bluuebunny/crossref_metadata_2025_split huggingface dataset:
Conformationally Constrained Peptidomimetics as Inhibitors of the Protein Arginine Methyl Transferases
Authors: Knuhtsen Astrid , Legrand Baptiste , Van der Poorten Olivier , Amblard Muriel , Martinez Jean , Ballet Steven , Kristensen Jesper L. , Pedersen Daniel Sejer 
Published: August 2016

AbstractProtein arginine N‐methyl transferases (PRMTs) belong to a family of enzymes that modulate the epigenetic code through modifications of histones. In the present study, peptides emerging from a phage display screening were modified in the search for PRMT inhibitors through substitution with non‐proteinogenic amino acids, N‐alkylation of the peptide backbone, and incorporation of constrained dipeptide mimics. One of the modified peptides (23) showed an increased inhibitory activity towards several PRMTs in the low μm range and the conformational preference of this peptide was investigated and compared with the original hit using circular dichroism and NMR spectroscopy. Introducing two constrained tryptophan residue mimics (l‐Aia) spaced by a single amino acid was found to induce a unique turn structure stabilized by a hydrogen bond and aromatic π‐stacking interaction between the two l‐Aia residues.
Carbon Dioxide Capture and Release by Anions with Solvent‐Dependent Behaviour: A Theoretical Study
Authors: Torrent‐Sucarrat Miquel , Varandas António J. C. 
Published: August 2016

AbstractRecently, Clyburne and co‐workers [Science, 2014, 344, 75–78] reported the novel synthesis of the elusive cyanoformate anion, NCCO2−. The stability of this anion is dependent on the dielectric constant of the local environment (polarity‐switchable solvent): it is stable in low‐polarity media and unstable in high‐polarity solvents; hence, capturing and then releasing CO2. The possibility of extending such behaviour to other anions is explored herein. Specifically, the CO2 capture process is studied for 26 anions in the gas phase and 3 distinct solvents (water, tetrahydrofuran, and toluene) by using the polarisable continuum model. Calculations are performed with the M06‐2X and B3LYP‐D3 density functionals and the aug‐cc‐pVTZ basis set. The design of new CO2 complexes with the anion, which can be formed or destroyed on demand by changing the solvent, is possible; the results for the alkoxylate and thiolate anions are especially promising. The nature of the substituents connected to the atom that bonds to CO2 in the anion is crucial in modulating the relative stability of the products—a key point for reversibility in the CO2 capture process. A moderate interaction for the anion–CO2 adduct—about 10 kcal mol−1 relative free energy with respect to the isolated reactants in the gas phase—and a relevant effect in the dielectric constant of the local environment are also key ingredients to achieve solvent dependency.
Rational Design of Emissive NIR‐Absorbing Chromophores: RhIII Porphyrin‐Aza‐BODIPY Conjugates with Orthogonal Metal–Carbon Bonds
Authors: Zhou Jinfeng , Gai Lizhi , Zhou Zhikuan , Yang Wu , Mack John , Xu Kejing , Zhao Jianzhang , Zhao Yue , Qiu Hailin , Chan Kin Shing , Shen Zhen 
Published: August 2016

AbstractThe facile synthesis of Group 9 RhIII porphyrin‐aza‐BODIPY conjugates that are linked through an orthogonal Rh−C(aryl) bond is reported. The conjugates combine the advantages of the near‐IR (NIR) absorption and intense fluorescence of aza‐BODIPY dyes with the long‐lived triplet states of transition metal rhodium porphyrins. Only one emission peak centered at about 720 nm is observed, irrespective of the excitation wavelength, demonstrating that the conjugates act as unique molecules rather than as dyads. The generation of a locally excited (LE) state with intramolecular charge‐transfer (ICT) character has been demonstrated by solvatochromic effects in the photophysical properties, singlet oxygen quantum yields in polar solvents, and by the results of density functional theory (DFT) calculations. In nonpolar solvents, the RhIII conjugates exhibit strong aza‐BODIPY‐centered fluorescence at around 720 nm (ΦF=17–34 %), and negligible singlet oxygen generation. In polar solvents, enhancements of the singlet‐oxygen quantum yield (ΦΔ=19–27 %, λex=690 nm) have been observed. Nanosecond pulsed time‐resolved absorption spectroscopy confirms that relatively long‐lived triplet excited states are formed. The synthetic methodology outlined herein provides a useful strategy for the assembly of functional materials that are highly desirable for a wide range of applications in material science and biomedical fields.
Desymmetrizing Electron‐Deficient Diboranes(4): Diverse Products and Their Reactivity
Authors: Arnold Nicole , Braunschweig Holger , Dewhurst Rian D. , Hupp Florian , Radacki Krzysztof , Trumpp Alexandra 
Published: August 2016

AbstractA comprehensive study of the reactivity of Lewis bases with dihalodiboranes(4) is presented. Diaryldihalodiboranes provide rearranged monoadducts when treated with cyclic (alkyl)(amino)carbenes, but halide‐bridged adducts when treated with a range of pyridyl bases. Alternatively, the combination of diaminodihalodiboranes with strong carbene donors leads to boraborenium salts. The reduction and halide‐abstraction reactivity of these adducts was also explored, leading to intramolecular C−H activation and the first 1,2‐bis(borenium) dication.
Large Easy‐Plane Magnetic Anisotropy in a Three‐Coordinate Cobalt(II) Complex [Li(THF)4][Co(NPh2)3]
Authors: Deng Yi‐Fei , Wang Zhenxing , Ouyang Zhong‐Wen , Yin Bing , Zheng Zhiping , Zheng Yan‐Zhen 
Published: August 2016

AbstractMagnetic anisotropy is the key element in the construction of single‐ion magnets, a kind of nanomagnets for high‐density information storage. This works describes an unusual large easy‐plane magnetic anisotropy (with a zero‐field splitting parameter D of +40.2 cm−1), mainly arising from the second‐order spin‐orbit coupling effect in a trigonal‐planar CoII complex [Li(THF)4][Co(NPh2)3], revealed by combined studies of magnetism, high frequency/field electron paramagnetic resonance spectroscopy, and ab initio calculations. Meanwhile, the field‐induced slow magnetic relaxation in this complex was mainly attributed to the Raman process.
Katalytische Methanisierung von Kohlenstoffdioxid
Authors: Ghaib Karim , Nitz Korbinian , Ben‐Fares Fatima‐Zahrae 
Published: August 2016

AbstractPower‐to‐Methane ist ein technisch realisierbares Verfahren, das große Mengen an elektrischer Energie langfristig speichern kann. Das Produktgas des Verfahrens kann in das Erdgasnetz eingespeist oder als Kraftstoff verwendet werden. Ein wesentlicher Teil der Prozesskette ist die katalytische Methanisierung von Kohlenstoffdioxid. Bei dem Methanisierungsprozess werden Kohlenstoffdioxid und Wasserstoff zu Methan und Wasserdampf umgesetzt. Kohlenstoffdioxid kann aus industriellen Prozessen, Umgebungsluft oder Biogasanlagen gewonnen werden. Wesentliche Grundlagen und Verfahrensentwicklungen der Methanisierung von Kohlenstoffdioxid werden in diesem Beitrag vorgestellt.
Design methodology for workload‐aware loop scheduling strategies based on genetic algorithm and simulation
Authors: Penna Pedro H. , Castro Márcio , Freitas Henrique C. , Broquedis François , Méhaut Jean‐François 
Published: August 2016

SummaryIn high‐performance computing, the application's workload must be evenly balanced among threads to deliver cutting‐edge performance and scalability. In OpenMP, the load balancing problem arises when scheduling loop iterations to threads. In this context, several scheduling strategies have been proposed, but they do not take into account the input workload of the application and thus turn out to be suboptimal. In this work, we introduce a design methodology to propose, study, and assess the performance of workload‐aware loop scheduling strategies. In this methodology, a genetic algorithm is employed to explore the state space solution of the problem itself and to guide the design of new loop scheduling strategies, and a simulator is used to evaluate their performance. As a proof of concept, we show how the proposed methodology was used to propose and study a new workload‐aware loop scheduling strategy named smart round‐robin (SRR). We implemented this strategy into GNU Compiler Collection's OpenMP runtime. We carry out several experiments to validate the simulator and to evaluate the performance of SRR. Our experimental results show that SRR may deliver up to 37.89% and 14.10% better performance than OpenMP's dynamic loop scheduling strategy in the simulated environment and in a real‐world application kernel, respectively. Copyright © 2016 John Wiley & Sons, Ltd.
Highly Twisted Isomers of Triphenylacrylonitrile Derivatives with High Emission Efficiency and Mechanochromic Behavior
Authors: Li Sijun , Sun Jingwei , Qile Moge , Cao Feng , Zhang Yujian , Song Qingbao 
Published: August 2016

AbstractTwo novel triphenylacrylonitrile derivatives (TPAN‐C2 and TPAN‐C3) with highly twisted conformations have been successfully prepared by Suzuki coupling reaction. Both of them show mechanochromic (MC) fluorescent behaviour and exhibit remarkable fluorescence redshifts from sky‐blue to light green upon fully grinding them. Interestingly, the ground powders recover their original states upon heating at 100 °C for 1 min or fuming with solvents vapour. Such intriguing MC properties of TPAN‐C2 and TPAN‐C3 are attributed to their phase transitions between crystalline and amorphous states, which are confirmed by powder X‐ray diffraction (XRD) data. Moreover, the behaviour of both TPAN‐C2 and TPAN‐C3 indicates that the aggregation‐induced emission (AIE) gives rise to rather high fluorescence quantum efficiencies (Φf) of 0.78 and 0.97, respectively. The influences of stacking mode and molecular conformation on MC properties and the high Φf of TPAN‐C2 and TPAN‐C3 are discussed.
A Vanadium(V) Oxide Nanorod Promoted Platinum/Reduced Graphene Oxide Electrocatalyst for Alcohol Oxidation under Acidic Conditions
Authors: Umeshbabu Ediga , Ranga Rao G. 
Published: August 2016

AbstractA Pt‐V2O5/rGO ternary hybrid electrocatalyst was designed by using active vanadium(V) oxide (V2O5) nanorods and reduced graphene oxide (rGO) components. The V2O5 nanorods were synthesized by a simple polyol‐assisted solvothermal method and were incorporated uniformly onto rGO sheets by intermittent microwave heating. Subsequently, Pt nanoparticles (2–3 nm in size) were deposited over the V2O5/rGO composite by the conventional polyol reflux method. The electrocatalytic performance of the Pt‐V2O5/rGO ternary hybrid and bare Pt/rGO catalysts towards the oxidation of simple alcohols was evaluated in acidic media. The ternary hybrid catalyst exhibited higher electrocatalytic activity than bare Pt/rGO and also showed good stability. The higher electrocatalytic activity of the Pt‐V2O5/rGO ternary hybrid was attributed to a synergistic effect among the Pt, V2O5, and rGO components. In addition, oxygen‐containing species, such as OH groups, were generated on V2O5 at lower potentials. These groups were able to scavenge intermediate species such as COads on the Pt surfaces and helped to regenerate the active sites on the Pt surface more effectively for the routine alcohol oxidation reaction.
Direct PCR of Intact Bacteria (Colony PCR)
Authors: Woodman Michael E. , Savage Christina R. , Arnold William K. , Stevenson Brian 
Published: August 2016

AbstractThis protocol describes an efficient method for screening intact bacteria for the presence of desired DNA sequences using the polymerase chain reaction (PCR). This method is commonly referred to as colony PCR. © 2016 by John Wiley & Sons, Inc.
Burkholderia thailandensis: Growth and Laboratory Maintenance
Authors: Garcia Erin C. , Cotter Peggy A. 
Published: August 2016

Abstract
Burkholderia thailandensis is a nonpathogenic Gram‐negative bacterium found in tropical soils. Closely related to several human pathogens, its ease of genetic manipulation, rapid growth in the laboratory, and low virulence make B. thailandensis a commonly used model organism. This unit describes the fundamental protocols for in vitro growth and maintenance of B. thailandensis in the laboratory. © 2016 by John Wiley & Sons, Inc.
Impact of Precursor Compositions on the Structural and Photovoltaic Properties of Spray‐Deposited Cu2ZnSnS4 Thin Films
Authors: Nguyen Thi Hiep , Fujikawa Shotaro , Harada Takashi , Chantana Jakapan , Minemoto Takashi , Nakanishi Shuji , Ikeda Shigeru 
Published: August 2016

AbstractPure sulfide Cu2ZnSnS4 thin films were fabricated on Mo‐coated glass substrates by facile spray deposition of aqueous precursor solutions containing Cu(NO3)2, Zn(NO3)2, Sn(CH3SO3)2, and thiourea followed by annealing at 600 °C. When a precursor solution containing a stoichiometric composition of Cu, Zn, and Sn was used, the resulting Cu2ZnSnS4 thin film contained a Cu2−xS impurity phase owing to the evaporation of Sn components during the annealing process. The Cu2−xS impurity in the Cu2ZnSnS4 thin film was removed by reducing the concentration of Cu in the precursor solution. This resulted in an improvement of the structural features (i.e., grain sizes and compactness) as well as the electric properties such as acceptor densities, the nature of the acceptor defects, and carrier lifetimes. A solar cell based on the Cu2ZnSnS4 film with an empirically optimal composition showed conversion efficiency of 8.1 %. The value achieved was one of the best efficiencies of Cu2ZnSnS4‐based cells derived from a non‐vacuum process.
Electrochemically Driven Deactivation and Recovery in PrBaCo2O5+δ Oxygen Electrodes for Reversible Solid Oxide Fuel Cells
Authors: Zhu Lin , Wei Bo , Wang Zhihong , Chen Kongfa , Zhang Haiwu , Zhang Yaohui , Huang Xiqiang , Lü Zhe 
Published: August 2016

AbstractThe understanding of surface chemistry changes on oxygen electrodes is critical for the development of reversible solid oxide fuel cell (RSOFC). Here, we report for the first time that the electrochemical potentials can drastically affect the surface composition and hence the electrochemical activity and stability of PrBaCo2O5+δ (PBCO) electrodes. Anodic polarization degrades the activity of the PBCO electrode, whereas the cathodic bias could recover its performance. Alternating anodic/cathodic polarization for 180 h confirms this behavior. Microstructure and chemical analysis clearly show that anodic bias leads to the accumulation and segregation of insulating nanosized BaO on the electrode surface, whereas cathodic polarization depletes the surface species. Therefore, a mechanism based on the segregation and incorporation of BaO species under electrochemical potentials is considered to be responsible for the observed deactivation and recovery process, respectively.
A flow cytometry‐based method for a high‐throughput analysis of drug‐stabilized topoisomerase II cleavage complexes in human cells
Authors: de Campos‐Nebel Marcelo , Palmitelli Micaela , González‐Cid Marcela 
Published: August 2016

AbstractTopoisomerase II (Top2) is an important target for anticancer therapy. A variety of drugs that poison Top2, including several epipodophyllotoxins, anthracyclines, and anthracenediones, are widely used in the clinic for both hematologic and solid tumors. The poisoning of Top2 involves the formation of a reaction intermediate Top2‐DNA, termed Top2 cleavage complex (Top2cc), which is persistent in the presence of the drug and involves a 5′ end of DNA covalently bound to a tyrosine from the enzyme through a phosphodiester group. Drug‐induced Top2cc leads to Top2 linked‐DNA breaks which are the major responsible for their cytotoxicity. While biochemical detection is very laborious, quantification of drug‐induced Top2cc by immunofluorescence‐based microscopy techniques is time consuming and requires extensive image segmentation for the analysis of a small population of cells. Here, we developed a flow cytometry‐based method for the analysis of drug‐induced Top2cc. This method allows a rapid analysis of a high number of cells in their cell cycle phase context. Moreover, it can be applied to almost any human cell type, including clinical samples. The methodology is useful for a high‐throughput analysis of drugs that poison Top2, allowing not just the discrimination of the Top2 isoform that is targeted but also to track its removal. © 2016 International Society for Advancement of Cytometry
Analysis of red blood cells’ dynamic status in a simulated blood circulation system using an ultrahigh‐speed simultaneous framing optical electronic camera
Authors: Zhang Qiang , Li Zeren , Zhao Shuming , Wen Weifeng , Chang Lihua , Yu Helian , Jiang Tianlun 
Published: August 2016

AbstractAlterations in the morphologic and mechanical properties of red blood cells (RBCs) are considered direct indicators of blood quality. Current measures of characterizing these properties in vivo are limited by the complicated hemodynamic environment. To better evaluate the quality of fresh and stored blood, a new research platform was constructed to evaluate the hemodynamic characteristics of RBCs. The research platform consists mostly of a microfluidic chip, microscope, and ultrahigh‐speed simultaneous framing optical electronic camera (USFOEC). The microfluidic chip was designed to simplify the complicated hemodynamic environment. The RBCs were diluted in erythrocyte preservative fluid and infused into the microfluidic channels. After approximately 600× magnification of using the microscope and camera, the RBCs’ dynamic images were captured by the USFOEC. Eight sequential and blur‐free images were simultaneously captured by the USFOEC system. Results showed that RBC deformation changed with flow velocity and stored RBCs were less sensitive to deformation (Kfresh < Kstored). The frozen‐stored RBCs were better able to sustain hydrodynamic stress (DI49day = 0.128 vs. DIfrozen = 0.118) than cold‐stored RBCs but more sensitive to variations in flow speed (K49day = 1626.2 vs. Kfrozen = 1318.2). Results showed that the stored RBCs had worse deformability than fresh RBCs, but frozen‐stored RBCs may incur less damage during storage than those stored at merely cold temperatures. This USFOEC imaging system can serve as a platform for direct observation of cell morphological and mechanical properties in a medium similar to a physiologic environment. © 2016 International Society for Advancement of Cytometry
Development of a Cluster Burst Pulse Generator Based on a SOS Diode for Medical Applications
Authors: MINAMITANI YASUSHI , TOYOOKA TAKASHI 
Published: August 2016

SUMMARYThis work focuses on the design of a compact high‐power pulsed electromagnetic wave generator using a nanosecond pulsed power generator for the cancer treatment. In the previous study, since the output voltage waveform of the pulsed power generator was damping oscillation, the duration of the burst pulse was under 100 ns. So the generator uses a magnetic switch instead of the gap switch and uses a SOS diode with current cutoff time of nanoseconds. The cluster pulse has six burst pulses that are repeated at 2 Mpps. The frequency of the burst pulse is 50 MHz. The peak output voltage is 7.5 kV.
Low‐Temperature Formation of NiSi2 Phase in Ni/Si System
Authors: NOYA ATSUSHI , TAKEYAMA MAYUMI B. 
Published: August 2016

SUMMARYThe silicide phase formation is examined in the Ni/Si system. The multiphase of NiSi and NiSi2 is confirmed in a specimen, in which a 30‐mm‐thick Ni film is sputter‐deposited on Si(100) at 350 °C and subsequently annealed at 400 °C for 1 h. This is interpreted that the NiSi and NiSi2 phases nucleate from the amorphous alloys, as a super‐cooled melt, at a composition corresponding to those of eutectic points in different composition, which appear in the intermixed Ni–Si alloy layer with a Ni concentration gradient owing to intermixing between Ni and Si at the interface. To confirm this idea, we performed Ni deposition on a 350 °C‐heated Si substrate with a thin SiO2 layer. The results show the direct formation of NiSi2 in a nonuniform fashion. This is because the thin SiO2 layer suppresses Ni diffusion into Si, resulting in the formation of a Ni–Si alloy with a Si‐rich composition, from which NiSi2 nucleates at a low temperature. We can demonstrate that the high‐temperature phase of NiSi2 nucleates under kinetic constraints from an amorphous alloy with a suitable composition.
Twin‐Probe Atomic Force Microscopy with Optical Beam Deflection Using Vertically Incident Lasers by Two Beam Splitter
Authors: SATOH NOBUO , TSUNEMI EIKA , KOBAYASHI KEI , KOMATSUBARA TAKASHI , HIGUCHI SEIJI , MATSUSHIGE KAZUMI , YAMADA HIROFUMI 
Published: August 2016

SUMMARYWe developed a twin‐probe atomic force microscopy (AFM) system using Si cantilever‐probes. The system utilizes the optical beam deflection method in order to detect the deflection of each cantilever‐probe mounted on each tube‐type actuator. The cantilever‐probes mounted on each actuator are able to realize independent control of the probe positions, which are attached to manual sliders. A sensitivity 90 fm/or less is achieved for the displacement sensor activity for the two cantilever‐probes. We succeeded in the simultaneous observation of a topographic image in the state in which they approached each other to within 40 μm.
Flavonolignan Conjugates as DNA‐binding Ligands and Topoisomerase I Inhibitors: Electrochemical and Electrophoretic Approaches
Authors: Zatloukalová Martina , Vavříková Eva , Pontinha Ana Dora Rodrigues , Coufal Jan , Křen Vladimír , Fojta Miroslav , Ulrichová Jitka , Oliveira‐Brett Ana Maria , Vacek Jan 
Published: August 2016

AbstractIn this work, the electrochemical behavior of flavonolignan silybin (SB) and 2,3‐dehydrosilybin (DHSB) and their respective conjugates SB‐SB and DHSB‐DHSB were studied using voltammetric techniques at a glassy carbon electrode. The redox mechanism of SB and its conjugate occurs in two oxidation steps where the hydroxy groups of the guaiacyl and resorcinol moiety are involved. DHSB and its conjugate are oxidized in three subsequent steps. The enol group in DHSB and DHSB‐DHSB is involved in the additional oxidation step, due to the enhanced electron‐donor capacity and reactivity of the 2,3‐dehydroderivatives compared to the parent flavonolignan molecule. The developed voltammetric methods were subsequently used for the analysis of flavonolignan‐DNA interactions. Comparative experiments revealed a remarkable binding affinity between the flavonolignan homoconjugates and double‐helical calf thymus DNA, compared to the corresponding monomeric compounds. In addition, biochemical and electrophoretic experiments revealed the flavonolignan‐dsDNA binding not to involve intercalation as the major interaction mode. The same experiments have also shown that both flavonolignan conjugates inhibit the activity of type I topoisomerase, which is a DNA topology (superhelicity) modulating enzyme. We suppose that our results could be used in further studies focused on DNA flavonolignan binding and DNA processing protein inhibition by flavonolignan 2,3‐dehydroderivatives.