bluuebunny/crossref_metadata_2025 huggingface dataset:
Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers
Authors: Zhang Cunzhi , Zhang Shunhong , Wang Qian
Published: July 2016

Currently, the available algorithms for unbiased structure searches are primarily atom-based, where atoms are manipulated as the elementary units and energy is used as the target function without any restrictions on the bonding of atoms. In fact, in many cases such as nanostructure-assembled materials, the structural units are nanoclusters. We report a study of a bonding-restricted structure search method based on the particle swarm optimization (PSO) for finding the stable structures of two-dimensional (2D) materials containing dispersed C2 dimers rather than individual C atoms. The C2 dimer can be considered as a prototype of nanoclusters. Taking Si-C, B-C and Ti-C systems as test cases, our method combined with density functional theory and phonon calculations uncover new ground state geometrical structures for SiC2, Si2C2, BC2, B2C2, TiC2 and Ti2C2 sheets and their low-lying energy allotropes, as well as their electronic structures. Equally important, this method can be applied to other complex systems even containing f elements and other molecular dimers such as S2, N2, B2 and Si2, where the complex orbital orientations require extensive search for finding the optimal orientations to maximize the bonding with the dimers, predicting new 2D materials beyond MXenes (a family of transition metal carbides or nitrides) and dichalcogenide monolayers.
Electrical Detection of the Helical Spin Texture in a p-type Topological Insulator Sb2Te3
Authors: Li C. H. , van ‘t Erve O. M. J. , Li Y. Y. , Li L. , Jonker B. T.
Published: July 2016

The surface states of 3D topological insulators (TIs) exhibit a helical spin texture with spin locked at right angles with momentum. The chirality of this spin texture is expected to invert crossing the Dirac point, a property that has been experimentally observed by optical probes. Here, we directly determine the chirality below the Dirac point by electrically detecting spin-momentum locking in surface states of a p-type TI, Sb2Te3. A current flowing in the Sb2Te3 surface states generates a net spin polarization due to spin-momentum locking, which is electrically detected as a voltage on an Fe/Al2O3 tunnel barrier detector. Measurements of this voltage as a function of current direction and detector magnetization indicate that hole spin-momentum locking follows the right-hand rule, opposite that of electron, providing direct confirmation that the chirality is indeed inverted below Dirac point. The spin signal is linear with current and exhibits a temperature dependence consistent with the semiconducting nature of the TI film and freeze-out of bulk conduction below 100 K. Our results demonstrate that the chirality of the helical spin texture of TI surface states can be determined electrically, an enabling step in the electrical manipulation of spins in next generation TI-based quantum devices.
Reversible thermal unfolding of a yfdX protein with chaperone-like activity
Authors: Saha Paramita , Manna Camelia , Chakrabarti Jaydeb , Ghosh Mahua
Published: July 2016

yfdX proteins are ubiquitously present in a large number of virulent bacteria. A member of this family of protein in E. coli is known to be up-regulated by the multidrug response regulator. Their abundance in such bacteria suggests some important yet unidentified functional role of this protein. Here, we study the thermal response and stability of yfdX protein STY3178 from Salmonella Typhi using circular dichroism, steady state fluorescence, dynamic light scattering and nuclear magnetic resonance experiments. We observe the protein to be stable up to a temperature of 45 °C. It folds back to the native conformation from unfolded state at temperature as high as 80 °C. The kinetic measurements of unfolding and refolding show Arrhenius behavior where the refolding involves less activation energy barrier than that of unfolding. We propose a homology model to understand the stability of the protein. Our molecular dynamic simulation studies on this model structure at high temperature show that the structure of this protein is quite stable. Finally, we report a possible functional role of this protein as a chaperone, capable of preventing DTT induced aggregation of insulin. Our studies will have broader implication in understanding the role of yfdX proteins in bacterial function and virulence.
Impact of ABCB1 1236C > T-2677G > T-3435C > T polymorphisms on the anti-proliferative activity of imatinib, nilotinib, dasatinib and ponatinib
Authors: Dessilly Géraldine , Panin Nadtha , Elens Laure , Haufroid Vincent , Demoulin Jean-Baptiste
Published: July 2016

Overexpression of ABCB1 (also called P-glycoprotein) confers resistance to multiple anticancer drugs, including tyrosine kinase inhibitors (TKIs). Several ABCB1 single nucleotide polymorphisms affect the transporter activity. The most common ABCB1 variants are 1236C > T, 2677G > T, 3435C > T and have been associated with clinical response to imatinib in chronic myelogenous leukaemia (CML) in some studies. We evaluated the impact of these polymorphisms on the anti-proliferative effect and the intracellular accumulation of TKIs (imatinib, nilotinib, dasatinib and ponatinib) in transfected HEK293 and K562 cells. ABCB1 overexpression increased the resistance of cells to doxorubicin, vinblastine and TKIs. Imatinib anti-proliferative effect and accumulation were decreased to a larger extent in cells expressing the ABCB1 wild-type protein compared with the 1236T-2677T-3435T variant relatively to control cells. By contrast, ABCB1 polymorphisms influenced the activity of nilotinib, dasatinib and ponatinib to a much lesser extent. In conclusion, our data suggest that wild-type ABCB1 exports imatinib more efficiently than the 1236T-2677T-3435T variant protein, providing a molecular basis for the reported association between ABCB1 polymorphisms and the response to imatinib in CML. Our results also point to a weaker impact of ABCB1 polymorphisms on the activity of nilotinib, dasatinib and ponatinib.
The pathogenesis of multifocal osteonecrosis
Authors: Sun Wei , Shi Zhencai , Gao Fuqiang , Wang Bailiang , Li Zirong
Published: July 2016

Our objective was to study the incidence, etiology and diagnosis of multifocal osteonecrosis (MFON) and its treatment options to facilitate an earlier diagnosis and to optimize treatment. A radiological investigation was performed in osteonecrosis patients with a high risk of MFON for a more accurate diagnosis between January 2010 and June 2015. For patients with osteonecrosis of both the hip and knee joints or for patients with a history of corticosteroid use or alcohol abuse who had osteonecrosis of one or more joints in the shoulder, ankle, wrist or elbow, magnetic resonance imaging (MRI) was also performed on other joints, regardless of whether these joints were symptomatic. Furthermore, we performed a radiological screening of 102 patients who had a negative diagnosis of MFON but were at a high risk; among them, another 31 MFON cases were successfully identified (30.4%). Thus, the incidence of MFON during the study period increased from 3.1% to 5.2%. Patients diagnosed with osteonecrosis and who are at a high risk of MFON should have their other joints radiologically examined when necessary. This will reduce missed diagnosis of MFON and facilitate an earlier diagnosis and treatment to achieve an optimal outcome.
Physical activity in young children and their parents–An Early STOPP Sweden–China comparison study
Authors: Johansson Elin , Mei Hong , Xiu Lijuan , Svensson Viktoria , Xiong Yueling , Marcus Claude , Zhang Jianduan , Hagströmer Maria
Published: July 2016

Understanding about socio-cultural differences in physical activity in children with high and low risk for obesity can help tailor intervention programs in different settings. This study aimed to compare objectively measured physical activity in two-year-olds and their parents, living in Stockholm, Sweden, and Wuhan, China. Data from Early STOPP was used. Children and parents wore an accelerometer in connection with the child’s second birthday. Weekly and hourly patterns were examined. Correlation between child and parental physical activity was assessed. Data on 146 Swedish and 79 Chinese children and their parents was available. Children, mothers and fathers in Stockholm were significantly more active than their counterparts in Wuhan (children; 2989 (SD 702) vs. 1997 (SD 899) counts per minute (CPM), mothers 2625 (SD 752) vs. 2042 (SD 821) CPM; fathers 2233 (SD 749) vs. 1588 (SD 754) CPM). Activity levels were similar over a week for children and parents within both countries. No parental-child correlations, except for a paternal-son correlation in Stockholm, were found. Children, mothers and fathers in Stockholm are more active compared with their counterparts in Wuhan. Interventions to increase physical activity needs to take cultural aspects into account, also when targeting very young children.
Alexandrite-like effect in purple flowers analyzed with newly devised round RGB diagram
Authors: Kasajima Ichiro
Published: July 2016

The gemstone alexandrite is known for its feature to change color depending on the spectral quality of the incident light. Thus, the stone looks green when illuminated by white LED light but looks red when illuminated by incandescent light. This effect (alexandrite effect) is caused by a special relationship between the spectral quality of the incident light and the absorbance spectrum of the stone. Here we report an alexandrite-like effect in the petals of torenia and cyclamen flowers. These flowers are purple in sunlight but magenta (reddish) in incandescent light and violet (bluish purple) in white LED light. The m-n, triangle and round diagrams are devised to calculate the colors of visible light spectra, based on the RGB color-matching function. Using these calculations, the alexandrite-like effect in purple flowers was successfully analyzed in terms of the interaction between the incident light spectrum and the absorbance spectrum of their purple anthocyanin. This analysis allows both logical and intuitive understanding of the colors exhibited by any object showing alexandrite–like properties.
Development of a synthetic gene network to modulate gene expression by mechanical forces
Authors: Kis Zoltán , Rodin Tania , Zafar Asma , Lai Zhangxing , Freke Grace , Fleck Oliver , Del Rio Hernandez Armando , Towhidi Leila , Pedrigi Ryan M. , Homma Takayuki , Krams Rob
Published: July 2016

The majority of (mammalian) cells in our body are sensitive to mechanical forces, but little work has been done to develop assays to monitor mechanosensor activity. Furthermore, it is currently impossible to use mechanosensor activity to drive gene expression. To address these needs, we developed the first mammalian mechanosensitive synthetic gene network to monitor endothelial cell shear stress levels and directly modulate expression of an atheroprotective transcription factor by shear stress. The technique is highly modular, easily scalable and allows graded control of gene expression by mechanical stimuli in hard-to-transfect mammalian cells. We call this new approach mechanosyngenetics. To insert the gene network into a high proportion of cells, a hybrid transfection procedure was developed that involves electroporation, plasmids replication in mammalian cells, mammalian antibiotic selection, a second electroporation and gene network activation. This procedure takes 1 week and yielded over 60% of cells with a functional gene network. To test gene network functionality, we developed a flow setup that exposes cells to linearly increasing shear stress along the length of the flow channel floor. Activation of the gene network varied logarithmically as a function of shear stress magnitude.
An approach towards a perfect thermal diffuser
Authors: Vemuri Krishna P. , Bandaru Prabhakar R.
Published: July 2016

A method for the most efficient removal of heat, through an anisotropic composite, is proposed. It is shown that a rational placement of constituent materials, in the radial and the azimuthal directions, at a given point in the composite yields a uniform temperature distribution in spherical diffusers. Such arrangement is accompanied by a very significant reduction of the source temperature, in principle, to infinitesimally above the ambient temperature and forms the basis for the design of a perfect thermal diffuser with maximal heat dissipation. Orders of magnitude enhanced performance, compared to that obtained through the use of a diffuser constituted from a single material with isotropic thermal conductivity has been observed and the analytical principles underlying the design were validated through extensive computational simulations.
The biofilm inhibitor Carolacton inhibits planktonic growth of virulent pneumococci via a conserved target
Authors: Donner Jannik , Reck Michael , Bergmann Simone , Kirschning Andreas , Müller Rolf , Wagner-Döbler Irene
Published: July 2016

New antibacterial compounds, preferentially exploiting novel cellular targets, are urgently needed to fight the increasing resistance of pathogens against conventional antibiotics. Here we demonstrate that Carolacton, a myxobacterial secondary metabolite previously shown to damage Streptococcus mutans biofilms, inhibits planktonic growth of Streptococcus pneumoniae TIGR4 and multidrug-resistant clinical isolates of serotype 19A at nanomolar concentrations. A Carolacton diastereomer is inactive in both streptococci, indicating a highly specific interaction with a conserved cellular target. S. mutans requires the eukaryotic-like serine/threonine protein kinase PknB and the cysteine metabolism regulator CysR for susceptibility to Carolacton, whereas their homologues are not needed in S. pneumoniae, suggesting a specific function for S. mutans biofilms only. A bactericidal effect of Carolacton was observed for S. pneumoniae TIGR4, with a reduction of cell numbers by 3 log units. The clinical pneumonia isolate Sp49 showed immediate growth arrest and cell lysis, suggesting a bacteriolytic effect of Carolacton. Carolacton treatment caused a reduction in membrane potential, but not membrane integrity, and transcriptome analysis revealed compensatory reactions of the cell. Our data show that Carolacton might have potential for treating pneumococcal infections.
Structural Characterization of H1N1 Nucleoprotein-Nucleozin Binding Sites
Authors: Pang Bo , Cheung Nam Nam , Zhang Weizhe , Dai Jun , Kao Richard Y. , Zhang Hongmin , Hao Quan
Published: July 2016

Influenza viruses are among the most common pathogens that threaten the health of humans and animals worldwide. Various anti-viral therapeutic agents are currently used for treatment and prophylaxis of influenza virus, but the targets of these drugs are easily mutated and result in resistance. Therefore, medications that have broad spectrum coverage are urgently needed to combat with the disease. Since nucleoprotein is regarded as a druggable target due to its conserved sequence and important functions during influenza virus life cycle, numerous studies are focused on this protein in attempts to develop broad-spectrum anti-influenza therapeutics. Recently, a novel small molecule compound, nucleozin, was found to induce large aggregates of nucleoprotein, which in turn caused cessation of virus replication. However, the aggregation-inducing mechanism of nucleozin has not been unveiled. Here we report the crystal structure of nucleoprotein-nucleozin complex at 3 Å resolution, which shows the binding sites of nucleozin at nucleoprotein for the first time. The complex structure reveals how nucleoprotein and nucleozin interact with each other and hence result in nucleoprotein aggregates. The structural information is envisaged to help accelerate the development of anti-influenza therapeutic agents.
Genetic and epigenetic methylation defects and implication of the ERMN gene in autism spectrum disorders
Authors: Homs A , Codina-Solà M , Rodríguez-Santiago B , Villanueva C M , Monk D , Cuscó I , Pérez-Jurado L A
Published: July 2016

Autism spectrum disorders (ASD) are highly heritable and genetically complex conditions. Although highly penetrant mutations in multiple genes have been identified, they account for the etiology of <1/3 of cases. There is also strong evidence for environmental contribution to ASD, which can be mediated by still poorly explored epigenetic modifications. We searched for methylation changes on blood DNA of 53 male ASD patients and 757 healthy controls using a methylomic array (450K Illumina), correlated the variants with transcriptional alterations in blood RNAseq data, and performed a case–control association study of the relevant findings in a larger cohort (394 cases and 500 controls). We found 700 differentially methylated CpGs, most of them hypomethylated in the ASD group (83.9%), with cis-acting expression changes at 7.6% of locations. Relevant findings included: (1) hypomethylation caused by rare genetic variants (meSNVs) at six loci (ERMN, USP24, METTL21C, PDE10A, STX16 and DBT) significantly associated with ASD (q-value <0.05); and (2) clustered epimutations associated to transcriptional changes in single-ASD patients (n=4). All meSNVs and clustered epimutations were inherited from unaffected parents. Resequencing of the top candidate genes also revealed a significant load of deleterious mutations affecting ERMN in ASD compared with controls. Our data indicate that inherited methylation alterations detectable in blood DNA, due to either genetic or epigenetic defects, can affect gene expression and contribute to ASD susceptibility most likely in an additive manner, and implicate ERMN as a novel ASD gene.
Multiple gas-phase conformations of proline-containing peptides: is it always cis/trans isomerization?
Authors: Lietz Christopher B. , Chen Zhengwei , Yun Son Chang , Pang Xueqin , Cui Qiang , Li Lingjun
Published: July 2016

Ion mobility-mass spectrometry (IM-MS) is often employed to look at the secondary, tertiary, and quaternary structures of naked peptides and proteins in the gas-phase.
Where is it and how much? Mapping and quantifying elements in single cells
Authors: Malucelli Emil , Fratini Michela , Notargiacomo Andrea , Gianoncelli Alessandra , Merolle Lucia , Sargenti Azzurra , Cappadone Concettina , Farruggia Giovanna , Lagomarsino Stefano , Iotti Stefano
Published: July 2016

The biological function of a chemical element in cells not only requires the determination of its intracellular quantity, but also the spatial distribution of its concentration.
THE DISCOVERY OF SERS: an idiosyncratic account from a vibrational spectroscopist
Authors: Hendra Patrick
Published: July 2016

Patrick Hendra looks back at the people and experiments that led to the discovery of SERS.
Correction: Enhanced luminol–O2 chemiluminescence reaction by CuO nanoparticles as oxidase mimics and its application for determination of ceftazidime
Authors: Iranifam Mortaza , Imani-Nabiyyi Amin , Khataee Alireza , Kalantari Jalil
Published: July 2016

Correction for ‘Enhanced luminol–O2 chemiluminescence reaction by CuO nanoparticles as oxidase mimics and its application for determination of ceftazidime’ by Mortaza Iranifam et al., Anal. Methods, 2016, 8, 3816–3823.
Molecular stacking dependent phosphorescence–fluorescence dual emission in a single luminophore for self-recoverable mechanoconversion of multicolor luminescence
Authors: Wu Hongwei , Hang Cheng , Li Xin , Yin Liyuan , Zhu Mingjie , Zhang Jian , Zhou Yunyun , Ågren Hans , Zhang Qing , Zhu Liangliang
Published: July 2016

Unique molecular self-assemblies were applied to the design of new materials that can achieve phosphorescence/fluorescence dual emission characteristics.
Lewis acid catalysis: catalytic hydroboration of alkynes initiated by Piers' borane
Authors: Fleige Mirco , Möbus Juri , vom Stein Thorsten , Glorius Frank , Stephan Douglas W.
Published: July 2016

Terminal and internal alkynes are efficiently hydroborated to (E)-alkenyl pinacol boronic esters with excellent yields and selectivities using Piers' borane, (HB(C6F5)2) as a pre-catalyst for the dissymmetrically gem-diborylated catalyst of the form RCH2CR′(Bpin)(B(C6F5)2).
Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide
Authors: Class Caleb A. , Liu Mengjie , Vandeputte Aäron G. , Green William H.
Published: July 2016

The automated Reaction Mechanism Generator (RMG), using rate parameters derived from ab initio CCSD(T) calculations, is used to build reaction networks for the thermal decomposition of di-tert-butyl sulfide.
An unusual H2 sorption mechanism in PCN-14: insights from molecular simulation
Authors: Pham Tony , Forrest Katherine A. , Space Brian
Published: July 2016

Molecular simulations of H2 sorption in the metal–organic framework PCN-14 revealed an unusual sorption mechanism in the material with an intriguing primary binding site.
Electronegativity and redox reactions
Authors: Miranda-Quintana Ramón Alain , Martínez González Marco , Ayers Paul W.
Published: July 2016

Using the maximum hardness principle, we show that the oxidation potential of a molecule increases as its electronegativity increases and also increases as its electronegativity in its oxidized state increases.
A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations
Authors: Kojić Marko , Petković Milena , Etinski Mihajlo
Published: July 2016

Coupled cluster based calculations on the ground and excited states of avobenzone provide mechanistic understanding of formation of transient tautomers upon photoexcitation of the chelated enol form.
Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91
Authors: Jiang Bin , Guo Hua
Published: July 2016

Approximated nine dimensional quantum dynamics on a new potential energy surface for water dissociation on Ni(111) computed using the RPBE functional.
Electronic structure dynamics in a low bandgap polymer studied by time-resolved photoelectron spectroscopy
Authors: Cappel Ute B. , Plogmaker Stefan , Terschlüsen Joachim A. , Leitner Torsten , Johansson Erik M. J. , Edvinsson Tomas , Sandell Anders , Karis Olof , Siegbahn Hans , Svensson Svante , Mårtensson Nils , Rensmo Håkan , Söderström Johan
Published: July 2016

The excited electronic structure of PCPDTBT was measured by combining a high harmonic generation source and a time-of-flight spectrometer.
Photoinduced long-lived charge transfer excited states in AT-DNA strands
Authors: Martinez-Fernandez Lara , Zhang Yuyuan , de La Harpe Kimberly , Beckstead Ashley A. , Kohler Bern , Improta Roberto
Published: July 2016

The IR spectrum of a charge transfer (CT) excited electronic state in DNA has been computed for the first time, enabling assignment of the long-lived component of the transient IR spectrum of a d(AT)9 single strand to an A → T CT state.
Retraction: Atomic-scale simulation to study the dynamical properties and local structure of Cu–Zr and Ni–Zr metallic glass-forming alloys
Authors: Yang M. H. , Li Y. , Li J. H. , Liu B. X.
Published: July 2016

Retraction of ‘Atomic-scale simulation to study the dynamical properties and local structure of Cu–Zr and Ni–Zr metallic glass-forming alloys’ by M. H. Yang et al., Phys. Chem. Chem. Phys., 2016, 18, 7169–7183.
Ferromagnetic coupling mediated by Co⋯π non-covalent contacts in a pentacoordinate Co(ii) compound showing field-induced slow relaxation of magnetization
Authors: Nemec I. , Herchel R. , Trávníček Z.
Published: July 2016

A mononuclear pentacoordinate Co(ii) complex exhibits weak ferromagnetic interactions through a Co⋯π superexchange pathway.
A dinuclear [{(p-cym)RuIICl}2(μ-bpytz˙−)]+ complex bridged by a radical anion: synthesis, spectroelectrochemical, EPR and theoretical investigation (bpytz = 3,6-bis(3,5-dimethylpyrazolyl)1,2,4,5-tetrazine; p-cym = p-cymene)
Authors: Tripathy Suman Kumar , van der Meer Margarethe , Sahoo Anupam , Laha Paltan , Dehury Niranjan , Plebst Sebastian , Sarkar Biprajit , Samanta Kousik , Patra Srikanta
Published: July 2016

p-Cymene as an ancillary ligand favours the stabilisation of a tetrazine radical bridged in a dinuclear [{(p-cym)RuII}2(μ-bpytz˙−)]+ complex.
Ruthenium bistridentate complexes with non-symmetrical hexahydro-pyrimidopyrimidine ligands: a structural and theoretical investigation of their optical and electrochemical properties
Authors: Laramée-Milette Baptiste , Hanan Garry S.
Published: July 2016

The optical and electronic properties of six Ru complexes with non-symmetrical tridentate ligands have been investigated and, as corroborated by electrochemical data, the presence of the hpp ligand strongly affects the oxidation potential of the metal ion.
Quantifying the value of CCS for the future electricity system
Authors: Heuberger Clara F. , Staffell Iain , Shah Nilay , Mac Dowell Niall
Published: July 2016

Many studies have quantified the cost of Carbon Capture and Storage (CCS) power plants, but relatively few discuss or appreciate the unique value this technology provides to the electricity system.
Natural selection in the colloid world: active chiral spirals
Authors: Zhang Jie , Granick Steve
Published: July 2016

We present a model system in which to study natural selection in the colloid world. In the assembly of active Janus particles into rotating pinwheels when mixed with trace amounts of homogeneous colloids in the presence of an AC electric field, broken symmetry in the rotation direction produces spiral, chiral shapes. Locked into a central rotation point by the centre particle, the spiral arms are found to trail rotation of the overall cluster. To achieve a steady state, the spiral arms undergo an evolutionary process to coordinate their motion. Because all the particles as segments of the pinwheel arms are self-propelled, asymmetric arm lengths are tolerated. Reconfiguration of these structures can happen in various ways and various mechanisms of this directed structural change are analyzed in detail. We introduce the concept of VIP (very important particles) to express that sustainability of active structures is most sensitive to only a few particles at strategic locations in the moving self-assembled structures.
Determination of free methionine in human blood plasma by species-specific isotope dilution HPLC-ICP-MS using34S-labelled methionine
Authors: Galilea San Blas Oscar , Moreno Sanz F. , Herrero Espílez P. , Prieto García Belen , Álvarez Menéndez Francisco V. , Marchante-Gayón Juan Manuel , García Alonso José Ignacio
Published: July 2016

Determination of free methionine in human blood plasma by HPLC-ICP-MS using34S-labelled methionine as species-specific spike.
Cell stretching devices as research tools: engineering and biological considerations
Authors: Kamble Harshad , Barton Matthew J. , Jun Myeongjun , Park Sungsu , Nguyen Nam-Trung
Published: July 2016

We review the different platforms for growing cells under the mechanical stimulus of stretching.
A novel approach for the synthesis of imidazo and triazolopyridines from dithioesters
Authors: Ramesha Ajjahalli B. , Sandhya Nagarakere C. , Pavan Kumar Chottanahalli S. , Hiremath Mahanthawamy , Mantelingu Kempegowda , Rangappa Kanchugarakoppal S.
Published: July 2016

Various imidazo- and triazolo-pyridines were synthesised by the intramolecular cyclization of pyridine 2-methylamine and dithioesters under mild conditions.
A BODIPY sensor for water based on a photo-induced electron transfer method with fluorescence enhancement and attenuation systems
Authors: Ooyama Yousuke , Hato Marin , Enoki Toshiaki , Aoyama Satoshi , Furue Kensuke , Tsunoji Nao , Ohshita Joji
Published: July 2016

BODIPYMH-1can act as a fluorescent sensor for trace amounts of water based on the PET (photo-induced electron transfer) method with both fluorescence enhancement and attenuation systems.
A highly selective colorimetric chemosensor for cyanide and sulfide in aqueous solution: experimental and theoretical studies
Authors: Kim Soo Min , Kang Minjae , Choi Isaac , Lee Jae Jun , Kim Cheal
Published: July 2016

A selective chemosensor was developed for the colorimetric detection of CN− and S2− in aqueous solution.
Development of a novel antibody–tetrazine conjugate for bioorthogonal pretargeting
Authors: Maggi Agnese , Ruivo Eduardo , Fissers Jens , Vangestel Christel , Chatterjee Sneha , Joossens Jurgen , Sobott Frank , Staelens Steven , Stroobants Sigrid , Van Der Veken Pieter , wyffels Leonie , Augustyns Koen
Published: July 2016

A novel antibody–tetrazine conjugate was utilized for live-cell imaging together with TCO probes. SKOV-3 cells were selectively labelled.
Cs2CO3-promoted polycondensation of CO2 with diols and dihalides for the synthesis of miscellaneous polycarbonates
Authors: Chen Zuliang , Hadjichristidis Nikos , Feng Xiaoshuang , Gnanou Yves
Published: July 2016

A one-pot protocol for the direct synthesis of polycarbonates through polycondensation of diols, dihalides and CO2 in the presence of Cs2CO3 is described.
Intramolecular cross dehydrogenative coupling of 4-substituted coumarins: rapid and efficient access to coumestans and indole[3,2-c]coumarins
Authors: Cheng Chao , Chen Wen-Wen , Xu Bin , Xu Ming-Hua
Published: July 2016

A palladium-catalyzed highly efficient and atom-economical intramolecular cross dehydrogenative coupling (CDC) reaction to access fused polyheterocycles containing a coumarin nucleus has been developed.
In-syringe low-density ionic liquid dispersive liquid–liquid microextraction for the fast determination of pyrethroid insecticides in environmental water samples by HPLC-DAD
Authors: Hu Lu , Wang Xuan , Qian Heng , Wang Huazi , Lu Runhua , Zhang Sanbing , Zhou Wenfeng , Gao Haixiang
Published: July 2016

In-syringe low-density ionic liquid dispersive liquid–liquid microextraction.
Design, synthesis and “in vitro” anti-leukemic evaluation of ferulic acid analogues as BCR-Abl inhibitors
Authors: Rajendran Narendran , Subramaniam Shankar , Charan Raja Mamilla R. , Venkata Subbarao Himesh Makala , Raghunandan Subhashree , Venkatasubramanian Ulaganathan , Pemaiah Brindha , Mahapatra Santanu Kar , Sivasubramanian Aravind
Published: July 2016

A series of ferulic acid derivatives was synthesized and evaluated for anti-proliferative activity against K562, U937 and Hep G2 cells. The compounds were further tested for BCR-Abl kinase inhibition.
Wormlike micelle templated synthesis of mono- and bi-metallic nanochain networks with adjustable structure and constituents
Authors: Gao Xinpei , Lu Fei , Yang Wenjiang , Shang Fengkang , Zheng Liqiang
Published: July 2016

A wormlike micelle templated attachment growth approach for the preparation of mono- and bi-metallic nanochain networks with adjustable structures and constituents is reported.
Controllable synthesis of graphene oxide–silver (gold) nanocomposites and their size-dependencies
Authors: Fu Xiaoqi , Kuang Pengpeng , Wang Shuang , Zhang Guolin , Yin Hengbo
Published: July 2016

The Raman scattering properties and catalytic activities of as-synthesized GO–metal composites were correlated with the size of metallic nanoparticles and exhibited size-dependent behavior.
Nb2O5 nanoparticles encapsulated in ordered mesoporous carbon matrix as advanced anode materials for Li ion capacitors
Authors: Wang Jingjie , Li Hongsen , Shen Laifa , Dong Shengyang , Zhang Xiaogang
Published: July 2016

A high performance Li ion capacitor was constructed with Nb2O5/CMK-3 as anode and activated carbon as cathode, which demonstrated high energy density and power density benefit from the combination of the merits of batteries and supercapacitors.
A visible-light responsive zirconium metal–organic framework for living photopolymerization of methacrylates
Authors: Xing Hongzhu , Chen Dashu , Li Xingyu , Liu Yue , Wang Chungang , Su Zhongmin
Published: July 2016

Visible-light-induced living radical polymerization of methacrylates by using robust zirconium metal–organic frameworks.
Microscopic modeling of critical pressure of permeation in oily waste water treatment via membrane filtration
Authors: Monfared Maryam Abbasi , Kasiri Norollah , Mohammadi Toraj
Published: July 2016

Membrane pore blockage is a great concern during membrane processes in oily water treatment.
Shedding light on the soft and efficient free radical induced reduction of graphene oxide: hidden mechanisms and energetics
Authors: Kahnt A. , Flyunt R. , Naumov S. , Knolle W. , Eigler S. , Hermann R. , Abel B.
Published: July 2016

Reduction of graphene oxide in aqueous dispersions by strongly reducing free radicals has been found to be a very powerful approach – functional groups are removed softly but efficiently, and non-volatile impurities as well as defects are avoided.
Highly efficient dye-sensitized solar cell performance from template derived high surface area mesoporous TiO2 nanospheres
Authors: Archana J. , Harish S. , Sabarinathan M. , Navaneethan M. , Ponnusamy S. , Muthamizhchelvan C. , Shimomura M. , Ikeda H. , Aswal D. K. , Hayakawa Y.
Published: July 2016

High surface area mesoporous anatase TiO2 spheres are synthesized using ethylene glycol as a template by a solvothermal method.
Magnetic organic–inorganic nanocomposite with ultrathin imprinted polymers via an in situ surface-initiated approach for specific separation of chloramphenicol
Authors: He Jinsong , Zou Tianbian , Chen Xiang , Dai Jiangdong , Xie Atian , Zhou Zhiping , Yan Yongsheng
Published: July 2016

An approach for preparing novel magnetic organic–inorganic nanocomposites with ultrathin imprinted polymers was reported, via an in situ surface-initiated grafting technique from magnetic halloysite nanotubes (MHNTs).
Dynamic propeller conformation for the unprecedentedly high degree of chiral amplification of supramolecular helices
Authors: Kim Taehoon , Mori Tadashi , Aida Takuzo , Miyajima Daigo
Published: July 2016

Unprecedentedly high degree of chiral amplification using dynamic propeller conformation of triphenylamine.
N-Doped graphene-supported Co@CoO core–shell nanoparticles as high-performance bifunctional electrocatalysts for overall water splitting
Authors: Zhang Shen , Yu Xianbo , Yan Feng , Li Chunyan , Zhang Xitian , Chen Yujin
Published: July 2016

N-Doped graphene supported Co@CoO core–shell nanoparticles as highly active and stable bifunctional catalysts for overall water splitting are favorably comparable to the performance of Pt and IrO2.
Design of interfaces in efficient Ln2NiO4+δ(Ln = La, Pr) cathodes for SOFC applications
Authors: Sharma R. K. , Burriel M. , Dessemond L. , Bassat J. M. , Djurado E.
Published: July 2016

Triple layered Ln2NiO4+δ(Ln = La, Pr) cathodes, based on CGO–LnNO composite sub-layers, lead to excellent electrical properties.
Pt–Ni octahedral nanocrystals as a class of highly active electrocatalysts toward the hydrogen evolution reaction in an alkaline electrolyte
Authors: Kavian Reza , Choi Sang-Il , Park Jinho , Liu Tianyuan , Peng Hsin-Chieh , Lu Ning , Wang Jinguo , Kim Moon J. , Xia Younan , Lee Seung Woo
Published: July 2016

Pt–Ni octahedral nanocrystals with Ni(OH)2 on their surfaces were synthesised and shown to be a promising catalyst for the hydrogen evolution reaction in alkaline solution.
Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
Authors: Deng Zeyu , Wei Fengxia , Sun Shijing , Kieslich Gregor , Cheetham Anthony K. , Bristowe Paul D.
Published: July 2016

Density functional theory screening of the hybrid double perovskites (MA)2BIBiX6 (BI = K, Cu, Ag, Tl; X = Cl, Br, I) was performed and (MA)2TlBiBr6, isoelectronic with MAPbBr3, was synthesised and found to have a band gap of ∼2.0 eV.
Novel hierarchical NiO nanoflowers exhibiting intrinsic superoxide dismutase-like activity
Authors: Mu Jianshuai , Zhao Xin , Li Jie , Yang En-Cui , Zhao Xiao-Jun
Published: July 2016

Novel hierarchical NiO nanoflowers assembled by ultrathin nanoflakes were found to exhibit intrinsic superoxide dismutase-like activity for the first time.
Tunable electronic structure and enhanced optical properties in quasi-metallic hydrogenated/fluorinated SiC heterobilayer
Authors: Chen Xianping , Jiang Junke , Liang Qiuhua , Meng Ruishen , Tan Chunjian , Yang Qun , Zhang Shengli , Zeng Haibo
Published: July 2016

The electronic and optical properties of a hydrogenated/fluorinated SiC heterobilayer were systematically investigated by using density functional theory calculations.
Dysregulation of intracellular trafficking and endosomal sorting in Alzheimer's disease: controversies and unanswered questions
Authors: Toh Wei Hong , Gleeson Paul A.
Published: July 2016

Alzheimer's disease (AD) is characterized by the accumulation of amyloid plaques in the brain consisting of an aggregated form of amyloid β-peptide (Aβ) derived from sequential amyloidogenic processing of the amyloid precursor protein (APP) by membrane-bound proteases β-site APP-cleaving enzyme 1 (BACE1) and γ-secretase. The initial processing of APP by BACE1 is re-gulated by intracellular sorting events of the enzyme, which is a prime target for therapeutic intervention. GWAS (genome-wide sequencing studies) have identified several AD-susceptibility genes that are associated with the regulation of membrane trafficking, and substantial evidence now indicates that AD is likely to arise from defective membrane trafficking in either or both of the secretory and endocytic pathways. Considerable progress has been made in defining the intracellular trafficking pathways of BACE1 and APP and the sorting signals of these membrane proteins that define their itineraries. In this review we highlight recent advances in understanding the regulation of the intracellular sorting of BACE1 and APP, discuss how dysregulation of these trafficking events may lead to enhanced generation of the neurotoxic Aβ products in AD and highlight the unresolved questions in the field.
Structural and biophysical analysis of nuclease protein antibiotics
Authors: Klein Alexander , Wojdyla Justyna Aleksandra , Joshi Amar , Josts Inokentijs , McCaughey Laura C. , Housden Nicholas G. , Kaminska Renata , Byron Olwyn , Walker Daniel , Kleanthous Colin
Published: July 2016

Protein antibiotics (bacteriocins) are a large and diverse family of multidomain toxins that kill specific Gram-negative bacteria during intraspecies competition for resources. Our understanding of the mechanism of import of such potent toxins has increased significantly in recent years, especially with the reporting of several structures of bacteriocin domains. Less well understood is the structural biochemistry of intact bacteriocins and how these compare across bacterial species. Here, we focus on endonuclease (DNase) bacteriocins that target the genomes of Escherichia coli and Pseudomonas aeruginosa, known as E-type colicins and S-type pyocins, respectively, bound to their specific immunity (Im) proteins. First, we report the 3.2 Å structure of the DNase colicin ColE9 in complex with its ultra-high affinity Im protein, Im9. In contrast with Im3, which when bound to the ribonuclease domain of the homologous colicin ColE3 makes contact with the translocation (T) domain of the toxin, we find that Im9 makes no such contact and only interactions with the ColE9 cytotoxic domain are observed. Second, we report small-angle X-ray scattering data for two S-type DNase pyocins, S2 and AP41, into which are fitted recently determined X-ray structures for isolated domains. We find that DNase pyocins and colicins are both highly elongated molecules, even though the order of their constituent domains differs. We discuss the implications of these architectural similarities and differences in the context of the translocation mechanism of protein antibiotics through the cell envelope of Gram-negative bacteria.
Communication Abilities Following Right Hemisphere Damage: Prevalence, Evaluation, and Profiles
Authors: Ferré Perrine , Joanette Yves
Published: July 2016

It is now consensually accepted that the contribution of both hemispheres is required to reach a functional level of communication. The unilateralized view of language function, introduced more than a century ago, has since been complemented by clinical experience as well as neuro-imaging observations. Studies based on healthy and right-brain-damaged individuals assert the necessity to better describe, assess, and care for this broad population. Indeed, various neurological conditions, including stroke, traumatic brain injury (TBI), or neurodegenerative disease, can affect the right hemisphere (RH) and lead to distinct communication disorders. In the past 30 years, knowledge about communication assessment and, more recently, therapy designed for right-brain-damaged adults has drastically evolved. This manuscript aims at presenting the theoretical and clinical background that established the current expertise to support accurate assessment of communication following right brain damage. It is believed that a better understanding of the various profiles of impairments following a RH infract will allow speech-language pathologists (SLPs) to develop the clinical awareness necessary for appropriately taking care of these individuals.
Stub‐loaded‐based bandpass filters with dynamically‐controlled in‐band notches
Authors: Psychogiou D. , Gómez‐García R. , Peroulis D.
Published: July 2016

The RF design of stub‐loaded‐based wide‐band bandpass filters (BPFs) with multiple tunable rejection bands in their transmission range is presented. The proposed concept exploits the replacement of the short‐circuited resonant stubs of the stub‐loaded‐based BPF with multi‐band bandstop (BS) sections. Each multi‐frequency BS section is formed by several in‐parallel‐cascaded 90°‐long stubs that are terminated by frequency‐agile resonators so that each of them results in an independently‐controlled transmission zero. In this manner, a plurality of high‐order reflective‐type rejection bands can be created and arbitrarily controlled. Further operational characteristics include: (i) scalability to any number of rejection bands and degree of selectivity, (ii) independent tuning of each notch without any influence on the remaining ones, and (iii) spectral‐merging of multiple stopbands to increase their bandwidth (BW) and enable controllability of the number of active notches in the passband. The aforementioned principles are experimentally validated through a prototype that exhibits a wide‐band (fractional BW: 68%), low‐loss (<0.7 dB) passband at 1000 MHz and two high‐attenuation (>60 dB) notches that can be independently tuned within the 870–1150 MHz range.
Fluorescent polymeric optical fibre illuminator
Authors: Miluski P. , Dorosz D. , Kochanowicz M. , Żmojda J.
Published: July 2016

Compact fluorescent optical fibre illuminator is presented. The fabrication and characterisation of polymethyl methacrylate fibre with fluorescent tip are presented. The luminescent properties of Perylene (Per) and Rhodamine 6G (Rh 6G) of co‐doped polymeric fibre were used for 405 nm laser diode radiation conversion inside the polymeric fibre. The spectrum shape and chromaticity coordinates show possibility of application as white light (ca. 3350 K) illuminator. The intensity characteristics of fabricated illuminator are also shown. The small dimensions and high flexibility assure numerous applications of presented construction.
Estimation of current velocity using circular SAR data
Authors: Xin Zhihui , Liao Guisheng , Yang Zhiwei
Published: July 2016

A method of current velocity estimation using airborne sea data is proposed. The sea data are collected by circular synthetic aperture radar. The range Doppler image can be acquired after range and azimuth compression for each beam scan angle. The corresponding average Doppler spectrum can be obtained and fitted to Gaussian shape well. Hence, the Doppler centre shift can be represented by the mean of Doppler spectrum. It is observed that the Doppler centre varies with the beam scan angle and the variation is approximately a sinusoid‐shape function. The velocity and direction of current in a local area are fixed so the radial velocity caused by the current is a harmonic function of the scan angle. Therefore, the current velocity can be obtained by the amplitude of the harmonic. Actually, the radial velocity does not only include the current, but also includes the surface wave motion. However, the method presented can obtain the real current velocity directly, avoiding adopting the radial velocity of the scatterer, so the estimation of the current velocity is accurate.
Low multiplicative complexity logic minimisation over the basis (AND, XOR, NOT)
Authors: Tay J.J. , Wong M.L.D. , Wong M.M. , Zhang C. , Hijazin I.
Published: July 2016

Logic minimisation over the basis (AND, XOR, NOT) has received much attention in recent years. Heuristic logic minimisation methods based on the notion of multiplicative complexity c∧ (f) have reported impressive results for well‐explored applications such as cryptographic S‐Boxes. However, the heuristic involves randomised selections in part of its algorithm. Studying the heuristic from a consistency perspective is carried out here. Enhancements to improve different aspects of the algorithm are proposed. The benefits of the proposed enhancements are demonstrated through experimental results in comparison with the original algorithm.
Model assessing thermal changes during high temperature root canal irrigation
Authors: Bartolo Analise , Koyess Edmond , Camilleri Josette , Micallef Christopher
Published: July 2016

The main aim of root canal irrigation is to eliminate micro‐organisms. Sodium hypochlorite (NaOCl) is considered to be the ideal material and raising its temperature potentiates the antimicrobial activity. NaOCl may lead to localised tissue necrosis when extruded past the root apex. This study analyses the use of high temperature root canal irrigation as an alternative process for the elimination of microorganisms from the root canal system. An experimental set‐up was designed where a constant supply of heat was passed from a heat source through a copper wire inside the root canal. The data acquired together with known constants pertaining to enamel and dentine was used to numerically model the thermal changes in a tooth using a finite element method. Results obtained from the finite element thermal model of the tooth were repeatable and were validated with the experimental results. The thermo‐physical properties of the tooth were varied and convergence criteria met. The temperatures reached were below what has been reported to cause irreversible damage to the bone. This was further confirmed from a series of simulations that were undertaken. The temperatures achieved were suitable for the elimination of microorganisms during root canal therapy.
Fault detection filter design with adaptive mechanism for linear uncertain polytopic systems in finite frequency domains
Authors: Shi Chong‐Xiao , Yang Guang‐Hong , Li Xiao‐Jian
Published: July 2016

This study is concerned with the fault detection (FD) filter design problem for linear uncertain polytopic systems in finite frequency domains. The FD scheme is applied to maximise the sensitivity of faults and minimise the effect of disturbances. By decomposing the unavailable state variables, a new adaptive mechanism is developed to design the FD filter with time‐varying gains. Moreover, a tangent hyperplane technique is introduced to solve the non‐convex problem involved in performance, and the FD filter design conditions with some parameters fixed are then given in terms of linear matrix inequalities. Finally, the advantages and effectiveness of the proposed FD technique are illustrated through a numerical example.