bluuebunny/crossref_metadata_2025_split huggingface dataset:
Efficient Regioselective Synthesis of 3,4,5‐Trisubstituted 1,2,4‐Triazoles on the Basis of a Lithiation–Trapping Sequence
Authors: Mansueto Rosmara , Perna Filippo Maria , Salomone Antonio , Perrone Serena , Florio Saverio , Capriati Vito 
Published: September 2014

AbstractThe presence of an electron‐donating methoxy group at the 4′‐position of 4‐phenyl‐3,5‐dimethyl‐1,2,4‐triazole is beneficial to lateral metalation/functionalization of this ring system once sBuLi is employed as the base and THF is used as the solvent at –78 °C; this opens up an alternative approach towards the synthesis of several 1,2,4‐triazole derivatives. Both carbon‐ and heteroatom‐based halides are competent electrophiles for this transformation, as are aliphatic and aromatic aldehydes and ketones, isocyanates, carboxylic acid derivatives, and α,β‐unsaturated carbonyl compounds. The easy elaboration of such a group to phenol derivatives also provides greater flexibility in synthetic design.
EPA May Go Beyond Law and Science in Setting NAAQS
Authors: Fraiser Lucy 
Published: September 2014

AbstractInformation from highly respected sources, such as the American Cancer Society, indicates that only about 2 percent of cancer deaths in the United States are the result of exposures to carcinogenic agents in the workplace, community, and other settings. But the news about health risks from environmental exposures to air pollutants is almost constant. Although the US air quality has improved dramatically in the last 30 years, each recent review of a National Ambient Air Quality Standard (NAAQS) by the US Environmental Protection Agency (EPA) has resulted in a reduction in existing standards or replacement by a completely different and generally more stringent standard.
Economics: Latest FERC Outlook Showed Adequate Capacity, Enhanced Transmission, Higher Prices
Authors:   FERC Staff
Published: September 2014

AbstractElectric and natural gas market conditions this summer will reflect exceptional gas burn and storage withdrawals this winter, and the anticipation of a warmer‐than‐normal summer for much of the country. The possibility of a summer El Niño may moderate temperatures and associated market impacts. California Independent System Operator (CAISO) markets face a deep drought, while market expansions in the Southwest Power Pool (SPP) and Midcontinent Independent System Operator (MISO) enter their first summer period of operation.
Electric Regulation: Gas Prices Affect Electricity Costs Most Strongly in Northeast and Mid‐Atlantic
Authors: Bowden Nicholas S. 
Published: September 2014

AbstractThe US Energy Information Administration (EIA) began the public posting of select regional electricity and natural gas hub prices in concert with the Federal Energy Regulatory Commission's (FERC's) proposal to change the scheduling and operating practices used by interstate pipelines. This data includes eight corresponding electricity and natural gas trading hubs.
Application of benchmark dose modeling to protein expression data in the development and analysis of mode of action/adverse outcome pathways for testicular toxicity
Authors: Chepelev Nikolai L. , Meek M. E. (Bette) , Yauk Carole Lyn 
Published: September 2014

ABSTRACTReliable quantification of gene and protein expression has potential to contribute significantly to the characterization of hypothesized modes of action (MOA) or adverse outcome pathways for critical effects of toxicants. Quantitative analysis of gene expression by benchmark dose (BMD) modeling has been facilitated by the development of effective software tools. In contrast, protein expression is still generally quantified by a less robust effect level (no or lowest [adverse] effect levels) approach, which minimizes its potential utility in the consideration of dose–response and temporal concordance for key events in hypothesized MOAs. BMD modeling is applied here to toxicological data on testicular toxicity to investigate its potential utility in analyzing protein expression relevant to the proposed MOA to inform human health risk assessment. The results illustrate how the BMD analysis of protein expression in animal tissues in response to toxicant exposure: (1) complements other toxicity data, and (2) contributes to consideration of the empirical concordance of dose–response relationships, as part of the weight of evidence for hypothesized MOAs to facilitate consideration and application in regulatory risk assessment. Lack of BMD analysis in proteomics has likely limited its use for these purposes. This paper illustrates the added value of BMD modeling to support and strengthen hypothetical MOAs as a basis to facilitate the translation and uptake of the results of proteomic research into risk assessment. Copyright © 2014 Her Majesty the Queen in Right of Canada. Journal of Applied Toxicology © 2014 John Wiley & Sons, Ltd.
Melatonin and clonidine premedication has similar impact on the pharmacokinetics and pharmacodynamics of propofol target controlled‐infusions
Authors: Bienert Agnieszka , Wawrzyniak Katarzyna , Wiczling Paweł , Przybyłowski Krzysztof , Kokot Zenon J. , Matysiak Jan , Pachutko Agnieszka , Józefowicz Martyna , Kusza Krzysztof , Grześkowiak Edmund 
Published: September 2014

AbstractRecently oral melatonin has been proposed as an agent for premedication. In this study, we compared melatonin with clonidine, considering its anxiolytic properties as well as the influence of both agents on the pharmacokinetic, hypnotic, and hemodynamic effects of propofol during propofol–remifentanil total intravenous anesthesia (TIVA). The dataset under analysis included 32 patients scheduled for a functional endoscopic sinus surgery. The population pharmacokinetic modeling was done with NONMEM. The PK of propofol was described with a two‐compartment disposition model, whereas the BIS and AAI were described with a sigmoidal Emax model linked with the propofol concentration via the biophase compartment. The anxiolytic effect was assessed by means of the visual analog scale for anxiety (VAS‐A). The population PK/PD model was successfully developed to describe the data. No significant differences in the PK/PD of propofol were noted due to the premedication with clonidine and melatonin. Melatonin was less effective than clonidine in reducing patients' anxiety at the induction of anesthesia, whereas clonidine premedication was associated with greater decrease in heart rate and blood pressure. A decreased EC50 (2.47 vs. 3.17 mg/L) and increased slope (2.71 vs. 1.30) of the sigmoidal Emax relationship was observed for the AAI index, as compared with the BIS measurements.
Study of Fuchsin Acid Fading in Micellar Media
Authors: SAMIEY B. , DALVAND Z. 
Published: September 2014

ABSTRACTThe rate constant of alkaline fading of fuchsin acid (FA2−) was measured in the presence of nonionic (TX‐100), cationic (dodecltrimethylammonium bromide, DTAB), and anionic (sodium dodecyl sulfate, SDS) surfactants. FA2− has three negatively charged substituents and one positive charge, and this makes the behavior of FA2– different from dyes such as bromophenol blue. It was observed that the reaction rate constant decreased in the presence of TX‐100, DTAB, and SDS. Binding constants of FA2− to TX‐100, DTAB, and SDS and the related thermodynamic parameters were calculated by the stoichiometric (classical) model. The results show that the binding of FA2− to SDS is endothermic in both regions, and the binding of FA2− to DTAB and TX‐100 is exothermic in one region and endothermic in another region of the used concentration range of these surfactants. Also, the binding constants of FA2− to surfactant molecules of SDS/TX‐100 and DTAB/TX‐100 mixed micelles were obtained.
Mechanically Tailored Agarose Hydrogels through Molecular Alloying withβ‐Sheet Polysaccharides
Authors: Forget Aurelien , Pique Raphaelle‐Anne , Ahmadi Vincent , Lüdeke Steffen , Shastri V. Prasad 
Published: September 2014

There is mounting evidence that the mechanical property of tissues provides important cues that control cell fate. However, implementation of hydrogels with tunable physicochemical properties is limited due to the challenges associated with crosslinking chemistries. It has been recently shown that mechanically well‐defined injectable polysaccharide hydrogels can be engineered by switching their secondary structure from an α‐helix to a β‐sheet. Based on these findings, a new concept is presented to tailor the mechanical properties of agarose hydrogels via the blending with the β‐sheet‐rich carboxylated derivative. Using this simple strategy, gels with predictable roughness, fiber organization, and shear modulus ranging from 0.1 to 100 kPa can be formulated. Hydrogels whose mechanical properties can be precisely tailored in vivo without the recourse for chemical reactions are expected to play an important role in implementing mechanobiology paradigms inde novotissue engineering.image
Utilizing Stretch‐Tunable Thermochromic Elastomeric Opal Films as Novel Reversible Switchable Photonic Materials
Authors: Schäfer Christian G. , Lederle Christina , Zentel Kristina , Stühn Bernd , Gallei Markus 
Published: September 2014

In this work, the preparation of highly thermoresponsive and fully reversible stretch‐tunable elastomeric opal films featuring switchable structural colors is reported. Novel particle architectures based on poly(diethylene glycol methylether methacrylate‐co‐ethyl acrylate) (PDEGMEMA‐co‐PEA) as shell polymer are synthesized via seeded and stepwise emulsion polymerization protocols. The use of DEGMEMA as comonomer and herein established synthetic strategies leads to monodisperse soft shell particles, which can be directly processed to opal films by using the feasible melt‐shear organization technique. Subsequent UV crosslinking strategies open access to mechanically stable and homogeneous elastomeric opal films. The structural colors of the opal films feature mechano‐ and thermoresponsiveness, which is found to be fully reversible. Optical characterization shows that the combination of both stimuli provokes a photonic bandgap shift of more than 50 nm from 560 nm in the stretched state to 611 nm in the fully swollen state. In addition, versatile colorful patterns onto the colloidal crystal structure are produced by spatial UV‐induced crosslinking by using a photomask. This facile approach enables the generation of spatially cross‐linked switchable opal films with fascinating optical properties. Herein described strategies for the preparation of PDEGMEMA‐containing colloidal architectures, application of the melt‐shear ordering technique, and patterned crosslinking of the final opal films open access to novel stimuli‐responsive colloidal crystal films, which are expected to be promising materials in the field of security and sensing applications.
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(+)‐Catechin ameliorates diabetic nephropathy by trapping methylglyoxal in type 2 diabetic mice
Authors: Zhu Dina , Wang Lei , Zhou Qile , Yan Shijun , Li Zhi , Sheng Jun , Zhang Wensheng 
Published: September 2014

ScopeAccumulation of glycolytic metabolite methylglyoxal (MG) in diabetic kidney is thought to contribute to the pathogenesis of nephropathy, either as a direct toxin or as a precursor for advanced glycation end products (AGEs). Using (+)‐catechin (CE), a novel MG trapper, we investigated whether MG trapping is sufficient to prevent the progression of diabetic nephropathy in type 2 diabetic mice.Methods and resultsCE markedly trapped exogenous MG in a time‐ and dose‐dependent manner and formed mono‐MG‐CE and di‐MG‐CE adducts, which were characterized by HPLC‐ESI‐Q‐TOFMS. In vivo, CE administration for 16 wk significantly ameliorated renal dysfunction in type 2 diabetic db/db mice, partially due to MG trapping, which in turn inhibited AGEs formation and lowered proinflammatory cytokines, including tumor necrosis factor α and IL‐1β. Similarly, the MG trapping and cellular signaling inhibition effects of CE were observed in human endothelium‐derived cells under high glucose conditions.ConclusionCE might ameliorate renal dysfunction in diabetic mice as consequences of inhibiting AGEs formation and cutting off inflammatory pathway via MG trapping. Thus, CE may be a potential natural product as an MG scavenger against diabetes‐related complications.
Measurement of post‐void residual urine
Authors: Asimakopoulos Anastasios D. , De Nunzio Cosimo , Kocjancic Ervin , Tubaro Andrea , Rosier Peter F. , Finazzi‐Agrò Enrico 
Published: September 2014

AimsTo present the teaching module “Measurement of Post‐void residual urine.”MethodsThis module has been prepared by a Working Group of the ICS Urodynamics Committee. The methodology used included comprehensive literature review, consensus formation by the members of the Working Group, and review by members of the ICS Urodynamics Committee core panel.ResultsIn this ICS teaching module the evidence for and relevance of PVR measurement in patients with lower urinary tract dysfunction (LUTD) is summarized; in short: The interval between voiding and post‐void residual (PVR) measurement should be of short duration and ultrasound bladder volume measurement is preferred to urethral catheterization. There is no universally accepted definition of a significant residual urine volume. Large PVR (>200–300 ml) may indicate marked bladder dysfunction and may predispose to unsatisfactory treatment results if for example, invasive treatment for bladder outlet obstruction (BOO) is undertaken. PVR does not seem to be a strong predictor of acute urinary retention and does not indicate presence of BOO specifically. Although the evidence base is limited, guidelines on assessment of LUTS generally include PVR measurement.ConclusionMeasurement of PVR is recommended in guidelines and recommendations on the management of LUTS and urinary incontinence, but the level of evidence for this measurement is not high. This manuscript summarizes the evidence and provides practice recommendations for teaching purposes in the framework of an ICS teaching module. Neurourol. Urodynam. 35:55–57, 2016. © 2014 Wiley Periodicals, Inc.
Health nonprofits online: the use of frames and stewardship strategies to increase stakeholder involvement
Authors: Patel Sheetal J. , Weberling McKeever Brooke 
Published: September 2014

This study examines connections between the conceptual frameworks of compassion fatigue (burnout toward social issues) and related stewardship strategies that are used as a form of best practices to address the issue of compassion fatigue. A content analysis of 117 health nonprofit websites (457 web pages) investigates how nonprofit health organization websites are framing their communication to various stakeholders and how the strategies of stewardship are employed online. Findings indicate that although health nonprofits are using positive frames and multiple stewardship strategies, more could be done by nonprofit marketing practitioners to facilitate positive, long‐term relationships with stakeholders in an environment of increased communication and compassion fatigue. Copyright © 2014 John Wiley & Sons, Ltd.
Impact of postoperative complications on overall survival of patients with hepatoblastoma
Authors: Becker Kristina , Furch Christiane , Schmid Irene , von Schweinitz Dietrich , Häberle Beate 
Published: September 2014

BackgroundComplete resection of hepatoblastoma (HB) is a demanding procedure in advanced tumors. Perioperative complications are still common. The influence of complication rates on course of disease and survival of patients with HB has not been analyzed yet.ProceduresPatients with high risk (HR) HB and standard‐risk (SR) HB registered from 1999 to 2008 to the German prospective multicenter study HB99 were evaluated regarding perioperative complications, reasons (e.g., tumor size and vessel involvement) and impact on further treatment and overall survival (OS).ResultsSurgical data from 126 patients were available (47 HR–HB, 79 SR–HB). Postoperative complications occurred in 26 (21%) patients consisting of biliary leakage (n = 9), cholestasis (n = 5), deficit of liver perfusion (n = 5) and others (n = 7). Twenty of these 26 patients (77%) required a second operation. The rate of postoperative complications was higher in the HR‐group (26%) compared to the SR‐group (17%). Patients with vessel involvement had significantly more complications (17% vs. 54%, P = 0.01). Patients with PRETEXT I/II‐tumors had the same rate of postoperative complications (19% vs. 20%) as patients with PRETEXT III/IV. Patients of HR‐group with postoperative complications showed delayed start in adjuvant chemotherapy (>21d) (75% vs. 25%, n.s.) combined with significant lower 5‐year‐OS (75% vs. 50%, P = 0.02). In multivariate analysis postoperative complications were an independent negative prognostic factor for HR‐patients (HR 3.1, P = 0.04).ConclusionsPostoperative complications after HB resection are frequent and associated with worsened OS of patients with HR–HB. One possible reason is delay in postoperative chemotherapy. The approach to precarious liver resection should be carefully planned and executed by specialists. Pediatr Blood Cancer 2015;62:24–28. © 2014 Wiley Periodicals, Inc.
Alanine and proline content modulate global sensitivity to discrete perturbations in disordered proteins
Authors: Perez Romel B. , Tischer Alexander , Auton Matthew , Whitten Steven T. 
Published: September 2014

ABSTRACTMolecular transduction of biological signals is understood primarily in terms of the cooperative structural transitions of protein macromolecules, providing a mechanism through which discrete local structure perturbations affect global macromolecular properties. The recognition that proteins lacking tertiary stability, commonly referred to as intrinsically disordered proteins (IDPs), mediate key signaling pathways suggests that protein structures without cooperative intramolecular interactions may also have the ability to couple local and global structure changes. Presented here are results from experiments that measured and tested the ability of disordered proteins to couple local changes in structure to global changes in structure. Using the intrinsically disordered N‐terminal region of the p53 protein as an experimental model, a set of proline (PRO) and alanine (ALA) to glycine (GLY) substitution variants were designed to modulate backbone conformational propensities without introducing non‐native intramolecular interactions. The hydrodynamic radius (Rh) was used to monitor changes in global structure. Circular dichroism spectroscopy showed that the GLY substitutions decreased polyproline II (PPII) propensities relative to the wild type, as expected, and fluorescence methods indicated that substitution‐induced changes in Rh were not associated with folding. The experiments showed that changes in local PPII structure cause changes in Rh that are variable and that depend on the intrinsic chain propensities of PRO and ALA residues, demonstrating a mechanism for coupling local and global structure changes. Molecular simulations that model our results were used to extend the analysis to other proteins and illustrate the generality of the observed PRO and alanine effects on the structures of IDPs. Proteins 2014; 82:3373–3384. © 2014 Wiley Periodicals, Inc.
Computational and experimental investigation of constitutive behavior in AraC
Authors: Lowe Mary , Gullotti David , Damjanovic Ana , Cheng Ann , Dirla Stephanie , Schleif Robert 
Published: September 2014

ABSTRACTMany mutations in the N‐terminal arm of AraC result in constitutive behavior in which transcription of the araBAD genes occurs even in the absence of arabinose. To begin to understand the mechanism underlying this class of mutations, we used molecular dynamics with self‐guided Langevin dynamics to simulate (1) wild‐type (WT) AraC, (2) known constitutive mutants resulting from alterations in the regulatory arm, particularly alanine and glycine substitutions at residue 8 because P8G is constitutive, whereas P8A behaves like wild type, and (3) selected variant AraC proteins containing alterations in the dimerization core. In all of the constitutive arm mutants, but not the WT protein, residues 37–42, which are located in the core of the dimerization domain, became restructured. This raised the question of whether or not these structural changes are an obligatory component of constitutivity. Using molecular dynamics, we identified alterations in the core that produced a similar restructuring. The corresponding mutants were constructed and their ara constitutivity status was determined experimentally. Because the core mutants were not found to be constitutive, we conclude that restructuring of core residues 37–42 does not, itself, lead to constitutivity of AraC. The available data lead to the hypothesis that the interaction of the N‐terminal arm with something other than the front lip is the primary determinant of the inducing versus repressing state of AraC. Proteins 2014; 82:3385–3396. © 2014 Wiley Periodicals, Inc.
Hamiltonian replica exchange combined with elastic network analysis to enhance global domain motions in atomistic molecular dynamics simulations
Authors: Ostermeir Katja , Zacharias Martin 
Published: September 2014

ABSTRACTCoarse‐grained elastic network models (ENM) of proteins offer a low‐resolution representation of protein dynamics and directions of global mobility. A Hamiltonian‐replica exchange molecular dynamics (H‐REMD) approach has been developed that combines information extracted from an ENM analysis with atomistic explicit solvent MD simulations. Based on a set of centers representing rigid segments (centroids) of a protein, a distance‐dependent biasing potential is constructed by means of an ENM analysis to promote and guide centroid/domain rearrangements. The biasing potentials are added with different magnitude to the force field description of the MD simulation along the replicas with one reference replica under the control of the original force field. The magnitude and the form of the biasing potentials are adapted during the simulation based on the average sampled conformation to reach a near constant biasing in each replica after equilibration. This allows for canonical sampling of conformational states in each replica. The application of the methodology to a two‐domain segment of the glycoprotein 130 and to the protein cyanovirin‐N indicates significantly enhanced global domain motions and improved conformational sampling compared with conventional MD simulations. Proteins 2014; 82:3410–3419. © 2014 Wiley Periodicals, Inc.
Nitrogen inserting in fluorinated graphene via annealing of acetonitrile intercalated graphite fluoride
Authors: Fedoseeva Yu. V. , Okotrub A. V. , Asanov I. P. , Pinakov D. V. , Chekhova G. N. , Tur V. A. , Plyusnin P. E. , Vyalikh D. V. , Bulusheva L. G. 
Published: September 2014

Fluorinated graphite intercalation compounds (FGICs) with acetonitrile C2Fx · yCH3CN (x = 0.92, 0.69, and 0.49) have been synthesized using a gaseous mixture of BrF3 and Br2 at room temperature and subsequent replacement of the reaction medium components on acetonitrile by isopiestic method. The change in functional composition and electronic structure of FGICs under annealing at 250–260 °C was studied by infrared, X‐ray photoelectron, and near‐edge X‐ray absorption fine structure spectroscopy (NEXAFS) methods. Analysis of the data revealed interaction of acetonitrile with a C2Fx matrix. The X‐ray spectra detected formation of new nitrogen species attributed to two‐coordinated and mono hydrogenated three‐coordinated atoms. Mechanism of nitrogen incorporation in the fluorinated graphene layers was proposed. Schematic structure of graphite fluoride C2Fx intercalated with acetonitrile and NEXAFS N K‐edge spectrum of C2F0.69 · 0.137CH3CN before and after annealing at 250 °C.