bluuebunny/crossref_metadata_2025_split huggingface dataset:
Switching the Photochromic Activity of Acenaphthylene Derivatives through a Tandem Nucleophile‐Promoted Addition Reaction
Authors: Lambruschini Chiara , Banfi Luca , Guanti Giuseppe 
Published: July 2016

AbstractNew acenaphthylene‐based dithienylethenes have been prepared. Surprisingly they did not show photochromism. However, they readily underwent a tandem addition of a nucleophile and an electrophile, leading to a small library of dearomatized colourless analogues, which, on the contrary, were endowed with photochromic activity. In the absence of the electrophile, the intermediate obtained by C‐attack readily aromatizes to give, surprisingly, a final product of direct aromatic nucleophilic substitution, which was not photochromically active.
Vapour‐liquid equilibrium and distillation scheme for the hydrochloric acid‐ethanol‐water ternary mixture
Authors: López Vélez José Sebastián , Dobrosz‐Gómez Izabela , Gómez García Miguel Ángel 
Published: July 2016

AbstractThis work reports the Vapour‐Liquid Equilibrium (VLE) data, at 78 kPa, for a HCl‐ethanol‐water ternary mixture at low HCl content (x ≤ 0.137, which corresponds to HCl usual commercial form). The data were adjusted using the electrolyte‐NRTL activity model. The obtained predictions presented an absolute average deviation of 0.853 %. Next, this model was used to construct the residue curve map of the HCl‐ethanol‐water mixture. The analysis of its topology provided a fundamental understanding of the ternary mixture behaviour upon distillation process. Four different separation regions were identified. Finally, based on the residue curve map, a distillation column was designed to accomplish three design constraints: HCl‐water commercial product composition, maximum ethanol recovery for recycle, and minimum energetic duty in the reboiler.
Multicomponent Petasis‐borono Mannich Preparation of Alkylaminophenols and Antimicrobial Activity Studies
Authors: Neto Íris , Andrade Joana , Fernandes A. S. , Pinto Reis Catarina , Salunke Jagadish K. , Priimagi Arri , Candeias Nuno R. , Rijo Patrícia 
Published: July 2016

AbstractIn this work we report the antibacterial activity of alkylaminophenols. A series of such compounds was prepared by a multicomponent Petasis‐borono Mannich reaction starting from salicylaldehyde and its derivatives. The obtained compounds were tested against a large panel of microorganisms, Gram‐positive and Gram‐negative bacteria, and a yeast. Among the several tertiary amine derivatives tested, indoline‐derived aminophenols containing a nitro group at the para‐phenol position showed considerable activity against bacteria tested with minimal inhibitory concentrations as low as 1.36 μm against Staphyloccocus aureus and Mycobacterium smegmatis. Cytotoxicity of the new para‐nitrophenol derivatives was observed only at concentrations much higher than those required for antibacterial activity.
Structure, Function, and Inhibition of Staphylococcus aureus Heptaprenyl Diphosphate Synthase
Authors: Desai Janish , Liu Yi‐Liang , Wei Hongli , Liu Weidong , Ko Tzu‐Ping , Guo Rey‐Ting , Oldfield Eric 
Published: July 2016

AbstractWe report the first structure of heptaprenyl diphosphate synthase from Staphylococcus aureus (SaHepPPS), together with an investigation of its mechanism of action and inhibition. The protein is involved in the formation of menaquinone, a key electron transporter in many bacteria, including pathogens. SaHepPPS consists of a “catalytic ” subunit (SaHepPPS‐2) having two “DDXXD” motifs and a “regulatory” subunit (SaHepPPS‐1) that lacks these motifs. High concentrations of the substrates, isopentenyl diphosphate and farnesyl diphosphate, inhibit the enzyme, which is also potently inhibited by bisphosphonates. The most active inhibitors (Ki∼200 nm) were N‐alkyl analogues of zoledronate containing ∼C6 alkyl side chains. They were modestly active against S. aureus cell growth, and growth inhibition was partially “rescued” by the addition of menaquinone‐7. Because SaHepPPS is essential for S. aureus cell growth, its structure is of interest in the context of the development of menaquinone biosynthesis inhibitors as potential antibiotic leads.
Intramolecular Charge Transfer and Solvation of Photoactive Molecules with Conjugated Push–Pull Structures
Authors: Zhu Huaning , Wang Xian , Ma Renjun , Kuang Zhuoran , Guo Qianjin , Xia Andong 
Published: July 2016

AbstractA comparative investigation on the photophysical properties and solvation‐related ICT dynamics of three push–pull compounds containing different donors including carbazole, triphenylamine and phenothiazine, was performed. The steady‐state spectra and theoretical calculations show the charge transfers from the central donors to the acceptors at each side. The characterization of the extent of charge transfer was determined by various means, including estimation of the dipole moment, the electron density distribution of HOMO and LUMO, CDD and change in Gibb's free energy, which show the charge transfer strength to be in the order PDHP > BDHT > PDHC. This suggests that the electron‐donating ability of the donor groups plays a crucial role in the charge transfer in these compounds. The TA data show the excited‐state relaxation dynamics follow a sequential model: FC→ICT→ICT′→S0, and are affected by the solvent polarity. The results presented here demonstrate that the compound with a higher degree of ICT characteristic interacts more strongly with stronger polar solvent molecules, which can accelerate the solvation and spectral evolution to lower energy levels. The A–π‐D–π‐A architectures with prominent ICT characteristics based on carbazole, triphenylamine and phenothiazine might be potential scaffolds for light‐harvesting and photovoltaic devices. These results are of value for understanding structure–property relationships and the rational design of functional materials for photoelectric applications.
Determination of DNA methylation associated with Acer rubrum (red maple) adaptation to metals: analysis of global DNA modifications and methylation‐sensitive amplified polymorphism
Authors: Kim Nam‐Soo , Im Min‐Ji , Nkongolo Kabwe 
Published: July 2016

AbstractRed maple (Acer rubum), a common deciduous tree species in Northern Ontario, has shown resistance to soil metal contamination. Previous reports have indicated that this plant does not accumulate metals in its tissue. However, low level of nickel and copper corresponding to the bioavailable levels in contaminated soils in Northern Ontario causes severe physiological damages. No differentiation between metal‐contaminated and uncontaminated populations has been reported based on genetic analyses. The main objective of this study was to assess whether DNA methylation is involved in A. rubrum adaptation to soil metal contamination. Global cytosine and methylation‐sensitive amplified polymorphism (MSAP) analyses were carried out in A. rubrum populations from metal‐contaminated and uncontaminated sites. The global modified cytosine ratios in genomic DNA revealed a significant decrease in cytosine methylation in genotypes from a metal‐contaminated site compared to uncontaminated populations. Other genotypes from a different metal‐contaminated site within the same region appear to be recalcitrant to metal‐induced DNA alterations even ≥30 years of tree life exposure to nickel and copper. MSAP analysis showed a high level of polymorphisms in both uncontaminated (77%) and metal‐contaminated (72%) populations. Overall, 205 CCGG loci were identified in which 127 were methylated in either outer or inner cytosine. No differentiation among populations was established based on several genetic parameters tested. The variations for nonmethylated and methylated loci were compared by analysis of molecular variance (AMOVA). For methylated loci, molecular variance among and within populations was 1.5% and 13.2%, respectively. These values were low (0.6% for among populations and 5.8% for within populations) for unmethylated loci. Metal contamination is seen to affect methylation of cytosine residues in CCGG motifs in the A. rubrum populations that were analyzed.
Do not feed the wildlife: associations between garbage use, aggression, and disease in banded mongooses (Mungos mungo)
Authors: Flint Bonnie Fairbanks , Hawley Dana M. , Alexander Kathleen A. 
Published: July 2016

SummaryUrbanization and other human modifications of the landscape may indirectly affect disease dynamics by altering host behavior in ways that influence pathogen transmission. Few opportunities arise to investigate behaviorally mediated effects of human habitat modification in natural host–pathogen systems, but we provide a potential example of this phenomenon in banded mongooses (Mungos mungo), a social mammal. Our banded mongoose study population in Botswana is endemically infected with a novel Mycobacterium tuberculosis complex pathogen, M. mungi, that primarily invades the mongoose host through the nasal planum and breaks in the skin. In this system, several study troops have access to human garbage sites and other modified landscapes for foraging. Banded mongooses in our study site (N = 4 troops, ~130 individuals) had significantly higher within‐troop aggression levels when foraging in garbage compared to other foraging habitats. Second, monthly rates of aggression were a significant predictor of monthly number of injuries in troops. Finally, injured individuals had a 75% incidence of clinical tuberculosis (TB) compared to a 0% incidence in visibly uninjured mongooses during the study period. Our data suggest that mongoose troops that forage in garbage may be at greater risk of acquiring TB by incurring injuries that may allow for pathogen invasion. Our study suggests the need to consider the indirect effects of garbage on behavior and wildlife health when developing waste management approaches in human‐modified areas.
The functional extinction of Andean megafauna
Authors: Rozas‐Davila Angela , Valencia Bryan G. , Bush Mark B. 
Published: July 2016

AbstractControversy exists over the cause and timing of the extinction of the Pleistocene megafauna. In the tropical Andes, deglaciation and associated rapid climate change began ~8,000 years before human arrival, providing an opportunity to separate the effects of climate change from human hunting on megafaunal extinction. We present a paleoecological record spanning the last 25,000 years from Lake Pacucha, Peru (3,100 m elevation). Fossil pollen, charcoal, diatoms, and the dung fungus Sporormiella, chronicle a two‐stage megaherbivore population collapse. Sporormiella abundance, the proxy for megafaunal presence, fell sharply at ~21,000 years ago, but rebounded prior to a permanent decline between ~16,800 and 15,800 years ago. This two‐stage decline in megaherbivores resulted in a functional extinction by ~15,800 years ago, 3,000 years earlier than known human occupation of the high Andes. Declining megaherbivore populations coincided with warm, wet intervals. Climatic instability and megafaunal population collapse triggered an ecological cascade that resulted in novel floral assemblages, and increases in woody species, fire frequency, and plant species that were sensitive to trampling. Our data revealed that Andean megafaunal populations collapsed due to positive feedbacks between habitat quality and climate change rather than human activity.
Left ventricular ejection fraction recovery in patients with heart failure treated with intravenous iron: a pilot study
Authors: Núñez Julio , Monmeneu José Vicente , Mollar Anna , Núñez Eduardo , Bodí Vicent , Miñana Gema , García‐Blas Sergio , Santas Enrique , Agüero Jaume , Chorro Francisco J. , Sanchis Juan , López‐Lereu Maria Pilar 
Published: July 2016

AbstractAimsIn patients with heart failure with reduced ejection fraction (HFrEF) and iron deficiency, treatment with intravenous iron has shown a clinical improvement regardless of anaemic status. Cardiac magnetic resonance (CMR) T2* sequence has shown a potential utility for evaluating myocardial iron deficiency. We aimed to evaluate whether T2* sequence significantly changes after ferric carboximaltose (FCM) administration, and if such changes correlate with changes in left ventricle ejection fraction (LVEF).Methods and resultsIn this pilot study, we included eight patients with chronic symptomatic (New York Heart Association II–III) HFrEF and iron deficiency. A CMR, including T2* analysis, was performed before and at a median of 43 days (interquartile range = 35–48) after intravenous FCM administration. Pearson or Spearman correlation coefficient (r) was used for bivariate contrast as appropriate. A partial correlation analysis was performed between ΔLVEF and ΔT2* while controlling for anaemia status at baseline. Anaemia was present in half of patients. After FCM administration, T2* decreased from a median of 39.5 (35.9–48) to 32 ms (32–34.5), P = 0.012. Simultaneously, a borderline increase in median of LVEF [40% (36–44.5) to 48.5% (38.5–53), P = 0.091] was registered. In a bivariate correlational analysis, ΔT2* was highly correlated with ΔLVEF (r = −0.747, P = 0.033). After controlling for anaemia at baseline, the association between ΔT2* and ΔLVEF persisted [r(partial): −0.865, R2(partial): 0.748, P = 0.012]. A median regression analysis backed‐up these findings.ConclusionsIn a small sample of patients with HFrEF and iron deficiency, myocardial iron repletion assessed by CMR was associated to left ventricular remodelling. Further studies are warranted.
DevOps for network function virtualisation: an architectural approach
Authors: Karl Holger , Dräxler Sevil , Peuster Manuel , Galis Alex , Bredel Michael , Ramos Aurora , Martrat Josep , Siddiqui Muhammad Shuaib , van Rossem Steven , Tavernier Wouter , Xilouris George 
Published: July 2016

AbstractThe Service Programming and Orchestration for Virtualised Software Networks (SONATA) project targets both the flexible programmability of software networks and the optimisation of their deployments by means of integrating Development and Operations in order to accelerate industry adoption of software networks and reduce time‐to‐market for networked services. SONATA supports network function chaining and orchestration, making service platforms modular and easier to customise to the needs of different service providers, and introduces a specialised Development and Operations model for supporting developers. © 2016 The Authors. Transactions on Emerging Telecommunications Technologies Published by John Wiley & Sons, Ltd.
A 3D finite element ALE method using an approximate Riemann solution
Authors: Chiravalle V. P. , Morgan N. R. 
Published: July 2016

SummaryArbitrary Lagrangian–Eulerian finite volume methods that solve a multidimensional Riemann‐like problem at the cell center in a staggered grid hydrodynamic (SGH) arrangement have been proposed. This research proposes a new 3D finite element arbitrary Lagrangian–Eulerian SGH method that incorporates a multidimensional Riemann‐like problem. Two different Riemann jump relations are investigated. A new limiting method that greatly improves the accuracy of the SGH method on isentropic flows is investigated. A remap method that improves upon a well‐known mesh relaxation and remapping technique in order to ensure total energy conservation during the remap is also presented. Numerical details and test problem results are presented. Copyright © 2016 John Wiley & Sons, Ltd.
Analysis of the application of the generalized monod kinetics model to describe the human corneal oxygen‐consumption rate during soft contact lens wear
Authors: Compañ V. , Aguilella‐Arzo M. , Del Castillo L. F. , Hernández S. I. , Gonzalez‐Meijome J. M. 
Published: July 2016

AbstractThis work is an analysis of the application of the generalized Monod kinetics model describing human corneal oxygen consumption during soft contact lens wear to models previously used by Chhabra et al. (J Biomed Mater Res B Appl Biomater, 2009a;90:202‐209, Optom Vis Sci 2009b;86:454‐466) and Larrea and Büchler (Invest Ophthalmol Vis Sci 2009;50:1076‐1080). We use oxygen tension fromin vivoestimations provided by Bonanno [Bonanno et al., Invest Ophthalmol Vis Sci 2002;43:371‐376, and Bonannoet al2009]. We consider four hydrogel and six silicone hydrogel lenses. The cornea is considered a single homogeneous layer, with constant oxygen permeability regardless of the type of lens worn. Our calculations yield different values for the maximum oxygen consumption rateQc,max, whith differents oxygen tensions (high and lowpc) at the cornea‐tears interface. Surprisingly, for both models, we observe an increase in oxygen consumption near an oxygen tension of 105 mmHg until a maximum is reached, then decreasing for higher levels of oxygen pressure. That is, when lowering the pressure of oxygen, the parameterQc,maxinitially increases depending on the intensity of the change in pressure. Which, it could be related with the variation of the pH. Furthermore, it is also noted that to greater reductions in pressure, this parameter decreases, possibly due to changes in the concentration of glucose related to the anaerobic respiration. The averagedin vivohuman corneal oxygen consumption rate of 1.47 × 10−4cm3of O2/cm3tissues, with Monod kinetics model, considering all the lenses studied, is smaller than the average oxygen consumption rate value obtained using the Larrea and Büchler model. The impact that these calculations have on the oxygen partial pressure available at different depths in the corneal tissue is presented and discussed, taking into consideration previous models used in this study. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 2269–2281, 2017.
Perceived Support From Multiple Sources: Associations With PTSD Symptoms
Authors: DiMauro Jennifer , Renshaw Keith D. , Smith Brian N. , Vogt Dawne 
Published: July 2016

AbstractPerceived social support is negatively associated with severity of posttraumatic stress disorder (PTSD), but the literature lacks data about specific sources of support. Using 2 service member (SM) samples (n = 207 and 465), this study examined perceived support from family/friends and the broader public. SMs perceived high support from both sources. In multivariate regressions, perceived support from the broader public was not significantly associated with severity of PTSD symptoms, but it demonstrated a nearly identical effect size (β = −.21) as support from family/friends (β = −.23) in a sample of active duty and National Guard/Reserve SMs. We found that, SMs perceived high levels of support from the broader public, with modest evidence that such perceptions may relate to severity of PTSD.
From calibration to real‐time operations: an assessment of three precipitation benchmarks for a Swiss river system
Authors: Andres Norina , Lieberherr Gian , Sideris Ioannis V. , Jordan Frédéric , Zappa Massimiliano 
Published: July 2016

ABSTRACTIn hydrometeorological prediction systems, meteorological real‐time data and forecast data from numerical weather prediction models are needed as input for hydrological and hydraulic models. This paper evaluates the application of a validated hydrological–hydraulic model chain by using real‐time operationally available precipitation‐forcing datasets as a benchmark. The analyses should detect the problems occurring once the prediction system will leave the calibration environment and need to be reconfigured for real‐time deployment. The precipitation‐forcing benchmarks used for 2013 were rain gauge measurements, quantitative radar estimates, quantitative precipitation estimates (QPE) and a radar–rain gauge merged precipitation product generated by spatio‐temporal co‐kriging (with external drift). The discharge was simulated in a transnational river basin in southern Switzerland and northern Italy. The best discharge simulation results were obtained when rain gauge data from automatic measurement stations were used as meteorological input for the models, because these were used for the model calibration. The modelled radar QPE greatly underestimated the rainfall volume, and thus the simulated discharge, because the raw radar time series were too short for calibration. Therefore, quantile mapping was applied to post‐process the radar QPE. Quantile mapping, as applied in this work with relatively short available radar‐only precipitation records, appears to be unsuitable for operational use, but adequate as a post‐processing method for past data series. Combining the rain gauge and radar QPE improved simulations significantly compared with the original radar QPE. A lower performance was found in the Italian region because the meteorological stations were not considered there for processing this product.
Climate change effects on groundwater resources: a new assessment method through climate indices and effective precipitation in Beliş district, Western Carpathians
Authors: Nistor Mărgărit‐Mircea , Dezsi Ştefan , Cheval Sorin , Baciu Mădălina 
Published: July 2016

ABSTRACTClimate change is a topic of enormous interest due to its direct impact and long‐term consequences. The ongoing climate warming is triggering global impacts and it is likely to alter natural systems at the local scale, too. The observed climate variability in the Romanian Carpathians has been tackled by several researchers and the negative impact of climate change on groundwater vulnerability has also been assessed. A temporal analysis of four climate indices (De Martonne, UNEP Index, Johansson Continentality Index and Pinna Combinative Index) and crop evapotranspiration over the past 50 years was performed to understand the climate trends in the Beliş district, to estimate the effective precipitation in the area and to assess the effects of climate change on groundwater resources. Land cover data were extracted from satellite images and crop evapotranspiration data were evaluated based on field co‐efficients. An examination of the climate index trends and change points was carried out using the Rodionov test. In the study area, the climate indices indicated very humid and marine climate conditions. At the same time, it was noticed that the crop evapotranspiration values increased from 1961 to 2013 and the annual effective precipitation ranged between 200–300 mm. In order to understand the impacts of climate change on groundwater resources, an innovative method was proposed using an inference matrix that combines the climate indices and effective precipitation. Based on this method, the climate indices and effective precipitation for four decades indicated a low impact of climate change on groundwater resources in the Beliş district.
Procrustes problems and inverse eigenproblems for multilevel block α‐circulants
Authors: Xu Wei‐Ru , Chen Guoliang , Gong Yi 
Published: July 2016

SummaryLet n = (n1,n2,…,nk) and α = (α1,α2,…,αk) be integer k‐tuples with αi∈{1,2,…,ni−1} and
for all i = 1,2,…,k. Multilevel block α‐circulants are (k + 1)‐level block matrices, where the first k levels have the block αi‐circulant structure with orders
and the entries in the (k + 1)‐st level are unstructured rectangular matrices with the same size
. When k = 1, Trench discussed on his paper "Inverse problems for unilevel block α‐circulants" the Procrustes problems and inverse problems of unilevel block α‐circulants and their approximations. But the results are not perfect for the case gcd(α,n) > 1 (i.e., gcd(α1,n1) > 1). In this paper, we also discuss Procrustes problems for multilevel block α‐circulants. Our results can further make up for the deficiency when k = 1. When
, inverse eigenproblems for this kind of matrices are also solved. By using the related results, we can design an artificial Hopfield neural network system that possesses the prescribed equilibria, where the Jacobian matrix of this system has the constrained multilevel α‐circulative structure. Finally, some examples are employed to illustrate the effectiveness of the proposed results. Copyright © 2016 John Wiley & Sons, Ltd.