bluuebunny/crossref_metadata_2025 huggingface dataset:
ChemInform Abstract: SYNTHESIS OF CYCLIC SECONDARY AMINOPHOSPHINES
Authors: NIECKE E. , NICKLOWEIT‐LUEKE A. + , RUEGER R. +
Published: April 2016

Die Umsetzung des trisilylierten Diaminophosphans (I) mit Butyllithium (II) und dem Dichlorsilan (III) liefert das Tetrasilyldiaminophosphan (IV), aus dem bei der Vakuumpyrolyse unter Abspaltung von Trimethylchlorsilan (VI) das Diazaphosphasilacyclobutan (V) entsteht.
ChemInform Abstract: “MERCAPTAN‐TAIL” PORPHYRINS: SYNTHETIC ANALOGS FOR THE ACTIVE SITE OF CYTOCHROME P‐450
Authors: COLLMAN J. P. , GROH S. E.
Published: April 2016

Die Porphyrine (IV) und (VI), in denen die o‐Aminogruppe in eine Alkylund Arylmercaptan‐Gruppe enthaltendes Säureamid umgewandelt wurde, werden auf den aufgezeichneten Reaktionswegen aus den meso‐Porphyrinen (I) dargestellt.
ChemInform Abstract: “OPEN‐FACE” MACROBICYCLES AS TUNABLE BINUCLEATING LIGANDS. DESIGN, SYNTHESIS AND DICOPPER(II) COMPLEXES
Authors: MARTIN A. E. , BULKOWSKI J. E.
Published: April 2016

Die Darstellung des Makrobicyclus (IVc) erfolgt wie aufgezeichnet in mehreren Stufen ausgehend vom Na‐Salz (I) des Triamins, das durch Umsetzung von N‐Tosylaziridin mit monotosyliertem Ethylendiamin und anschließender Benzoylierung erhalten wird.
ChemInform Abstract: Higher Isoprenoids. Part 13. Partial Syntheses from Cycloartenol, Cyclolaudenol. Part 5. Transformation of Cyclolaudenol (I) to 30‐Norcyclolaudenone (IX).
Authors: DESAI M. C. , CHAWLA H. P. S. , DEV S.
Published: April 2016

Die Durchführung der im Titel genannten Synthese wird beschrieben.
ChemInform Abstract: LIPOPHILIC 5′‐ALKYL PHOSPHATE ESTERS OF 1‐β‐D‐ARABINOFURANOSYLCYTOSINE AND ITS N4‐ACYL AND 2,2′‐ANHYDRO‐3′‐O‐ACYL DERIVATIVES AS POTENTIAL PRODRUGS
Authors: ROSOWSKY A. , KIM S.‐H. , ROSS J. , WICK M. M.
Published: April 2016

Das Arabinofuranosylcytosin (I) wird in die Alkylphosphate (II) umgewandelt.
Time aware genetic algorithm for forest fire propagation prediction: exploiting multi‐core platforms
Authors: Artés Tomàs , Cencerrado Andrés , Cortés Ana , Margalef Tomàs
Published: April 2016

Forest fire propagation prediction is a crucial issue when fighting these hazards as efficiently as possible. Several propagation models have been developed and integrated in computer simulators. Such models require a set of input parameters that, in some cases, are difficult to know or even estimate precisely beforehand. Therefore, a calibration technique based on genetic algorithm (GA) was introduced to reduce the uncertainty in input parameters values and improve the accuracy of the predictions. Such a technique requires the execution of a set of simulations and several iterations of the process to calibrate the values of the input parameters. To reduce the execution time of this calibration stage, an Message Passing Interface master/worker scheme was developed to distribute the simulations of one iteration among the worker processes. However, the execution time of each simulation varies drastically depending on the particular input parameters used, provoking a significant load imbalance. To overcome this imbalance and reduce execution time to operational requirements, core allocation policies have been developed. These policies are based on execution time estimation and classification of simulations according to the estimated execution time. Then, multicore capabilities of the current systems are applied to devote more resources (cores) to the longest simulations reducing the load imbalance. These simulations that are estimated as taking too long, even when many resources are devoted to them, require especial consideration. So, a generation time limit has been introduced, and three different strategies have been designed considering individuals that exceed the generation execution time limit. In the first one, the longest individuals are replaced before starting the execution with shorter individuals (Time Aware Core allocation with replacement). In the second one, these individuals are executed, but when the generation limit is reached, the individuals still executing are killed (Time Aware Core allocation without replacement). In the third one, all the individuals are executed normally, and when the generation time limit is reached, the GA is applied considering the individuals that have finished their executions, while the individuals still executing are allowed to continue running and are considered by the GA when they finish. The three strategies have been tested in real scenarios, and the results show these policies significantly improve the calibration accuracy within the superimposed deadlines. © 2016 The Authors.Concurrency and Computation: Practice and ExperiencePublished by John Wiley & Sons Ltd.
Elucidation of the Key Role of [Ru(bpy)3]2+ in Photocatalyzed RAFT Polymerization
Authors: Christmann Julien , Ibrahim Ahmad , Charlot Vincent , Croutxé‐Barghorn Céline , Ley Christian , Allonas Xavier
Published: April 2016

Photocatalysis reactions using [RuII(bpy)3]2+ were studied on the example of visible‐light‐sensitized reversible addition–fragmentation chain transfer (RAFT) polymerization. Although both photoinduced electron‐ and energy‐transfer mechanisms are able to describe this interaction, no definitive experimental proof has been presented so far. This paper investigates the actual mechanism governing this reaction. A set of RAFT agents was selected, their redox potentials measured by cyclic voltammetry, and relaxed triplet energies calculated by quantum mechanics. Gibbs free‐energy values were calculated for both electron‐ and energy‐transfer mechanisms. Quenching rate constants were determined by laser flash photolysis. The results undoubtedly evidence the involvement of a photoinduced energy‐transfer reaction. Controlled photopolymerization experiments are discussed in the light of the primary photochemical process and photodissociation ability of RAFT agent triplet states.
Behavior of Halogen Bonds of the Y−X⋅⋅⋅π Type (X, Y=F, Cl, Br, I) in the Benzene π System, Elucidated by Using a Quantum Theory of Atoms in Molecules Dual‐Functional Analysis
Authors: Sugibayashi Yuji , Hayashi Satoko , Nakanishi Waro
Published: April 2016

The nature of halogen bonds of the Y−X‐✶‐π(C6H6) type (X, Y=F, Cl, Br, and I) have been elucidated by using the quantum theory of atoms in molecules (QTAIM) dual‐functional analysis (QTAIM‐DFA), which we proposed recently. Asterisks (✶) emphasize the presence of bond‐critical points (BCPs) in the interactions in question. Total electron energy densities,Hb(rc), are plotted versusHb(rc)−Vb(rc)/2 [=(ħ2/8m)∇2ρb(rc)] for the interactions in QTAIM‐DFA, in whichVb(rc) are potential energy densities at the BCPs. Data for perturbed structures around fully optimized structures were used for the plots, in addition to those of the fully optimized ones. The plots were analyzed by using the polar (R,θ) coordinate for the data of fully optimized structures with (θp,κp) for those that contained the perturbed structures;θpcorresponds to the tangent line of the plot andκpis the curvature. Whereas (R,θ) corresponds to the static nature, (θp,κp) represents the dynamic nature of the interactions. All interactions in Y−X‐✶‐π(C6H6) are classified by pure closed‐shell interactions and characterized to have vdW nature, except for Y−I‐✶‐π(C6H6) (Y=F, Cl, Br) and F−Br‐✶‐π(C6H6), which have typical hydrogen‐bond nature without covalency. I−I‐✶‐π(C6H6) has a borderline nature between the two. Y−F‐✶‐π(C6H6) (Y=Br, I) were optimized as bent forms, in which Y‐✶‐π interactions were detected. The Y‐✶‐π interactions in the bent forms are predicted to be substantially weaker than those in the linear F−Y‐✶‐π(C6H6) forms.
A Three‐Step Method for the Deposition of Large Cuboids of Organic–Inorganic Perovskite and Application in Solar Cells
Authors: Shahbazi Saeed , Malekshahi Byranvand Mahdi , Tajabadi Fariba , Afshar Shahrara , Taghavinia Nima
Published: April 2016

A three‐step method for the deposition of CH3NH3PbI3 perovskite films with a high crystalline structure and large cuboid overlayer morphology is reported. The method includes PbI2 deposition, which is followed by dipping into a solution of C4H9NH3I (BAI) and (BA)2PbI4 perovskite formation. In the final step, the poorly thermodynamically stable (BA)2PbI4 phase converts into the more stable CH3NH3PbI3 perovskite by dipping into a solution of CH3NH3I. The final product is characterized by XRD, SEM, UV/Vis, and photoluminescence analysis methods. The experimental results indicate that the prepared perovskite has cuboids with high crystallinity and large sizes (up to 1 μm), as confirmed by XRD and SEM data. Photovoltaic investigations show that the three‐step method results in higher solar cell efficiency (15 % enhancement in efficiency) with a better reproducibility than the conventional two‐step deposition method.
Mixed‐Halide CH3NH3PbI3−xXx (X=Cl, Br, I) Perovskites: Vapor‐Assisted Solution Deposition and Application as Solar Cell Absorbers
Authors: Sedighi Rahime , Tajabadi Fariba , Shahbazi Saeed , Gholipour Somayeh , Taghavinia Nima
Published: April 2016

There have been recent reports on the formation of single‐halide perovskites, CH3NH3PbX3 (X=Cl, Br, I), by means of vapor‐assisted solution processing. Herein, the successful formation of mixed‐halide perovskites (CH3NH3PbI3−xXx) by means of a vapor‐assisted solution method at ambient atmosphere is reported. The perovskite films are synthesized by exposing PbI2 film to CH3NH3X (X=I, Br, or Cl) vapor. The prepared perovskite films have uniform surfaces with good coverage, as confirmed by SEM images. The inclusion of chlorine and bromine into the structure leads to a lower temperature and shorter reaction time for optimum perovskite film formation. In the case of CH3NH3PbI3−xClx, the optimum reaction temperature is reduced to 100 °C, and the resulting phases are CH3NH3PbI3 (with trace Cl) and CH3NH3PbCl3 with a ratio of about 2:1. In the case of CH3NH3PbI3−xBrx, single‐phase CH3NH3PbI2Br is formed in a considerably shorter reaction time than that of CH3NH3PbI3. The mesostructured perovskite solar cells based on CH3NH3PbI3 films show the best optimal power conversion efficiency of 13.5 %, whereas for CH3NH3PbI3−xClx and CH3NH3PbI3−xBrx the best recorded efficiencies are 11.6 and 10.5 %, respectively.
Janus all‐cis‐1,2,3,4,5,6‐Hexafluorocyclohexane: A Molecular Motif for Aggregation‐Induced Enhanced Polarization
Authors: Pratik Saied Md , Nijamudheen Abdulrahiman , Datta Ayan
Published: April 2016

Recently synthesized all‐cis‐1,2,3,4,5,6‐hexafluorocyclohexane is the least stable among all possible configurational isomers of 1,2,3,4,5,6‐hexafluorocyclohexane. This molecule has a remarkably large dipole moment (6.2 D) as well as high facial polarization. Solid‐state, dispersion‐corrected DFT (DFT‐D3) calculations are performed on the crystalline phase of all‐cis‐1,2,3,4,5,6‐ hexafluorocyclohexane, which reveal that dispersion interactions play a crucial role in its stabilization. A number of thermodynamically favorable orientations of dimers, trimers and tetramers are demonstrated for this molecule. Parallel‐stacked aggregates, from dimers to higher‐order aggregates, which are absent in the crystal, are found to be thermodynamically most favorable due to the presence of strong short‐range C−H⋅⋅⋅F−C intermolecular hydrogen‐bonding networks. Because of their cooperative nature, binding energies, dipole moments, and polarizations per molecule increase from monomer to tetramer, whereas the HOMO–LUMO gaps follow the opposite trend. Based on the DFT‐D3 calculations, it is proposed that this parallel‐stacked arrangement can be further extended to prepare stable a 1D crystal such that a large dipole moment and macroscopic polarizations can arise, which might be useful in designing electronic and nonlinear optical devices. Because the molecule has conformational flexibility, the potential energy surface is investigated for ring flipping and the effects of fluorine substitution are studied by comparing the barrier with respect to cyclohexane and all‐cis‐1,2,3‐trifluorocyclohexane.
Heavy‐Atom Labeled Transmembrane β‐Peptides: Synthesis, CD‐Spectroscopy, and X‐ray Diffraction Studies in Model Lipid Multilayer
Authors: Rost Ulrike , Xu Yihui , Salditt Tim , Diederichsen Ulf
Published: April 2016

Transmembrane β‐peptides are promising candidates for the design of well‐controlled membrane anchors in lipid membranes. Here, we present the synthesis of transmembrane β‐peptides with and without tryptophan anchors, as well as a novel iodine‐labeled d‐β3‐amino acid. By using one or more of the heavy‐atom labeled amino acids as markers, the orientation of the helical peptide was inferred based on the electron‐density profile determined by X‐ray reflectivity. The β‐peptides were synthesized through manual Fmoc‐based solid‐phase peptide synthesis (SPPS) and reconstituted in unilamellar vesicles forming a right‐handed 314‐helix secondary structure, as shown by circular dichroism spectroscopy. We then integrated the β‐peptide into solid‐supported membrane stacks and carried out X‐ray reflectivity and grazing incidence small‐angle X‐ray scattering to determine the β‐peptide orientation and its effect on the membrane bilayers. These β‐peptides adopt a well‐ordered transmembrane motif in the solid‐supported model membrane, maintaining the basic structure of the original bilayer with some distinct alterations. Notably, the helical tilt angle, which accommodates the positive hydrophobic mismatch, induces a tilt of the acyl chains. The tilted chains, in turn, lead to a membrane thinning effect.
Synchronization of Coupled Oscillators on a Two‐Dimensional Plane
Authors: Guo Dameng , Fu Yong Qing , Zheng Bo
Published: April 2016

The effect of the transfer rate of signal molecules on coupled chemical oscillators arranged on a two‐dimensional plane was systematically investigated in this paper. A microreactor equipped with a surface acoustic wave (SAW) mixer was applied to adjust the transfer rate of the signal molecules in the microreactor. The SAW mixer with adjustable input powers provided a simple means to generate different mixing rates in the microreactor. A robust synchronization of the oscillators was found at an input radio frequency power of 20 dBm, with which the chemical waves were initiated at a fixed site of the oscillator system. With increasing input power, the frequency of the chemical waves was increased, which agreed well with the prediction given by the time‐delayed phase oscillator model. Results from the finite element simulation agreed well with the experimental results.
pH‐Dependent Cancer‐Directed Photodynamic Therapy by a Water‐Soluble Graphitic‐Phase Carbon Nitride–Porphyrin Nanoprobe
Authors: Chan Chi‐Fai , Zhou Yan , Guo Hongyu , Zhang Junying , Jiang Lijun , Chen Wei , Shiu Kwok‐Keung , Wong Wai‐Kwok , Wong Ka‐Leung
Published: April 2016

Theranostic photodynamic nanomaterials suffer from poor water solubility and nontargeted toxicity. A water‐soluble graphitic‐phase carbon nitride‐based material (g‐C3N4) conjugated to a positively charged porphyrin P2 (conjugating concentration: 60 μm mg−1 mL−1) is shown to be a new concept of photodynamic therapeutic agent (g‐C3N4–P2). The pH‐sensitive emission of g‐C3N4 is the driving force for the generation of 1O2 from g‐C3N4–P2. The amount of 1O2/light generated from a photosensitizer porphyrin can be controlled by the pH‐sensitive emission of g‐C3N4 at acidic pH (pH 4–6), especially under acidic conditions mimicking those of tumor tissue, and thus has the potential to be utilized as a cancer‐selective PDT agent.
A Thienyl‐Substituted Diketopyrrolopyrrole Derivative with Efficient Reactive Oxygen Species Generation for Photodynamic Therapy
Authors: Shi Huaxia , Sun Wucheng , Wang Qiang , Gu Guiying , Si Weili , Huang Wei , Zhang Qi , Dong Xiaochen
Published: April 2016

Reducing the energy gap of photosensitizer between singlet and triplet states (ΔEST) can improve the efficiency of intersystem crossing, further enhancing the resulting generation of reactive oxygen species for photodynamic therapy. In this study, two photosensitizer chromophores—phenyl‐substituted diketopyrrolopyrrole and thienyl‐substituted diketopyrrolopyrrole (TDPP)—were synthesized. Theoretical calculations indicate that TDPP can greatly reduce the ΔEST (0.48 eV) relative to that of diketopyrrolopyrrole (0.66 eV). Experiments confirmed that TDPP generates reactive oxygen species more efficiently than diketopyrrolopyrrole. After conjugation of TDPP with methoxy poly(ethylene glycol)carboxyl (mPEG‐COOH), the resulting TDPP‐mPEG has excellent water solubility, biocompatibility and photostability. When it serves as photosensitizer for photodynamic therapy, in vitro and in vivo measurements indicate that TDPP‐mPEG can effectively inhibit tumor growth and shows great potential for the treatment of cancer in the clinic.
Speeding up pyrogenicity testing: Identification of suitable cell components and readout parameters for an accelerated monocyte activation test (MAT)
Authors: Stoppelkamp Sandra , Würschum Noriana , Stang Katharina , Löder Jasmin , Avci‐Adali Meltem , Toliashvili Leila , Schlensak Christian , Wendel Hans Peter , Fennrich Stefan
Published: April 2016

Pyrogen testing represents a crucial safety measure for parental drugs and medical devices, especially in direct contact with blood or liquor. The European Pharmacopoeia regulates these quality control measures for parenterals. Since 2010, the monocyte activation test (MAT) has been an accepted pyrogen test that can be performed with different human monocytic cell sources: whole blood, isolated monocytic cells or monocytic cell lines with IL1β, IL6, or TNFα as readout cytokines. In the present study, we examined the three different cell sources and cytokine readout parameters with the scope of accelerating the assay time. We could show that despite all cell types being able to detect pyrogens, primary cells were more sensitive than the monocytic cell line. Quantitative real‐time PCR revealed IL6 mRNA transcripts having the largest change in Ct‐values upon LPS‐stimulation compared to IL1β and TNFα, but quantification was unreliable. IL6 protein secretion from whole blood or peripheral blood mononuclear cells (PBMC) was also best suited for an accelerated assay with a larger linear range and higher signal‐to‐noise ratios upon LPS‐stimulation. The unique combination with propan‐2‐ol or a temperature increase could additionally increase the cytokine production for earlier detection in PBMC. The increased incubation temperature could finally increase not only responses to lipopolysaccharides (LPS) but also other pyrogens by up to 13‐fold. Therefore, pyrogen detection can be accelerated considerably by using isolated primary blood cells with an increased incubation temperature and IL6 as readout. These results could expedite assay time and thus help to promote further acceptance of the MAT. Copyright © 2016 John Wiley & Sons, Ltd.
Interrupting CD28 costimulation before antigen rechallenge affects CD8+ T‐cell expansion and effector functions during secondary response in mice
Authors: Fröhlich Monika , Gogishvili Tea , Langenhorst Daniela , Lühder Fred , Hünig Thomas
Published: April 2016

The role of CD28‐mediated costimulation in secondary CD8+ T‐cell responses remains controversial. Here, we have used two tools — blocking mouse anti‐mouse CD28‐specific antibodies and inducible CD28‐deleting mice — to obtain definitive answers in mice infected with ovalbumin‐secreting Listeria monocytogenes. We report that both blockade and global deletion of CD28 reveal its requirement for full clonal expansion and effector functions such as degranulation and IFN‐γ production during the secondary immune response. In contrast, cell‐intrinsic deletion of CD28 in transferred TCR‐transgenic CD8+ T cells before primary infection leads to impaired clonal expansion but an increase in cells able to express effector functions in both primary and secondary responses. We suggest that the proliferation‐impaired CD8+ T cells respond to CD28‐dependent help from their environment by enhanced functional differentiation. Finally, we report that cell‐intrinsic deletion of CD28 after the peak of the primary response does not affect the establishment, maintenance, or recall of long‐term memory. Thus, if given sufficient time, the progeny of primed CD8+ T cells adapt to the absence of this costimulator.
First Synthesis of (R)‐ and (S)‐1,2,3,4‐Tetrahydroisoquinoline‐3‐phosphonic Acid (TicP) Using a Pictet–Spengler Reaction
Authors: Viveros‐Ceballos José Luis , Ordóñez Mario , Sayago Francisco J. , Jiménez Ana I. , Cativiela Carlos
Published: April 2016

We report here a practical and efficient synthesis of diethyl 1,2,3,4‐tetrahydroisoquinoline‐3‐phosphonate derivatives. The target compounds were prepared in good yield using a Pictet–Spengler reaction involving α‐amino phosphonates that were easily obtained. We have paid special attention to the synthesis of (R)‐ and (S)‐1,2,3,4‐tetrahydroisoquinoline‐3‐phosphonic acid (TicP) 2a, a conformationally constrained analogue of phosphophenylalanine PheP. The procedure is based on the preparation of racemic phosphophenylalanine (PheP) diethyl ester followed by chiral chromatographic separation and subsequent Pictet–Spengler chemistry.
Graphene‐Functionalized 3D‐Carbon Fiber Electrodes – Preparation and Electrochemical Characterization
Authors: Koushanpour Ashkan , Guz Nataliia , Gamella Maria , Katz Evgeny
Published: April 2016

Graphene nanosheets were produced on the surface of carbon fibers by in situ electrochemical procedure including oxidative and reductive steps to yield first graphene oxide, later converted to graphene. The electrode material composed of graphene‐functionalized carbon fibers was characterized by scanning electron microscopy (SEM) and cyclic voltammery demonstrating superior electrochemical kinetics comparing with the original carbon paper. The interfacial electron transfer rate for the reversible redox process of [Fe(CN)6]3−/4− was found ca. 4.5‐fold higher after the electrode modification with the graphene nanosheets. The novel electrode material is suggested as a promising conducting interface for bioelectrocatalytic electrodes used in various electrochemical biosensors and biofuel cells, particularly operating in vivo.
Uncommon Carbon Nanostructures for the Preparation of Electrochemical Immunosensors
Authors: Yáñez‐Sedeño Paloma , González‐Cortés Araceli , Agüí Lourdes , Pingarrón José M.
Published: April 2016

Electrochemical devices making use of carbon nanomaterials have demonstrated great applicability. Single‐ or multi‐walled nanotubes and graphene have been largely applied to the construction of electrochemical (bio)sensors improving two key aspects in this field: surface nanostructuration allowing the preparation of electrode platforms more conductive, selective and suitable for biomolecules immobilization, and the ability to design suitable strategies for signal amplification. Besides the above mentioned carbon nanomaterials, more recently new carbon nanoforms have appeared as suitable nanostructuration tools. Carbon nanohorns, double‐walled carbon nanotubes, fullerene (C60), carbon nanoparticles, and graphene quantum dots are examples of novel nanomaterials whose particular characteristics make them well suited for the construction of bioelectrochemical devices. In this article, the use of these carbon nanomaterials for the development of electrochemical immunosensors is reviewed.
Enhancing resolution of free‐flow zone electrophoresis via a simple sheath‐flow sample injection
Authors: Yang Ying , Kong Fan‐Zhi , Liu Ji , Li Jun‐Min , Liu Xiao‐Ping , Li Guo‐Qing , Wang Ju‐Fang , Xiao Hua , Fan Liu‐Yin , Cao Cheng‐Xi , Li Shan
Published: April 2016

In this work, a simple and novel sheath‐flow sample injection method (SFSIM) is introduced to reduce the band broadening of free‐flow zone electrophoresis separation in newly developed self‐balance free‐flow electrophoresis instrument. A needle injector was placed in the center of the separation inlet, into which the BGE and sample solution were pumped simultaneously. BGE formed sheath flow outside the sample stream, resulting in less band broadening related to hydrodynamics and electrodynamics. Hemoglobin and C‐phycocyanin were successfully separated by the proposed method in contrast to the poor separation of free‐flow electrophoresis with the traditional injection method without sheath flow. About 3.75 times resolution enhancement could be achieved by sheath‐flow sample injection method.
Identification of ZCCHC8 as fusion partner of ROS1 in a case of congenital glioblastoma multiforme with a t(6;12)(q21;q24.3)
Authors: Coccé Mariela C. , Mardin Balca R. , Bens Susanne , Stütz Adrian M. , Lubieniecki Fabiana , Vater Inga , Korbel Jan O. , Siebert Reiner , Alonso Cristina N. , Gallego Marta S.
Published: April 2016

Congenital gliobastoma multiforme (GBM) is rare and little is known about the molecular defects underlying the initiation and progression of this tumor type. We present a case of congenital GBM analyzed by conventional cytogenetics, fluorescence in situ hybridization, array comparative genomic hybridization and next generation sequencing. On cytogenetic analysis we detected a reciprocal translocation t(6;12)(q21;q24.3). By sequencing, the translocation was shown to form a fusion between the 5′ region of ZCCHC8 and the 3′ region of ROS1. RT‐PCR analyses confirmed the existence of an in‐frame fusion transcript with ZCCHC8 exons 1‐3 joined to ROS1 exons 36‐43. In addition to the ZCCHC8‐ROS1 fusion, we detected a deletion in the short arm of chromosome 9, including homozygous loss of the CDKN2A/2B locus in 9p21.3 and heterozygous deletion of the HAUS6 gene in 9p22.1. The latter encodes a protein involved in faithful chromosome segregation by regulating microtubule nucleation and its deletion might be associated with the marked subclonal changes of ploidy observed in the tumor. This report adds the ZCCHC8‐ROS1 fusion as oncogenic driver in GBM and supports the role of ROS1 activation in the pathogenesis of a subset of GBM. © 2016 Wiley Periodicals, Inc.
KCa3.1—a microglial target ready for drug repurposing?
Authors: Dale Elena , Staal Roland G. W. , Eder Claudia , Möller Thomas
Published: April 2016

Over the past decade, glial cells have attracted attention for harboring unexploited targets for drug discovery. Several glial targets have attracted de novo drug discovery programs, as highlighted in this GLIA Special Issue. Drug repurposing, which has the objective of utilizing existing drugs as well as abandoned, failed, or not yet pursued clinical development candidates for new indications, might provide a faster opportunity to bring drugs for glial targets to patients with unmet needs. Here, we review the potential of the intermediate‐conductance calcium‐activated potassium channels KCa3.1 as the target for such a repurposing effort. We discuss the data on KCa3.1 expression on microglia in vitro and in vivo and review the relevant literature on the two KCa3.1 inhibitors TRAM‐34 and Senicapoc. Finally, we provide an outlook of what it might take to harness the potential of KCa3.1 as a bona fide microglial drug target. GLIA 2016;64:1733–1741
The Substituent Effect on the Energy Profiles of Inter and Intramolecular Proton Transfers between Phosphine Oxide‐Phosphinous Acid Tautomers
Authors: Tavakol Hossein , Keshavarzipour Fariba
Published: April 2016

This report presents the energy details related to mechanistic pathways of tautomeric interconversion between phosphinous acids and phosphine oxides with different substituents using DFT, MP2 and CCSD (T) calculations. Four mechanisms consisting of simple, dimer, water‐assisted (with 1, 2, and 3 molecules of water), and methanol‐assisted have been considered. In the most cases and all pathways, the halogen‐containing phosphorus compounds preferred phosphinous acid tautomer and the other structures preferred phosphine oxide tautomers. In simple tautomerism, the high‐energy barriers showed the impossible pathway for this interconversion and halogen substituents had higher rate constants. In dimeric mechanism, the relative stability of phosphine oxide tautomer was increased and the tautomeric processes via this mechanism were found to have the higher rates versus the simple mechanism. In the solvent‐assisted mechanism, except one structure, the relative stability of phosphinous acids was increased in comparison with the simple or dimer cases. Moreover, activation energies showed the great enhancements in the rates of these interconversions in the direct presence of the solvent.
Discrete Choice Experiment Response Rates: A Meta‐analysis
Authors: Watson Verity , Becker Frauke , de Bekker‐Grob Esther
Published: April 2016

This paper uses meta‐regression analysis to test how aspects of discrete choice experiment (DCE) study design influence survey response rates. DCEs are a survey‐based method used to elicit preferences for health and health care and are prone to survey errors of coverage, sampling, non‐response and measurement. However, research on DCE response rates is lacking. Our analysis is motivated by a social exchange theory of survey response. We find that DCE response rates are related to the survey's cognitive burden and the relevance to the surveyed population. Copyright © 2016 John Wiley & Sons, Ltd.
Relationship between XspI Site Polymorphisms of LDL‐R Gene and Serum IL‐2 and IL‐10 in Patients with Hypercholesterolemia
Authors: Zhang Mingming , Lu Yamin , Liu Xin , Zhang Xiaobin , Zhang Cuigai , Gao Wei , Tie Yanqing
Published: April 2016

Background

Relationship has been identified in sporadic reports between polymorphisms and hypercholesterolemia. However, the relationship between inflammatory cytokines and polymorphism of low‐density lipoprotein receptor (LDL‐R) gene in hypercholesterolemia is unclear. This study aimed to explore the relationship and significance between polymorphisms of LDL‐R gene and serum Interleukin‐2 (IL‐2), IL‐10 in patients with hypercholesterolemia.

Methods

PCR‐RFLP and direct DNA sequencing assay were employed to determine polymorphism of LDL‐R gene in 900 patients with hypercholesterolemia and 400 healthy cases. ELISA was applied to assay serum concentration of IL‐2 and IL‐10. Blood lipid indexes were tested in all cases.

Results

Compared with the healthy controls, level of IL‐2 increased significantly, while IL‐10 decreased significantly (P < 0.05). Correlation analysis showed that IL‐2 was positively correlated with total cholesterol (TC), LDL‐c, and genotype (r = 0.542, 0.410, 0.598, P < 0.05) and negatively correlated with HDL‐c (r = −0.352, P < 0.05). Negative relationship also was found between TC, LDL‐c, genotype, and IL‐10 (r = −0.452, −0.390, −0.613, P < 0.05), and positive correlation between HDL‐c and IL‐10 (r = 0.398, P < 0.05). Multiple linear regression showed that genotypes and TC were independent factors affecting the levels of IL‐2 and IL‐10 (P < 0.05).

Conclusion

IL‐2 and IL‐10 were related to gene polymorphisms of LDL‐R, which might be involved in the development and progress of hypercholesterolemia.
Resting Metabolic Rate Is Positively Correlated with Parental Care Behavior in a Dwarf Hamster
Authors: Clavijo‐Baquet Sabrina , Cumplido Nicolás , Bozinovic Francisco
Published: April 2016

Endotherms maintain high and constant body temperatures through the production and maintenance of metabolic heat. Defining the evolutionary history of these thermal adaptations and the selective factors responsible for the evolution of endothermy despite its high metabolic costs have been elusive and controversial topics in evolutionary biology. In this sense, several models have been proposed to explain the evolution of endothermy. Among them, the parental care model explains the increase in resting metabolic rate (RMR) by the action of natural selection favoring parental care. Thus, a positive relationship between parental care behavior and RMR is predicted. However, there appears to be no or little previous work experimentally testing this relationship. In the study presented here, RMR was increased through l‐tyrosine injections and parental care behavior was measured. This treatment allowed us to test the relationship between RMR level and parental care behavior in a dwarf hamster. It was found that increased RMR enhanced male parental care. Specifically, male latency time, or the time until contacting and picking up their pups, decreased when RMR increased. This study demonstrates the positive relationship between RMR and the allocation of resources to parental care. This study supports the main assumption of Kotejas's parental care model and accepts Koteja's proposed explanation for the evolution of endothermy as a plausible hypothesis.
Interdecadal variability of early summer monsoon rainfall over South China in association with the Pacific Decadal Oscillation
Authors: Wu Xiaofei , Mao Jiangyu
Published: April 2016

The interdecadal variability of early summer South China (SC) monsoon rainfall (SCMR) is investigated based on several long‐term rainfall data sets from 1926 to 2013. Both correlation and composite analyses suggest a significant out‐of‐phase relationship between interdecadal fluctuations of SCMR and the preceding wintertime Pacific Decadal Oscillation (PDO), with negative (positive) PDO epochs favouring above‐normal (below‐normal) SCMR. The physical mechanism relating the wintertime PDO to the interdecadal variability of SCMR appears to take place via atmospheric and oceanic teleconnections. The below‐normal SCMR is characterized by a meridionally arranged vortex (MAV) pattern across the East Asia–western North Pacific (WNP) sector, with an anomalous cyclone, an anomalous anticyclone and an anomalous cyclone occurring alternately over the South China Sea (SCS)–WNP, Yangtze Basin and Lake Baikal in the early summer. This may respond to the PDO‐related positive sea surface temperature (SST) anomalies locally over the SCS–WNP and remotely over the tropical eastern Pacific, with the latter forcing anomalous Hadley and Walker circulations. SC is located directly under the divergent moisture environment of anomalous northeasterlies between the anomalous cyclone over the SCS–WNP and the anticyclone over the Yangtze Basin. Again, the below‐normal SCMR is preceded by negative (positive) SST anomalies in the midlatitude North Pacific (tropical eastern Pacific) associated with positive PDO in wintertime. Such an anomalous SST pattern subsequently induces a strengthened and northward‐shifted upper‐tropospheric jet in early summer, leading to significant upper‐tropospheric convergence over SC. The out‐of‐phase relationship between SCMR and wintertime PDO as well as related physical processes are validated by coupled model simulations.
Halloysite‐based dopamine‐imprinted polymer for selective protein capture
Authors: Zhu Xiaohong , Li Hui , Liu Hui , Peng Wei , Zhong Shian , Wang Yan
Published: April 2016

We describe a facile, general, and highly efficient approach to obtain polydopamine‐coated molecularly imprinted polymer based on halloysite nanotubes for bovine serum albumin. The method combined surface molecular imprinting and one‐step immobilized template technique. Hierarchically structured polymer was prepared in physiological conditions adopting dopamine as functional monomer. A thin layer of polydopamine can be coated on the surface of amino‐modified halloysite nanotubes by self‐polymerization, and the thickness of the imprinted shells can be controlled by the mass ratio of matrix and dopamine. The polymer was characterized by Fourier transform infrared spectrometry, transmission electron microscopy, and thermogravimetric analysis. The prepared material showed high binding capacity (45.4 mg/g) and specific recognition behavior toward the template protein. In addition, stability and regeneration analyses indicated that the imprinted polymer exhibited excellent reusability (relative standard deviation < 9% for batch‐to‐batch evaluation). Therefore, the developed polymer is effective for protein recognition and separation.
Developing a Country‐wide Tourist Loyalty Scheme: A Barren Landscape
Authors: Zopiatis Anastasios , Theocharous Antonis L. , Kosmas Petros C. , Webster Craig , Melanthiou Yioula
Published: April 2016

Loyalty programs, popular in today's competitive business environment, have been capturing the attention of the tourism industry since the mid 80's. While many segments of the industry have successfully utilized loyalty programs, the development of a country‐wide loyalty scheme still poses major challenges. Reflecting the findings of an extensive mixed methods research, the paper set out to empirically investigate tourists' willingness to participate in a country‐wide loyalty scheme, define the incentives they expect from such a scheme, and, explore the perceptions of hospitality stakeholders towards this potential development. Findings are of interest to both academic scholars and industry stakeholders. Copyright © 2016 John Wiley & Sons, Ltd.
Spectral problems in Sobolev‐type Banach spaces for strongly elliptic systems in Lipschitz domains
Authors: Agranovich M. S.
Published: April 2016

This paper is devoted to classical spectral boundary value problems for strongly elliptic second‐order systems in bounded Lipschitz domains, in general non‐self‐adjoint, namely, to questions of regularity and completeness of root functions (generalized eigenfunctions), resolvent estimates, and summability of Fourier series with respect to the root functions by the Abel–Lidskii method in Sobolev‐type spaces. These questions are not difficult in the Hilbert spaces of the type , and important results in this case are well‐known, but our aim is to extend the results to Banach spaces with in a neighborhood of (1, 2). We also touch upon some spectral problems on Lipschitz boundaries. Tools from interpolation theory of operators are used, especially the Shneiberg theorem.
Kinetics of Chain Exchange between Diblock Copolymer Micelles
Authors: Prhashanna Ammu , Khan Saif A. , Chen Shing Bor
Published: April 2016

Dissipative particle dynamics simulation is employed to study the chain exchange kinetics between micelles of diblock copolymer in aqueous solution via in silico hybridization method. One focus is placed on the effect of chain flexibility on the dynamic behavior by varying the spring constant in the bead‐spring model. The length ratio of hydrophilic to hydrophobic block is also varied. It is found that chain expulsion/insertion is the dominant mechanism in the chain exchange process. The most interesting finding is the multimodal relaxation behavior for the chain exchange and expulsion when the spring constant is small or the length ratio of hydrophilic to hydrophobic block is large. This phenomenon is due to an increase in size polydispersity of micelles with rising population of small aggregates/micelles, for which the exchange kinetics is faster. Micelles with larger aggregation numbers (>10) are found to follow single exponential relaxation kinetics.

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Doubly‐rooted stem‐and‐cycle ejection chain algorithm for the asymmetric traveling salesman problem
Authors: Rego César , Gamboa Dorabela , Glover Fred
Published: April 2016

Ejection chain methods, which include the classical Lin–Kernighan (LK) procedure and the Stem‐and‐Cycle (S&C) reference structure, have been the source of the currently leading algorithms for large scale symmetric traveling salesman problems (STSP). Although these methods proved highly effective in generating large neighborhoods for symmetric instances, their potential application to the asymmetric setting of the problem (ATSP) introduces new challenges that require special consideration. This article extends our studies on the single‐rooted S&C to examine the more advanced doubly‐rooted (DR) reference structure. The DR structure, which is allied both to metaheuristics and network optimization, allows more complex network‐related (alternating) paths to transition from one tour to another, and offers special advantages for the ATSP. Computational experiments on an extensive testbed exhibits superior performance for the DR neighborhood over its LK counterpart for the ATSP. We additionally show that a straightforward implementation of a DR ejection chain algorithm outperforms the best local search algorithms and obtains solutions comparable to those obtained by the currently most advanced special‐purpose algorithms for the ATSP, while requiring dramatically reduced computation time. © 2016 Wiley Periodicals, Inc. NETWORKS, Vol. 68(1), 23–33 2016
A posteriori error estimates with point sources in fractional sobolev spaces
Authors: Gaspoz F. D. , Morin P. , Veeser A.
Published: April 2016

We consider Poisson's equation with a finite number of weighted Dirac masses as a source term, together with its discretization by means of conforming finite elements. For the error in fractional Sobolev spaces, we propose residual‐type a posteriori estimators with a specifically tailored oscillation and show that, on two‐dimensional polygonal domains, they are reliable and locally efficient. In numerical tests, their use in an adaptive algorithm leads to optimal error decay rates. © 2016 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 33: 1018–1042, 2017
Biopolymeric nanocomposites for potential biomedical applications
Authors: Sionkowska Alina
Published: April 2016

This review reports recent advances in the field of biopolymeric composites and nanocomposites for potential biomedical applications. These materials have attracted both academic and, for several composites, industrial attention because they exhibit properties required in the biomedical field. Herein, the structure, preparation and properties of biopolymeric composite blends are discussed in general, and detailed examples are also drawn from the scientific literature and practical work. In this review the most common natural polymers collagen, chitosan and their composites and nanocomposites with inorganic particles are discussed. © 2016 Society of Chemical Industry
Mid‐infrared thin‐film diamond waveguides combined with tunable quantum cascade lasers for analyzing the secondary structure of proteins
Authors: López‐Lorente Ángela I. , Wang Pei , Sieger Markus , Vargas Catalan Ernesto , Karlsson Mikael , Nikolajeff Fredrik , Österlund Lars , Mizaikoff Boris
Published: April 2016

Diamond has excellent optical properties including broadband transmissivity, low self‐absorption, and a high refractive index, which have prompted its use for optical sensing applications. Thin‐film diamond strip waveguides (DSWGs) combined with tunable quantum cascade lasers (tQCLs) providing an emission wavelength range of 5.78–6.35 μm (1735–1570 cm−1) have been used to obtain mid‐infrared (MIR) spectra of proteins, thereby enabling the analysis of their secondary structure via the amide I band. Three different proteins were analyzed, namely bovine serum albumin (BSA), myoglobin, and γ‐globulin. The secondary structure of BSA and myoglobin has a major contribution of α‐helices, whereas γ‐globulins are rich in β‐sheet structures, which is reflected in the amide I band. A comparison of the spectra obtained via the combination of the tQCL and DSWG with spectra obtained using conventional Fourier transform infrared (FTIR) spectroscopy and a commercial diamond attenuated total reflection (ATR) element has been performed. It is shown that the main features evident in FTIR‐ATR spectra are also obtained using tQCL‐DSWG sensors.
Almost‐spanning universality in random graphs
Authors: Conlon David , Ferber Asaf , Nenadov Rajko , Škorić Nemanja
Published: April 2016

A graph G is said to be ‐universal if it contains every graph on at most n vertices with maximum degree at most Δ. It is known that for any and any natural number Δ there exists such that the random graph G(n, p) is asymptotically almost surely ‐universal for . Bypassing this natural boundary, we show that for the same conclusion holds when . © 2016 Wiley Periodicals, Inc. Random Struct. Alg., 50, 380–393, 2017
Wildlife speed cameras: measuring animal travel speed and day range using camera traps
Authors: Rowcliffe J. Marcus , Jansen Patrick A. , Kays Roland , Kranstauber Bart , Carbone Chris
Published: April 2016

Travel speed (average speed of travel while active) and day range (average speed over the daily activity cycle) are behavioural metrics that influence processes including energy use, foraging success, disease transmission and human‐wildlife interactions, and which can therefore be applied to a range of questions in ecology and conservation. These metrics are usually derived from telemetry or direct observations. Here, we describe and validate an entirely new alternative approach, using camera traps recording passing animals to measure movement paths at very fine scale. Dividing the length of a passage by its duration gives a speed observation, and average travel speed is estimated by fitting size‐biased probability distributions to a sample of speed observations. Day range is then estimated as the product of travel speed and activity level (proportion of time spent active), which can also be estimated from camera‐trap data. We field tested the procedure with data from a survey of terrestrial mammals on Barro Colorado Island, Panama. Travel speeds and day ranges estimated for 12 species scaled positively with body mass, and were higher in faunivores than in herbivores, patterns that are consistent with those obtained using independent estimates derived from tracked individuals. Comparisons of our day range estimates with independent telemetry‐based estimates for three species also showed very similar values in absolute terms. We conclude that these methods are accurate and ready to use for estimating travel speed and day range in wildlife. Key advantages of the methods are that they are non‐invasive, and that measurements are made at very high resolution in time and space, yielding estimates that are comparable across species and studies. Combined with emerging techniques in computer vision, we anticipate that these methods will help to expand the range of species for which we can estimate movement rate in the wild.
Rapid Light‐Triggered Drug Release in Liposomes Containing Small Amounts of Unsaturated and Porphyrin–Phospholipids
Authors: Luo Dandan , Li Nasi , Carter Kevin A. , Lin Cuiyan , Geng Jumin , Shao Shuai , Huang Wei‐Chiao , Qin Yueling , Atilla‐Gokcumen G. Ekin , Lovell Jonathan F.
Published: April 2016

Prompt membrane permeabilization is a requisite for liposomes designed for local stimuli‐induced intravascular release of therapeutic payloads. Incorporation of a small amount (i.e., 5 molar percent) of an unsaturated phospholipid, such as dioleoylphosphatidylcholine (DOPC), accelerates near infrared (NIR) light‐triggered doxorubicin release in porphyrin–phospholipid (PoP) liposomes by an order of magnitude. In physiological conditions in vitro, the loaded drug can be released in a minute under NIR irradiation, while liposomes maintain serum stability otherwise. This enables rapid laser‐induced drug release using remarkably low amounts of PoP (i.e., 0.3 molar percent). Light‐triggered drug release occurs concomitantly with DOPC and cholesterol oxidation, as detected by mass spectrometry. In the presence of an oxygen scavenger or an antioxidant, light‐triggered drug release is inhibited, suggesting that the mechanism is related to singlet oxygen mediated oxidization of unsaturated lipids. Despite the irreversible modification of lipid composition, DOPC‐containing PoP liposome permeabilization is transient. Human pancreatic xenograft growth in mice is significantly delayed with a single chemophototherapy treatment following intravenous administration of 6 mg kg−1 doxorubicin, loaded in liposomes containing small amounts of DOPC and PoP.