchange increases with π acidity (NDI core substituents: SO2R>SOR>H>OR>OR/NR2>SR>NR2). The H–D exchange kinetics vary with the structure of the enolate (malonates>methylmalonates, dilactones>dithiolactones). Moreover, they depend on the distance to the π surface (bridge length: 11–13 atoms). Most importantly, H–D exchange depends strongly on the chirality of the π surface (chiral sulfoxides as core substituents; the crystal structure of the enantiopure (R,R,P)‐macrocycle is reported). For maximal π acidity, transition‐state stabilizations up to −18.8 kJ mol−1 are obtained for H–D exchange. The Brønsted acidity of the enols increases strongly with π acidity of the aromatic surface, the lowest measured pKa=10.9 calculates to a ΔpKa=−5.5. Corresponding to the deprotonation of arginine residues in neutral water, considered as “impossible” in biology, the found enolate–π interactions are very important. The strong dependence of enolate stabilization on the unprecedented seven‐component π‐acidity gradient over almost 1 eV demonstrates quantitatively that such important anion–π activities can be expected only from strong enough π acids.
ChemInform Abstract: Na2MoO2‐δF4+δ — A Perovskite with a Unique Combination of Atomic Orderings and Octahedral Tilts.
Authors: Ishikawa Hajime , Munao Irene , Bode Bela E. , Hiroi Zenji , Lightfoot Philip 
Published: December 2015

AbstractThe title compound (δ ≈ 0.08) is hydrothermally synthesized from a mixture of NaF, MoO3, MoO2, guanidinium carbonate, and HF in H2O (autoclave, 160 °C, 3 d).