bluuebunny/crossref_metadata_2025_split huggingface dataset:
In silico peptide prediction for antibody generation to recognize 5‐enolpyruvylshikimate‐3‐phosphate synthase (EPSPS) in genetically modified organisms
Authors: Marani Mariela M. , Costa Joana , Mafra Isabel , Oliveira Maria Beatriz P.P. , Camperi Silvia A. , de Souza Almeida Leite José Roberto 
Published: January 2015

ABSTRACTFor the prospective immunorecognition of 5‐enolpyruvylshikimate‐3‐phosphate synthase (CP4‐EPSPS) as a biomarker protein expressed by transgenic soybean, an extensive in silico evaluation of the referred protein was performed. The main objective of this study was the selection of a set of peptides that could function as potential immunogens for the production of novel antibodies against CP4‐EPSPS protein. For this purpose, the protein was in silico cleaved with trypsin/chymotrypsin and the resultant peptides were extensively analyzed for further selection of the best candidates for antibody production. The analysis enabled the successful proposal of four peptides with potential immunogenicity for their future use as screening biomarkers of genetically modified organisms. To our knowledge, this is the first attempt to select and define potential linear epitopes for the immunization of animals and, subsequently, to generate adequate antibodies for CP4‐EPSPS recognition. The present work will be followed by the synthesis of the candidate peptides to be incubated in animals for antibody generation and potential applicability for the development of an immunosensor for CP4‐EPSPS detection. © 2015 Wiley Periodicals, Inc. Biopolymers (Pept Sci) 104: 91–100, 2015.
Simultaneous determination of the novel tyrosine kinase inhibitor meditinib and its active metabolite demethylation meditinib in monkey plasma by liquid chromatography–tandem mass spectrometry and its application to pharmacokinetic studies
Authors: Liang Feng , Kong Qi , Guo Yongqi , Wang Yu , Sun Dejie , Liu Shi , Cai Jinling , Guan Yongbiao , Ding Rigao 
Published: January 2015

AbstractMeditinib (ME) is a novel tyrosine kinase inhibitor used as an antichronic myeloid leukemia drug. A simple, sensitive and specific LC/MS/MS method was developed and validated for the analysis of ME and its metabolite demethylation meditinib (PI) in monkey plasma using naltrexone as the internal standard. Sample preparation involved protein precipitation with methanol. The analysis was carried out on an Agilent C8 column (3.5 µm, 2.1 × 50 mm). Elution was achieved with a mobile phase gradient varying the proportion of a water solution containing 0.1% formic acid (solvent A) and a 0.1% formic acid in methanol solution (solvent B) at a flow rate of 300 μL/min. The method had a linear calibration curve over the concentration range of 2–1000 ng/mL for ME and 2–1000 ng/mL for PI. The lower limits of quantification of ME and PI were 2 and 2 ng/mL, respectively. The intra‐ and inter‐day precision values were <15% and accuracy values were within ±10.0%. The mean recoveries of ME and PI from plasma were >85%. The assay has been successfully used for pharmacokinetic evaluation of ME and PI using the monkey as an animal model, and those data are reported for the first time. Copyright © 2015 John Wiley & Sons, Ltd.
Tampering with Cell Division by Using Small‐Molecule Inhibitors of CDK–CKS Protein Interactions
Authors: Hamdi Amel , Lesnard Aurélien , Suzanne Peggy , Robert Thomas , Miteva Maria A. , Pellerano Morgan , Didier Bruno , Ficko‐Blean Elizabeth , Lobstein Annelise , Hibert Marcel , Rault Sylvain , Morris May C. , Colas Pierre 
Published: January 2015

AbstractCyclin‐dependent kinases (CDKs) control many cellular processes and are considered important therapeutic targets. Large collections of inhibitors targeting CDK active sites have been discovered, but their use in chemical biology or drug development has been often hampered by their general lack of specificity. An alternative approach to develop more specific inhibitors is targeting protein interactions involving CDKs. CKS proteins interact with some CDKs and play important roles in cell division. We discovered two small‐molecule inhibitors of CDK–CKS interactions. They bind to CDK2, do not inhibit its enzymatic activity, inhibit the proliferation of tumor cell lines, induce an increase in G1 and/or S‐phase cell populations, and cause a decrease in CDK2, cyclin A, and p27Kip1 levels. These molecules should help decipher the complex contributions of CDK–CKS complexes in the regulation of cell division, and they might present an interesting therapeutic potential.
38 mm Stents: Go Big and Go Long
Authors: Seto Arnold H. , Kern Morton J. 
Published: January 2015

Key Points

This article demonstrates the safety and effectiveness of using the 38 mm Xience Prime (Abbott Vascular) everolimus‐eluting stent in an unselected real‐world population over one year.
This work may alleviate concerns of stent thrombosis or restenosis with long second‐generation drug‐eluting stents.
Prospective, randomized trials would provide more clear evidence that long stents are safe.
Melamine‐Based Microporous Network Polymer Supported Palladium Nanoparticles: A Stable and Efficient Catalyst for the Sonogashira Coupling Reaction in Water
Authors: Shunmughanathan Murugesan , Puthiaraj Pillaiyar , Pitchumani Kasi 
Published: January 2015

AbstractA template consisting of a melamine‐based microporous polymer network was synthesized and utilized as a solid support to stabilize palladium nanoparticles; the resulting Pd/SNW1 material showed good catalytic activity in copper‐free Sonogashira coupling in water. Various aryl iodides were efficiently coupled with arylacetylenes under very low catalyst loadings in an environmentally benign medium. Hot filtration tests confirmed the heterogeneity of the catalyst, which was reused under the optimized conditions without any significant change in its activity. This simple preparation of the catalyst, the stability of the catalyst, product selectivity, and easy recovery and regeneration indicate the possible utilization of this catalytic system in a multitude of catalyzed reactions and industrial processes.
Functionalization of CeO2(1 1 1) by Deposition of Small Ni Clusters: Effects on CO2 Adsorption and O Vacancy Formation
Authors: Hahn Konstanze R. , Seitsonen Ari P. , Iannuzzi Marcella , Hutter Jürg 
Published: January 2015

AbstractIn this study we have used density functional theory calculations to investigate the stability, structure and catalytic properties of Ni clusters supported on CeO2. We have found Ni clusters to be stabilized with increasing cluster size up to ten atoms both as isolated clusters and adsorbed on CeO2(1 1 1). Analysis of the structural properties showed an opening of the Ni particles when deposited on CeO2(1 1 1) indicating facilitated accessibility for reacting molecules. The reactivity of the functionalized surface has been examined on the example of CO2 adsorption and activation and compared to the one on pristine CeO2(1 1 1) and isolated Ni clusters. Furthermore, the effect of Ni cluster deposition on the formation and characteristics of surface and subsurface oxygen vacancies in CeO2 has been investigated. The oxygen vacancy position is found to significantly affect the stability and electronic structure of the Ni/CeO2 system.
Highly Fluorinated Tris(indazolyl)borate Silylamido Complexes of the Heavier Alkaline Earth Metals: Synthesis, Characterization, and Efficient Catalytic Intramolecular Hydroamination
Authors: Romero Nuria , Roşca Sorin‐Claudiu , Sarazin Yann , Carpentier Jean‐François , Vendier Laure , Mallet‐Ladeira Sonia , Dinoi Chiara , Etienne Michel 
Published: January 2015

AbstractHeteroleptic silylamido complexes of the heavier alkaline earth elements calcium and strontium containing the highly fluorinated 3‐phenyl hydrotris(indazolyl)borate {F12‐Tp4Bo, 3Ph}− ligand have been synthesized by using salt metathesis reactions. The homoleptic precursors [Ae{N(SiMe3)2}2] (Ae=Ca, Sr) were treated with [Tl(F12‐Tp4Bo, 3Ph)] in pentane to form the corresponding heteroleptic complexes [(F12‐Tp4Bo, 3Ph)Ae{N(SiMe3)2}] (Ae=Ca (1); Sr (3)). Compounds 1 and 3 are inert towards intermolecular redistribution. The molecular structures of 1 and 3 have been determined by using X‐ray diffraction. Compound 3 exhibits a Sr⋅⋅⋅MeSi agostic distortion. The synthesis of the homoleptic THF‐free compound [Ca{N(SiMe2H)2}2] (4) by transamination reaction between [Ca{N(SiMe3)2}2] and HN(SiMe2H)2 is also reported. This precursor constitutes a convenient starting material for the subsequent preparation of the THF‐free complex [(F12‐Tp4Bo, 3Ph)Ca{N(SiMe2H)2}] (5). Compound 5 is stabilized in the solid state by a Ca⋅⋅⋅β‐SiH agostic interaction. Complexes 1 and 3 have been used as precatalysts for the intramolecular hydroamination of 2,2‐dimethylpent‐4‐en‐1‐amine. Compound 1 is highly active, converting completely 200 equivalents of aminoalkene in 16 min with 0.50 mol % catalyst loading at 25 °C.
Misfit‐Layered Bi1.85Sr2Co1.85O7.7−δ for the Hydrogen Evolution Reaction: Beyond van der Waals Heterostructures
Authors: Chua Chun Kiang , Sofer Zdeněk , Jankovský Ondřej , Pumera Martin 
Published: January 2015

AbstractRecent research on stable 2D nanomaterials has led to the discovery of new materials for energy‐conversion and energy‐storage applications. A class of layered heterostructures known as misfit‐layered chalcogenides consists of well‐defined atomic layers and has previously been applied as thermoelectric materials for use as high‐temperature thermoelectric batteries. The performance of such misfit‐layered chalcogenides in electrochemical applications, specifically the hydrogen evolution reaction, is currently unexplored. Herein, a misfit‐layered chalcogenide consisting of CoO2 layers interleaved with an SrO–BiO–BiO–SrO rock‐salt block and having the formula Bi1.85Sr2Co1.85O7.7−δ is synthesized and examined for its structural and electrochemical properties. The hydrogen‐evolution performance of misfit‐layered Bi1.85Sr2Co1.85O7.7−δ, which has an overpotential of 589 mV and a Tafel slope of 51 mV per decade, demonstrates the promising potential of misfit‐layered chalcogenides as electrocatalysts instead of classical carbon.
From Lignocellulosic Biomass to Furans via 5‐Acetoxymethylfurfural as an Alternative to 5‐Hydroxymethylfurfural
Authors: Kang Eun‐Sil , Hong Yeon‐Woo , Chae Da Won , Kim Bora , Kim Baekjin , Kim Yong Jin , Cho Jin Ku , Kim Young Gyu 
Published: January 2015

AbstractA facile pathway to furan derivatives from lignocellulosic biomass via 5‐acetoxymethylfurfural (AMF) was developed. AMF possesses advantageous properties due to its less‐hydrophilic acetoxymethyl group relative to the hydroxymethyl group of 5‐hydroxymethylfurfural (HMF). The hydrophobicity and chemical stability of AMF allowed practical isolation and purification to afford a highly pure product of up to 99.9 %. AMF was produced in good to excellent yields under mild conditions from 5‐chloromethylfurfural (CMF) and alkylammonium acetates, both of which could be obtained directly from lignocellulosic biomass. Heterogeneous reactions with polymer‐supported alkylammonium acetates were also established; this showed the feasibility of a continuous process for this pathway. AMF could be transformed into various promising furanic compounds, such as 2,5‐furandicarboxylic acid (FDCA), 2,5‐furandimethanol (FDM), and 5‐hydroxymethyl‐2‐furanoic acid (HFA), in high yields.
The Role of Mott–Schottky Heterojunctions in Ag–Ag8SnS6 as Counter Electrodes in Dye‐Sensitized Solar Cells
Authors: He Qingquan , Huang Shoushuang , Wang Cheng , Qiao Qiquan , Liang Na , Xu Miao , Chen Wenlong , Zai Jiantao , Qian Xuefeng 
Published: January 2015

AbstractWell‐defined uniform pyramidal Ag–Ag8SnS6 heterodimers are prepared via a one‐pot method. A plausible formation mechanism for the unique structures based on a seed‐growth process and an etching effect due to oleylamine is proposed. The formed metal–semiconductor Mott–Schottky heterojunction promotes electron transfer from semiconducting Ag8SnS6 to metallic Ag, which catalyzes the reduction of I3− to I−. When used as counter electrode in dye‐sensitized solar cells, the heterodimers show comparable performance to platinum.
Thermodynamics of the Quark‐Gluon Plasma at Finite Chemical Potential: Color Path Integral Monte Carlo Results
Authors: Filinov V.S. , Bonitz M. , Ivanov Y.B. , Ilgenfritz E.‐M. , Fortov V.E. 
Published: January 2015

AbstractBased on the constituent quasiparticle model of the quark‐gluon plasma (QGP), color quantum path‐integral Monte‐Carlo (PIMC) calculations of the thermodynamic properties of the QGP are performed. We extend our previous zero chemical potential simulations to the QGP at finite baryon chemical potential. The results indicate that color PIMC can be applied not only above the QCD critical temperature Tc but also below Tc. Besides reproducing the lattice equation of state our approach yields also valuable additional insight into the internal structure of the QGP, via the pair distribution functions of the various quasiparticles. In particular, the pair distribution function of gluons reflects the existence of gluon‐gluon bound states at low temperatures and μ = 175 MeV, i.e. glueballs, while meson‐like bound states are not found. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Investigation of Coulomb Logarithm and Relaxation Processes in Dense Plasma on the Basis of Effective Potentials
Authors: Kodanova S. K. , Ramazanov T. S. , Issanova M. K. , Nigmetova G. N. , Moldabekov Zh. A. 
Published: January 2015

AbstractIn this paper the relaxation properties of non‐isothermal dense plasmas were studied. Based on the effective interaction potentials between particles, the Coulomb logarithm for two‐temperature non‐isothermal dense plasmas was obtained. These potentials take into consideration long‐range multi‐particle screening effects and short‐range quantum‐mechanical effects in two‐temperature plasmas. The relaxation processes in such plasmas were studied using the Coulomb logarithm. The obtained results were compared with theoretical works of other authors and with the results of molecular dynamics simulation. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The Dynamical Structure Function of the One‐Component Plasma Revisited
Authors: Korolov I. , Kalman G. J. , Silvestri L. , Donkó Z. 
Published: January 2015

AbstractWe present high precision Molecular Dynamics simulations for the dynamical structure function, S (k, ω), of the classical Coulomb One Component Plasma (OCP), for a wide range of the coupling parameter Γ (from 0.05 to 10 000). We follow the positive‐to‐negative transition of the slope of the ω (k) dispersion curve at small wave numbers caused by the onset of correlations with increasing coupling. The high signal‐to‐noise ratio of the data over several orders of magnitude allows examination of a wide dynamical range of S (k, ω), including extreme values of ω and k, and the identification of waves at higher harmonics of the plasma frequency. Sum rules are found to be accurately satisfied. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Dynamical Screening and Wake Effects in Classical, Quantum, and Ultrarelativistic Plasmas
Authors: Moldabekov Zh. A. , Ludwig P. , Joost J.‐P. , Bonitz M. , Ramazanov T. S. 
Published: January 2015

AbstractWakefields are of omnipresent nature in non‐equilibrium situations, but their appearance and parametrical scaling is very diverse. Therefore, in this work the topological structure and characteristics of the dynamically screened potential is outlined for three representative systems in completely different physical regimes: (i) a classical complex (dusty) plasma, (ii) a degenerate electron‐ion plasma at high densities, and (iii) an ultrarelativistic quark‐gluon plasma. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Impact of droughts on water provision in managed alpine grasslands in two climatically different regions of the Alps
Authors: Leitinger Georg , Ruggenthaler Romed , Hammerle Albin , Lavorel Sandra , Schirpke Uta , Clement Jean‐Christophe , Lamarque Pénélope , Obojes Nikolaus , Tappeiner Ulrike 
Published: January 2015

AbstractThis study analyzes the impact of droughts, compared with average climatic conditions, on the supporting ecosystem service water provision in sub‐watersheds in managed alpine grasslands in two climatically different regions of the Alps, Lautaret (French Alps) and Stubai (Austrian Alps). Soil moisture was modelled in the range of 0–0.3 m. At both sites, current patterns showed that the mean seasonal soil moisture was (1) near field capacity for grasslands with low management intensity and (2) below field capacity for grasslands with higher land‐use intensity. Soil moisture was significantly reduced by drought at both sites, with lower reductions at the drier Lautaret site. At the sub‐watershed scale, soil moisture spatial heterogeneity was reduced by drought. Under drought conditions, the evapotranspiration to precipitation ratios at Stubai was slightly higher than those at Lautaret, indicating a dominant ‘water spending’ strategy of plant communities. Regarding catchment water balance, deep seepage was reduced by drought at Stubai more strongly than at Lautaret. Hence, the observed ‘water spending’ strategy at Stubai might have negative consequences for downstream water users. Assessing the water provision service for alpine grasslands provided evidence that, under drought conditions, evapotranspiration was influenced not only by abiotic factors but also by the water‐use strategy of established vegetation. These results highlight the importance of ‘water‐use’ strategies in existing plant communities as predictors of the impacts of drought on water provision services and related ecosystem services at both the field and catchment scale. © 2015 The Authors. Ecohydrology published by John Wiley & Sons, Ltd.
Relative effects of geographically isolated wetlands on streamflow: a watershed‐scale analysis
Authors: Golden Heather E. , Sander Heather A. , Lane Charles R. , Zhao Chang , Price Katie , D'Amico Ellen , Christensen Jay R. 
Published: January 2015

AbstractGeographically isolated wetlands (GIWs) are characterized as ‘isolated’ because they are embedded by uplands, though they potentially exhibit a gradient of hydrologic, biological, or chemical connections to other surface waters. In fact, recent field studies have begun to elucidate that GIWs exhibit varying degrees of hydrologic connectivity. In this study, we examine the influence of GIWs on streamflow, a potential indicator of GIW hydrologic connectivity with surface waters. We assess annual and seasonal spatially based statistical relationships between GIW characteristics (e.g. volume and extent) and streamflow across a dense network of subbasins using a hybrid modeling approach. Our method involves the Spatial Stream Network (SSN) model, which considers spatial autocorrelation of model covariates explicitly, and the Soil and Water Assessment Tool (SWAT), which predicts streamflow across a network of 579 subbasins in the lower Neuse River Basin, North Carolina, USA. Our study results suggest that GIWs, to some extent, influence streamflow. The further GIWs are from a stream, the greater their capacity to increase streamflow due to the physiographic setting, hypothesized transit times, and sequencing of watershed hydrologic connectivity in the study area. However, as the combined extent of GIWs and non‐GIWs increases in subbasins, seasonal and annual streamflow decreases. Results also suggest that other landscape indicators of watershed‐scale hydrology can, in aggregate with GIWs and non‐GIWs, explain variations in seasonal and annual simulated streamflow. Our study findings begin to elucidate the aggregate influence of GIWs on streamflow, providing insights for future decision‐making on GIW protection and management. Copyright © 2015 John Wiley & Sons, Ltd.
Iodine‐Catalyzed Oxidative Amination of Sodium Sulfinates: A Convenient Approach to the Synthesis of Sulfonamides under Mild Conditions
Authors: Buathongjan Chonchanok , Beukeaw Danupat , Yotphan Sirilata 
Published: January 2015

AbstractThe iodine‐catalyzed oxidative amination of sodium sulfinates in the presence of sodium percarbonate as the oxidant has been developed. The reaction shows good substrate scope and tolerates a wide range of functionalities in both amine and sodium sulfinate substrates. Aliphatic amines, heteroaromatic amines and hydrochloride salts of amines can be employed as the amine sources in this transformation. Mechanistic studies indicated that a radical pathway might be involved in the reaction process. This transition‐metal‐free protocol offers an alternative and convenient approach for a preparation of a series of sulfonamides in moderate to good yields under mild conditions.
Copper‐Catalyzed Direct Amination of 1,2,3‐Triazole N‐Oxides by C–H Activation and C–N Coupling
Authors: Zhu Jiayi , Kong Yubo , Lin Feng , Wang Baoshuang , Chen Zhengwang , Liu Liangxian 
Published: January 2015

AbstractAn efficient approach for the synthesis of 4‐amino‐2‐aryl‐1,2,3‐triazole derivatives has been developed through the copper‐catalyzed direct C–H amination of 2‐aryl‐1,2,3‐triazole N‐oxides under mild reaction conditions. Various amines, including primary and secondary aliphatic and aromatic amines, can be employed as effective coupling partners. The general performance of our method was also demonstrated by the oxidative amination of thiazole and imidazole N‐oxides.
Integrated assessment of wastewater treatment plant effluent estrogenicity in the Upper Murray River, Australia, using the native Murray rainbowfish (Melanotaenia fluviatilis)
Authors: Vajda Alan M. , Kumar Anupama , Woods Marianne , Williams Mike , Doan Hai , Tolsher Peter , Kookana Rai S. , Barber Larry B. 
Published: January 2015

Abstract

The contamination of major continental river systems by endocrine-active chemicals (EACs) derived from the discharge of wastewater treatment plant (WWTP) effluents can affect human and ecosystem health. As part of a long-term effort to develop a native fish model organism for assessment of endocrine disruption in Australia's largest watershed, the Murray-Darling River Basin, the present study evaluated endocrine disruption in adult males of the native Australian Murray rainbowfish (Melanotaenia fluviatilis) exposed to effluent from an activated sludge WWTP and water from the Murray River during a 28-d, continuous-flow, on-site experiment. Analysis of the WWTP effluent and river water detected estrone and 17β-estradiol at concentrations up to approximately 25 ng L−1. Anti-estrogenicity of effluent samples was detected in vitro using yeast-based bioassays (yeast estrogen screen) throughout the experiment, but estrogenicity was limited to the first week of the experiment. Histological evaluation of the testes indicated significant suppression of spermatogenesis by WWTP effluent after 28 d of exposure. Plasma vitellogenin concentrations and expression of vitellogenin messenger RNA in liver were not significantly affected by exposure to WWTP effluent. The combination of low contaminant concentrations in the WWTP effluent, limited endocrine disrupting effects in the Murray rainbowfish, and high in-stream dilution factors (&gt;99%) suggest minimal endocrine disruption impacts on native Australian fish in the Murray River downstream from the WWTP outfall. Environ Toxicol Chem 2015;34:1078–1087. © 2015 SETAC