bluuebunny/crossref_metadata_2025 huggingface dataset:
Use of an Individual-based Model to Control Transmission Pathways of Mycobacterium avium Subsp. paratuberculosis Infection in Cattle Herds
Authors: Al-Mamun M. A. , Smith R. L. , Schukken Y. H. , Gröhn Y. T.
Published: September 2017

Johne’s disease (JD) is a chronic enteric disease in cattle caused by Mycobacterium avian subsp. paratuberculosis (MAP). Eradicating JD is a difficult task due to the long incubation period of MAP, inefficient diagnostic tests, and delayed clinical signs. Effective control strategies can help farmers to reduce prevalence, but those most acceptable to farmers combine specific information about lactation performance and testing results, which existing models do not provide. This paper presents an individual-based model of MAP infection dynamics and assesses the relative performance of the applied alternative control strategies. The base dairy herd model included the daily life events of a dairy cow and reflects several current dairy management processes. We then integrated MAP infection dynamics into the model. The model adopted four different test-based control strategies based on risk-based culling decisions and three hygiene scenarios. The model tracked the source of each infection and quantified the efficacy of each control strategy in reducing the risks of different transmission routes. The results suggest that risk-based culling can reduce prevalence compared with no control, but cannot eliminate the infection. Overall, this work provides not only a valuable tool to investigate MAP transmission dynamics but also offers adaptability to model similar infectious diseases.
Scavenged 239Pu, 240Pu, and 241Am from snowfalls in the atmosphere settling on Mt. Zugspitze in 2014, 2015 and 2016
Authors: Gückel Katharina , Shinonaga Taeko , Christl Marcus , Tschiersch Jochen
Published: September 2017

Concentrations of 239Pu, 240Pu, and 241Am, and atomic ratio of 240Pu/239Pu in freshly fallen snow on Mt. Zugspitze collected in 2014, 2015 and 2016 were determined by accelerator mass spectrometry (AMS). For the sub-femtogram (10−15 g) - level of Pu and Am analysis, a chemical separation procedure combined with AMS was improved and an excellent overall efficiency of about 10−4 was achieved. The concentration of 239Pu ranges from 75 ± 13 ag/kg to 2823 ± 84 ag/kg, of 240Pu from 20.6 ± 5.2 to 601 ± 21 ag/kg, and of 241Am was found in the range of 16.7 ± 5.0–218.8 ± 8.9 ag/kg. Atomic ratios of 240Pu/239Pu for most samples are comparable to the fallout in middle Europe. One exceptional sample shows a higher Pu concentration. High airborne dust concentration, wind directions, high Cs concentrations and the activity ratio of 239+240Pu/137Cs lead to the conclusion that the sample was influenced by Pu in Saharan dust transported to Mt. Zugspitze.
Inhibiting P. fluorescens biofilms with fluoropolymer-embedded silver nanoparticles: an in-situ spectroscopic study
Authors: Sportelli M. C. , Tütüncü E. , Picca R. A. , Valentini M. , Valentini A. , Kranz C. , Mizaikoff B. , Barth H. , Cioffi N.
Published: September 2017

Surface colonization by microorganisms leads to the formation of biofilms, i.e. aggregates of bacteria embedded within a matrix of extracellular polymeric substance. This promotes adhesion to the surface and protects bacterial community, providing an antimicrobial-resistant environment. The inhibition of biofilm growth is a crucial issue for preventing bacterial infections. Inorganic nanoparticle/Teflon-like (CFx) composites deposited via ion beam sputtering demonstrated very efficient antimicrobial activity. In this study, we developed Ag-CFx thin films with tuneable metal loadings and exceptional in-plane morphological and chemical homogeneity. Ag-CFx antimicrobial activity was studied via mid-infrared attenuated total reflection spectroscopy utilizing specifically adapted multi-reflection waveguides. Biofilm was sampled by carefully depositing the Ag-CFx film on IR inactive regions of the waveguide. Real-time infrared spectroscopy was used to monitor Pseudomonas fluorescens biofilm growth inhibition induced by the bioactive silver ions released from the nanoantimicrobial coating. Few hours of Ag-CFx action were sufficient to affect significantly biofilm growth. These findings were corroborated by atomic force microscopy (AFM) studies on living bacteria exposed to the same nanoantimicrobial. Morphological analyses showed a severe bacterial stress, leading to membrane leakage/collapse or to extended cell lysis as a function of incubation time.
Aligning cellulose nanofibril dispersions for tougher fibers
Authors: Mohammadi Pezhman , Toivonen Matti S. , Ikkala Olli , Wagermaier Wolfgang , Linder Markus B.
Published: September 2017

Nanocomposite materials made from cellulose show a great potential as future high-performance and sustainable materials. We show how high aspect ratio cellulose nanofibrils can be efficiently aligned in extrusion to fibers, leading to increased modulus of toughness (area under the stress-strain curve), Young’s modulus, and yield strength by increasing the extrusion capillary length, decreasing its diameter, and increasing the flow rate. The materials showed significant property combinations, manifesting as high modulus of toughness (~28–31 MJ/m3) vs. high stiffness (~19–20 GPa), and vs. high yield strength (~130–150 MPa). Wide angle X-ray scattering confirmed that the enhanced mechanical properties directly correlated with increased alignment. The achieved moduli of toughness are approximately double or more when compared to values reported in the literature for corresponding strength and stiffness. Our results highlight a possibly general pathway that can be integrated to gel-spinning process, suggesting the hypothesis that that high stiffness, strength and toughness can be achieved simultaneously, if the alignment is induced while the CNF are in the free-flowing state during the extrusion step by shear at relatively low concentration and in pure water, after which they can be coagulated.
Upregulation of CISD2 augments ROS homeostasis and contributes to tumorigenesis and poor prognosis of lung adenocarcinoma
Authors: Li Shih-Miao , Chen Chung-Hsing , Chen Ya-Wen , Yen Yi-Chen , Fang Wen-Tsen , Tsai Fang-Yu , Chang Junn-Liang , Shen Ying-Ying , Huang Shiu-Feng , Chuu Chih-Pin , Chang I-Shou , Hsiung Chao A. , Jiang Shih Sheng
Published: September 2017

CISD2 is a redox-sensitive gene critical for normal development and mitochondrial integrity. CISD2 was known to have aberrant expression in several types of human cancers. However, its relation with lung cancer is still not clear. In this study we found CISD2 mRNA was significantly upregulated in lung adenocarcinoma (ADC) samples, compared with their adjacent normal counterparts, and was correlated with tumor stage, grade, and prognosis based on analysis of clinical specimens-derived expression data in public domain and our validation assay. Cell based assay indicated that CISD2 expression regulated accumulation of reactive oxygen species (ROS), polarization of mitochondrial membrane potential, as well as cell viability, apoptosis, invasiveness, and tumorigenicity. In addition, CISD2 expression was found significantly correlated with stress response/redox signaling genes such as EGR1 and GPX3, while such correlations were also found valid in many public domain data. Taken together, upregulation of CISD2 is involved in an increased antioxidant capacity in response to elevated ROS levels during the formation and progression of lung ADC. The molecular mechanism underlying how CISD2 regulates ROS homeostasis and augments malignancy of lung cancer warrants further investigations.
Restoring tides to reduce methane emissions in impounded wetlands: A new and potent Blue Carbon climate change intervention
Authors: Kroeger Kevin D. , Crooks Stephen , Moseman-Valtierra Serena , Tang Jianwu
Published: September 2017

Coastal wetlands are sites of rapid carbon (C) sequestration and contain large soil C stocks. Thus, there is increasing interest in those ecosystems as sites for anthropogenic greenhouse gas emission offset projects (sometimes referred to as “Blue Carbon”), through preservation of existing C stocks or creation of new wetlands to increase future sequestration. Here we show that in the globally-widespread occurrence of diked, impounded, drained and tidally-restricted salt marshes, substantial methane (CH4) and CO2emission reductions can be achieved through restoration of disconnected saline tidal flows. Modeled climatic forcing indicates that tidal restoration to reduce emissions has a much greater impact per unit area than wetland creation or conservation to enhance sequestration. Given that GHG emissions in tidally-restricted, degraded wetlands are caused by human activity, they are anthropogenic emissions, and reducing them will have an effect on climate that is equivalent to reduced emission of an equal quantity of fossil fuel GHG. Thus, as a landuse-based climate change intervention, reducing CH4emissions is an entirely distinct concept from biological C sequestration projects to enhance C storage in forest or wetland biomass or soil, and will not suffer from the non-permanence risk that stored C will be returned to the atmosphere.
Decline of long-range temporal correlations in the human brain during sustained wakefulness
Authors: Meisel Christian , Bailey Kimberlyn , Achermann Peter , Plenz Dietmar
Published: September 2017

Sleep is crucial for daytime functioning, cognitive performance and general well-being. These aspects of daily life are known to be impaired after extended wake, yet, the underlying neuronal correlates have been difficult to identify. Accumulating evidence suggests that normal functioning of the brain is characterized by long-range temporal correlations (LRTCs) in cortex, which are supportive for decision-making and working memory tasks. Here we assess LRTCs in resting state human EEG data during a 40-hour sleep deprivation experiment by evaluating the decay in autocorrelation and the scaling exponent of the detrended fluctuation analysis from EEG amplitude fluctuations. We find with both measures that LRTCs decline as sleep deprivation progresses. This decline becomes evident when taking changes in signal power into appropriate consideration. In contrast, the presence of strong signal power increases in some frequency bands over the course of sleep deprivation may falsely indicate LRTC changes that do not reflect the underlying long-range temporal correlation structure. Our results demonstrate the importance of sleep to maintain LRTCs in the human brain. In complex networks, LRTCs naturally emerge in the vicinity of a critical state. The observation of declining LRTCs during wake thus provides additional support for our hypothesis that sleep reorganizes cortical networks towards critical dynamics for optimal functioning.
Spiraling Light with Magnetic Metamaterial Quarter-Wave Turbines
Authors: Zeng Jinwei , Luk Ting S. , Gao Jie , Yang Xiaodong
Published: September 2017

Miniaturized quarter-wave plate devices empower spin to orbital angular momentum conversion and vector polarization formation, which serve as bridges connecting conventional optical beam and structured light. Enabling the manipulability of additional dimensions as the complex polarization and phase of light, quarter-wave plate devices are essential for exploring a plethora of applications based on orbital angular momentum or vector polarization, such as optical sensing, holography, and communication. Here we propose and demonstrate the magnetic metamaterial quarter-wave turbines at visible wavelength to produce radially and azimuthally polarized vector vortices from circularly polarized incident beam. The magnetic metamaterials function excellently as quarter-wave plates at single wavelength and maintain the quarter-wave phase retardation in broadband, while the turbine blades consist of multiple polar sections, each of which contains homogeneously oriented magnetic metamaterial gratings near azimuthal or radial directions to effectively convert circular polarization to linear polarization and induce phase shift under Pancharatnum-Berry’s phase principle. The perspective concept of multiple polar sections of magnetic metamaterials can extend to other analogous designs in the strongly coupled nanostructures to accomplish many types of light phase-polarization manipulation and structured light conversion in the desired manner.
Deformation mechanics of non-planar topologically interlocked assemblies with structural hierarchy and varying geometry
Authors: Djumas Lee , Simon George P. , Estrin Yuri , Molotnikov Andrey
Published: September 2017

Structural hierarchy is known to enhance the performance of many of Nature’s materials. In this work, we apply the idea of hierarchical structure to topologically interlocked assemblies, obtained from measurements under point loading, undertaken on identical discrete block ensembles with matching non-planar surfaces. It was demonstrated that imposing a hierarchical structure adds to the load bearing capacity of topological interlocking assemblies. The deformation mechanics of these structures was also examined numerically by finite element analysis. Multiple mechanisms of surface contact, such as slip and tilt of the building blocks, were hypothesised to control the mechanical response of topological interlocking assemblies studied. This was confirmed using as a model a newly designed interlocking block, where slip was suppressed, which produced a gain in peak loading. Our study highlights the possibility of tailoring the mechanical response of topological interlocking assemblies using geometrical features of both the element geometry and the contact surface profile.
A generic method to synthesise graphitic carbon coated nanoparticles in large scale and their derivative polymer nanocomposites
Authors: Wang Nannan , Yang Zhuxian , Xu Fang , Thummavichai Kunyapat , Chen Hongmei , Xia Yongde , Zhu Yanqiu
Published: September 2017

A versatile Rotary Chemical Vapour Deposition (RCVD) technique for the in-situ synthesis of large scale carbon-coated non-magnetic metal oxide nanoparticles (NPs) is presented, and a controllable coating thickness varying between 1–5 nm has been achieved. The technique has significantly up-scaled the traditional chemical vapour deposition (CVD) production for NPs from mg level to 10 s of grams per batch, with the potential for continuous manufacturing. The resulting smooth and uniform C-coatings sheathing the inner core metal oxide NPs are made of well-crystallised graphitic layers, as confirmed by electron microscopy imaging, electron dispersive spectrum elemental line scan, X-ray powder diffractions and Raman spectroscopy. Using nylon 12 as an example matrix, we further demonstrate that the inclusion of C-coated composite NPs into the matrix improves the thermal conductivity, from 0.205 W∙m−1∙K−1 for neat nylon 12 to 0.305 W∙m−1∙K−1 for a 4 wt% C-coated ZnO composite, in addition to a 27% improvement in tensile strength at 2 wt% addition.
Intact animacy perception during chase detection in ASD
Authors: Vanmarcke Steven , van de Cruys Sander , Moors Pieter , Wagemans Johan
Published: September 2017

We explored the strength of implicit social inferences in adolescents with and without Autism Spectrum Disorder (ASD) using a chasing paradigm in which participants judged the absence/presence of a chase within a display of four seemingly randomly moving dots. While two of these dots always moved randomly, the two others could fulfill the role of being either the chasing (wolf) or chased (sheep) dot. In the chase-present (but not the chase-absent) trials the wolf displayed chasing behavior defined by the degree to which the dot reliably moved towards the sheep (chasing subtlety). Previous research indicated that chasing subtlety strongly influenced chase detection in typically developing (TD) adults. We intended to replicate and extend this finding to adolescents with and without ASD, while also adding either a social or a non-social cue to the displays. Our results confirmed the importance of chasing subtlety and indicated that adding social, but not non-social, information further improved chase detection performance. Interestingly, the performance of adolescents with ASD was less dependent on chasing subtlety than that of their TD counterparts. Nonetheless, adolescents with and without ASD did not differ in their use of the added social (or non-social) cue.
Zyxin stabilizes RIG-I and MAVS interactions and promotes type I interferon response
Authors: Kouwaki Takahisa , Okamoto Masaaki , Tsukamoto Hirotake , Fukushima Yoshimi , Matsumoto Misako , Seya Tsukasa , Oshiumi Hiroyuki
Published: September 2017

RIG-I and MDA5 are cytoplasmic viral RNA sensors that belong to the RIG-I-like receptors (RLRs), which induce antiviral innate immune responses, including the production of type I interferon and other pro-inflammatory cytokines. After recognition of viral RNA, the N-terminal caspase activation and recruitment domains (CARDs) of RIG-I and MDA5 bind to a CARD in the MAVS adaptor molecule, resulting in MAVS oligomerization and downstream signaling. To reveal the molecular mechanism of MAVS-dependent signaling, we performed a yeast two-hybrid screening and identified zyxin as a protein that binds to MAVS. Zyxin co-immunoprecipitated with MAVS in human cells. A proximity ligation assay showed that zyxin and MAVS partly co-localized on mitochondria. Ectopic expression of zyxin augmented MAVS-mediated IFN-β promoter activation, and knockdown of zyxin (ZYX) attenuated the IFN-β promoter activation. Moreover, ZYX knockdown reduced the expression of type I IFN and an interferon-inducible gene after stimulation with polyI:C or influenza A virus RNA. Interestingly, physical interactions between RLRs and MAVS were abrogated by ZYX knockdown. These observations indicate that zyxin serves as a scaffold for the interactions between RLRs and MAVS.
Allele Age Under Non-Classical Assumptions is Clarified by an Exact Computational Markov Chain Approach
Authors: De Sanctis Bianca , Krukov Ivan , de Koning A. P. Jason
Published: September 2017

Determination of the age of an allele based on its population frequency is a well-studied problem in population genetics, for which a variety of approximations have been proposed. We present a new result that, surprisingly, allows the expectation and variance of allele age to be computed exactly (within machine precision) for any finite absorbing Markov chain model in a matter of seconds. This approach makes none of the classical assumptions (e.g., weak selection, reversibility, infinite sites), exploits modern sparse linear algebra techniques, integrates over all sample paths, and is rapidly computable for Wright-Fisher populations up toNe = 100,000. With this approach, we study the joint effect of recurrent mutation, dominance, and selection, and demonstrate new examples of “selective strolls” where the classical symmetry of allele age with respect to selection is violated by weakly selected alleles that are older than neutral alleles at the same frequency. We also show evidence for a strong age imbalance, where rare deleterious alleles are expected to be substantially older than advantageous alleles observed at the same frequency when population-scaled mutation rates are large. These results highlight the under-appreciated utility of computational methods for the direct analysis of Markov chain models in population genetics.
Cyanobacterial Sfp-type phosphopantetheinyl transferases functionalize carrier proteins of diverse biosynthetic pathways
Authors: Yang Guang , Zhang Yi , Lee Nicholas K. , Cozad Monica A. , Kearney Sara E. , Luesch Hendrik , Ding Yousong
Published: September 2017

Cyanobacteria produce structurally and functionally diverse polyketides, nonribosomal peptides and their hybrids. Sfp-type phosphopantetheinyl transferases (PPTases) are essential to the production of these compounds via functionalizing carrier proteins (CPs) of biosynthetic megaenzymes. However, cyanobacterial Sfp-type PPTases remain poorly characterized, posing a significant barrier to the exploitation of cyanobacteria for biotechnological and biomedical applications. Herein, we describe the detailed characterization of multiple cyanobacterial Sfp-type PPTases that were rationally selected. Biochemical characterization of these enzymes along with the prototypic enzyme Sfp from Bacillus subtilis demonstrated their varying specificities toward 11 recombinant CPs of different types of biosynthetic pathways from cyanobacterial and Streptomyces strains. Kinetic analysis further indicated that PPTases possess the higher binding affinity and catalytic efficiency toward their cognate CPs in comparison with noncognate substrates. Moreover, when chromosomally replacing the native PPTase gene of Synechocystis sp. PCC6803, two selected cyanobacterial PPTases and Sfp supported the growth of resulted mutants. Cell lysates of the cyanobacterial mutants further functionalized recombinant CP substrates. Collectively, these studies reveal the versatile catalysis of selected cyanobacterial PPTases and provide new tools to synthesize cyanobacterial natural products using in vitro and in vivo synthetic biology approaches.
Ylehd, an epoxide hydrolase with promiscuous haloalkane dehalogenase activity from tropical marine yeast Yarrowia lipolytica is induced upon xenobiotic stress
Authors: Bendigiri Chandrika , Zinjarde Smita , RaviKumar Ameeta
Published: September 2017

Recalcitrant environmental pollutants, like bromoorganics and epoxides are hydrolysed with limited substrate specificities by microbial oxygenases, reductases, hydrolases and dehalogenases. Here, we report the identification and characterisation of a protein (XP_504164) from the tropical marine yeast Yarrowia lipolytica NCIM 3589, known to degrade bromoorganics and epoxides. Multiple sequence alignment suggests it belongs to α/β superfamily with conservation of catalytic triad and oxyanion hole motifs. The corresponding gene cloned and protein (Ylehd) expressed in E. coli BL21AI exhibited epoxide hydrolase activity (24 ± 0.7 nmol s−1 mg−1 protein) at pH 8.0 and promiscuous haloalkane dehalogenase (1.5 ± 0.2 nmol s−1 mg−1 protein) at pH 4.5. Recombinant Ylehd catalyses structurally diverse epoxides and bromoorganics with maximum catalytic efficiency (kcat/Km) of 96.56 and 10.1 mM−1 s−1 towards 1,2-Epoxyoctane (EO) and 1-Bromodecane (BD). The expression of Ylehd was highly induced in presence of BD and EO but not in glucose grown cells as studied by immunoblot analyses, q-PCR and activity levels. Immunoelectron microscopy confirmed higher expression in presence of xenobiotics and located it to cytosol. Such inducible nature of Ylehd suggests its physiological role in xenobiotic stress mitigation. This study represents the first functional characterisation of a bifunctional EH/HLD in eukaryotic microbes with broad substrate specificity making it a potential biocatalyst for bioremediation/biosensing of mixed pollutants.
Highly sensitive fiber-optic accelerometer by grating inscription in specific core dip fiber
Authors: Rong Qiangzhou , Guo Tuan , Bao Weijia , Shao Zhihua , Peng Gang-Ding , Qiao Xueguang
Published: September 2017

A highly sensitive fiber-optic accelerometer based on detecting the power output of resonances from the core dip is demonstrated. The sensing probe comprises a compact structure, hereby a short section of specific core (with a significant core dip) fiber stub containing a straight fiber Bragg grating is spliced to another single-mode fiber via a core self-alignment process. The femtosecond laser side-illumination technique was utilized to ensure that the grating inscription region is precisely positioned and compact in size. Two well-defined core resonances were achieved in reflection: one originates from the core dip and the other originates from fiber core. The key point is that only one of these two reflective resonances exhibits a high sensitivity to fiber bend (and vibration), whereas the other is immune to it. For low frequency (<10 Hz) and weak vibration excitation (<0.3 m/s2) measurement, the proposed sensor shows a much higher resolution (1.7 × 10−3 m/s2) by simply monitoring the total power output of the high-order core mode reflection. Moreover, the sensor simultaneously provides an inherent power reference to eliminate unwanted power fluctuations from the light source and transmission lines, thus providing a means of evaluating weak seismic wave at low frequency.
An efficient Co3S4/CoP hybrid catalyst for electrocatalytic hydrogen evolution
Authors: Wang Tingting , Wu Liqian , Xu Xiaobing , Sun Yuan , Wang Yuanqi , Zhong Wei , Du Youwei
Published: September 2017

The development of efficient, universal and inexpensive electrocatalysts for hydrogen evolution reaction (HER) is central to the area of sustainable energy conversion. Considering the Co-based sulfides/phosphides have the same catalytic mechanism with the hydrogenases occurring in nature. Here, a new catalyst based on Co3S4/CoP hybrid that is comprised entirely cheap and earthabundant elements, was first synthesized via a two-step method, the Co(CO3)0.5(OH)·0.11H2O precursor was prepared by a hydrothermal method, followed by phosphidation and sulphidation under Ar atmosphere simultaneously. The resulting Co3S4/CoP hybrid material possessed porous core-shell structure with a homogeneous element distribution and large electroactive surface area (~21.04 mF cm−2). More importantly, the nanostructured Co3S4/CoP electrode exhibits excellent HER properties in acid medium with a low onset overpotential of 34 mV, a small Tafel slope of 45 mV dec−1, as well as a large exchange current density of 150 μA cm−2. These results obtained in this study indicate that the Co3S4/CoP hybrid nanorod is promising replacement to the Pt-based catalysts for H2 production. Moreover, the synthetic method presented in this work can provide an efficient way to synthesis other nanocomposites.
α-Helical peptide vesicles with chiral membranes as enantioselective nanoreactors
Authors: Chen Xi , Wang Yanqiu , Wang Huaxin , Kim Yongju , Lee Myongsoo
Published: September 2017

We report peptide vesicles with chiral membranes as enantioselective nanoreactors.
Well-defined multiblock poly(vinylidene fluoride) and block copolymers thereof: a missing piece of the architecture puzzle
Authors: Banerjee Sanjib , Patil Yogesh , Gimello Olinda , Ameduri Bruno
Published: September 2017

Multiblock poly(vinylidene fluoride) (PVDF) synthesized by RAFT polymerization mediated by cyclic xanthate was used to prepare novel PVDF-based block copolymers.
Achiral aromatic solvent-induced assembly of 3-D homochiral porous 3d–4f heterometallic-organic frameworks based on isonicotinic acid
Authors: Jin Hong-Guang , Hong Xu-Jia , Tan Hao-Chong , Wei Qin , Lin Xiao-Ming , Cai Yue-Peng
Published: September 2017

Via induction of achiral aromatic solvents, two 3-D monochiral 3d–4f MOFs (1 and 2) from the ligand HIN without any chiral auxiliary are uncommonly constructed. And the results show homochirality of 1 and 2 are enantiopurity rather than enantiomeric excess.
Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label
Authors: Gustmann Henrik , Lefrancois Daniel , Reuss Andreas J. , Gophane Dnyaneshwar B. , Braun Markus , Dreuw Andreas , Sigurdsson Snorri Th. , Wachtveitl Josef
Published: September 2017

The fluorescence of the RNA spin label Çm is quenched via rapid internal conversion into a dark doublet state, which is localized on the nitroxide group of the FNRO˙ compound.
Robust superhydrophobic coatings with micro- and nano-composite morphology
Authors: Li Jitong , Zhou Lei , Yang Nan , Gao Chunlei , Zheng Yongmei
Published: September 2017

Robust superhydrophobic coating (SC) surface with micro- and nano-composite morphology for repellency of various liquids.
Continuous microfluidic synthesis of colloidal ultrasmall gold nanoparticles:in situstudy of the early reaction stages and application for catalysis
Authors: Tofighi Ghazal , Lichtenberg Henning , Pesek Jan , Sheppard Thomas L. , Wang Wu , Schöttner Ludger , Rinke Günter , Dittmeyer Roland , Grunwaldt Jan-Dierk
Published: September 2017

The formation of gold nanoparticles in the first 2–20 ms of the reaction was studiedin situwith XAS using microfluidics.
Well-dispersed molybdenum nitrides on a nitrogen-doped carbon matrix for highly efficient hydrogen evolution in alkaline media
Authors: Lv Zhe , Tahir Muhammad , Lang Xuewei , Yuan Gang , Pan Lun , Zhang Xiangwen , Zou Ji-Jun
Published: September 2017

A strategy is designed to fabricate well-dispersed Mo2N nanoparticles on nitrogen-doped carbon as a new and effective electrocatalyst for hydrogen evolution in alkaline electrolyte.
Replacement of quaternary ammonium headgroups by tri-ornithine in cationic lipids for the improvement of gene delivery in vitro and in vivo
Authors: Zhao Y. N. , Piao Y. Z. , Zhang C. M. , Jiang Y. M. , Liu A. , Cui S. H. , Zhi D. F. , Zhen Y. H. , Zhang S. B.
Published: September 2017

Replacement of quaternary ammonium headgroups by tri-ornithine in lipids improved gene deliveryin vitroandin vivowith little toxicity.
Lanthanide-doped bismuth oxobromide nanosheets for self-activated photodynamic therapy
Authors: Xu Liangge , He Fei , Wang Chen , Gai Shili , Gulzar Arif , Yang Dan , Zhong Chongna , Yang Piaoping
Published: September 2017

Low tissue penetration depth of the excited light and complicated synthetic procedures greatly hinder the clinical application of photodynamic therapy (PDT).
Flash-evaporated small molecule films toward low-cost and flexible organic light-emitting diodes
Authors: Wang Bo , Wang Zhao-Kui , Liang Jian , Li Meng , Hu Yun , Liao Liang-Sheng
Published: September 2017

A flash evaporation method was developed to fabricate small molecule-based multilayer organic light-emitting diodes (OLEDs). The new method can reduce the fabrication cost and avoid the issue of intersolubility in solution-processed multilayer OLEDs.
Synthesis and investigation on processing-depending polarized fluorescence emission in thin-films of 2,2′-([2,2′-bithiophene]-5,5′-diyl)bis(5-octyl-4-phenyl-4H-thieno[2,3-c]pyrrol-6(5H)-one)
Authors: Favaretto L. , Zambianchi M. , Lopez S. G. , Mazzanti A. , Zanardi C. , Seeber R. , Gentili D. , Valle F. , Benvenuti E. , Muccini M. , Ruani G. , Mercuri F. , Milita S. , Liscio F. , Cavallini M. , Toffanin S. , Melucci M.
Published: September 2017

A new monoreduced thienopyrrole-dione ended oligothiophene showing polarized fluorescence emitting microstructures is reported.
Bindings of NO, CO, and O2 to multifunctional globin type dehaloperoxidase follow the ‘sliding scale rule’
Authors: Wu Gang , Zhao Jing , Franzen Stefan , Tsai Ah-Lim
Published: September 2017

Dehaloperoxidase–hemoglobin (DHP), a multifunctional globin protein, not only functions as an oxygen carrier as typical globins such as myoglobin and hemoglobin, but also as a peroxidase, a mono- and dioxygenase, peroxygenase, and an oxidase. Kinetics of DHP binding to NO, CO, and O2 were characterized for wild-type DHP A and B and the H55D and H55V DHP A mutants using stopped-flow methods. All three gaseous ligands bind to DHP significantly more weakly than sperm whale myoglobin (SWMb). Both CO and NO bind to DHP in a one-step process to form a stable six-coordinate complex. Multiple-step NO binding is not observed in DHP, which is similar to observations in SWMb, but in contrast with many heme sensor proteins. The weak affinity of DHP for O2 is mainly due to a fast O2 dissociation rate, in accordance with a longer εN–Fe distance between the heme iron and distal histidine in DHP than that in Mb, and an open-distal pocket that permits ligand escape. Binding affinities in DHP show the same 3–4 orders separation between the pairs NO/CO and CO/O2, consistent with the ‘sliding scale rule’ hypothesis. Strong gaseous ligand discrimination by DHP is very different from that observed in typical peroxidases, which show poor gaseous ligand selectivity, correlating with a neutral proximal imidazole ligand rather than an imidazolate. The present study provides useful insights into the rationale for DHP to function both as mono-oxygenase and oxidase, and is the first example of a globin peroxidase shown to follow the ‘sliding scale rule’ hypothesis in gaseous ligand discrimination.
Relationship betweenUGT1A9gene polymorphisms, efficacy, and safety of propofol in induced abortions amongst Chinese population: a population-based study
Authors: Wang Ying-Bin , Zhang Rong-Zhi , Huang Sheng-Hui , Wang Shu-Bao , Xie Jian-Qin
Published: September 2017

The present study aimed to investigate the influence of UGT1A9 gene polymorphisms on the efficacy of propofol in patients undergoing the painless induced abortion method. A total of 156 women seeking voluntary pregnancy termination procedures were selected for the study, and subsequently underwent painless induced abortions, following anesthesia by means of propofol administration. PCR-restriction fragment length polymorphism (PCR-RFLP) was performed to detect the polymorphisms of UGT1A9 gene at –440C/T, –1818C/T, and –1887T/G loci. The time, effect-site concentration, and bispectral index (BIS) for the Observer’s Assessment of Alertness/Sedation (OAA/S) (up to 4 points) were observed and recorded in patients following discontinuation of propofol. The time and effect-site concentration for BIS reaching 80 in patients following the discontinuation of propofol were observed and recorded. Postoperative observations of adverse reactions, such as nausea, vomiting, and respiratory depression were all made record of. In comparison with patients with UGT1A9 –440C/T CT and TT, those with UGT1A9 –440C/T CC displayed shorter durations of OAA/S by up to 4 points, shorter BIS times reaching 80, as well as higher corresponding effect-site concentrations. No significant differences were detected in the patients with –440C/T, –1818T/C, and –1887T/G in incidence of nausea, vomiting, and respiratory depression. The findings of the study highlighted correlation between UGT1A9 –440C/T gene polymorphisms and positive propofol efficacy in patients undergoing painless induced pregnancy termination procedures.
Cogging torque suppression in flux‐reversal permanent magnet machines
Authors: Zhu Xiaofeng , Hua Wei , Wu Zhongze
Published: September 2017

In this paper, an analytical expression of cogging torque considering flux‐leakage effect for FRPM machines with different magnetization methods of magnets is derived based on co‐energy and magneto motive force‐permeance model. Then, the influences of machine parameters (including PM width and rotor tooth width) on cogging torque as well as its harmonic spectra are analysed according to this derived model. Consequently, an effective method to diminish cogging torque is obtained by optimally choosing rotor tooth/PM width. Besides, the skewing and chamfering methods are also discussed. Then, with the aid of 2D finite element analysis (FEA), the above theoretical analysis and the proposed cogging torque suppression methods are verified by two exampled 6‐stator‐slot/8‐rotor‐pole FRPM machines with different magnetized magnets. Finally, these two exampled machines are fabricated and tested to further validate the derived model and FEA analysis. It turns out that the cogging torque of both magnetization methods are completely the same and it can be minimized by optimally choosing machine design parameters during the design stage. Then, combined with the skewing, cogging torque can be reduced further. However, chamfering is not recommended in this type of machine since it may aggravate asymmetric back‐EMFs.
Mapping diffuse interstellar bands in the local ISM on small scales via MUSE 3D spectroscopy
Authors: Wendt Martin , Husser Tim-Oliver , Kamann Sebastian , Monreal-Ibero Ana , Richter Philipp , Brinchmann Jarle , Dreizler Stefan , Weilbacher Peter M. , Wisotzki Lutz
Published: September 2017

Context. We map the interstellar medium (ISM) including the diffuse interstellar bands (DIBs) in absorption toward the globular cluster NGC 6397 using VLT/MUSE. Assuming the absorbers are located at the rim of the Local Bubble we trace structures on the order of mpc (milliparsec, a few thousand AU).

Aims. We aimed to demonstrate the feasibility to map variations of DIBs on small scales with MUSE. The sightlines defined by binned stellar spectra are separated by only a few arcseconds and we probe the absorption within a physically connected region.

Methods. This analysis utilized the fitting residuals of individual stellar spectra of NGC 6397 member stars and analyzed lines from neutral species and several DIBs in Voronoi-binned composite spectra with high signal-to-noise ratio (S/N).

Results. This pilot study demonstrates the power of MUSE for mapping the local ISM on very small scales which provides a new window for ISM observations. We detect small scale variations in Na I and K I as well as in several DIBs within few arcseconds, or mpc with regard to the Local Bubble. We verify the suitability of the MUSE 3D spectrograph for such measurements and gain new insights by probing a single physical absorber with multiple sight lines.
Umsetzung der Nationalen VersorgungsLeitlinie (NVL) zur Therapie des Diabetes mellitus Typ 2 in diabetologischen Schwerpunktpraxen
Authors: Marahrens Lydia , Röck Daniel , Ziemssen Tjalf , Kern Raimar , Ziemssen Focke , Fritsche Andreas
Published: September 2017

Hintergrund Die Nationale VersorgungsLeitlinie (NVL) zur Therapie des Diabetes mellitus Typ 2 sieht eine Therapieintensivierung zur Blutzuckersenkung in vier Therapiestufen vor. Bisher gibt es kaum Daten, wie die NVL Patienten-individuell implementiert wird.

Methodik In der DiabCheckOCTplus-Studie wurden 810 Patienten in diabetologischen Schwerpunktpraxen untersucht. Im internistischen Teil des Studienprotokolls wurden die Angaben der elektronischen Patientenkartei von unabhängiger Seite analysiert und eine Klassifizierung in die Stufenleiter des NVL-Therapiealgorithmus für jeden einzelnen Patienten mit Typ 2 Diabetes vorgenommen (NCT02 311 504).

Ergebnisse 81 % der Patienten in Therapiestufe 2 erhielten Metformin, 48 % in Therapiestufe 3 die Pharmaka-Zweifachkombination Metformin plus DPP4-Inhibitor und 41 % in Therapiestufe 4 die intensivierte Insulintherapie mit Metformin.

Der Gesamtanteil lag 2014 für Metformin bei 67 %, für DPP4-Inhibitoren bei 21 % und für Sulfonylharnstoffe bei nur 10 %. Die Diabetesdauer stieg mit den NVL-Stufen deutlich an. Nach 3 Jahren Diabetesdauer erhielten 55 % mehr als 1 Antidiabetikum. Nach 9 Jahren wurde die Hälfte aller Patienten in Stufe 4 mit komplexen Insulinstrategien behandelt, nach 25 Jahren nahezu alle Patienten.

Schlussfolgerung Die Therapie der diabetischen Sekundärversorgung entsprach in einem hohen Maß den nationalen und internationalen Leitlinien. Entsprechende Daten aus der hausärztlichen Versorgung wären von Interesse. Die Therapiestufe korrelierte bei den untersuchten Patienten eng mit der Diabetesdauer; der Parameter könnte sich daher zur Kommunikation des Risikoprofils eignen.
Bupleurum chinense Roots: a Bioactivity-Guided Approach toward Saponin-Type NF-κB Inhibitors
Authors: Liu Xin , Latkolik Simone , Atanasov Atanas , Kunert Olaf , Pferschy-Wenzig Eva-Maria , Heiss Elke , Malainer Clemens , Schinkovitz Andreas , Kollroser Manfred , Dirsch Verena , Bauer Rudolf
Published: September 2017

The roots of Bupleurum chinense have a long history in traditional medicine to treat infectious diseases and inflammatory disorders. Two major compounds, saikosaponins A and D, were reported to exert potent anti-inflammatory activity by inhibiting NF-κB. In the present study, we isolated new saikosaponin analogues from the roots of B. chinese interfering with NF-κB activity in vitro. The methanol-soluble fraction of the dichloromethane extract of Radix Bupleuri was subjected to activity-guided isolation yielding 18 compounds, including triterpenoids and polyacetylenes. Their structures were determined by spectroscopic methods as saikogenin D (1), prosaikogenin D (2), saikosaponins B2 (3), W (4), B1 (5), Y (6), D (7), A (8), E (9), B4 (10), B3 (11), and T (12), saikodiyne A (13), D (14), E (15) and F (16), falcarindiol (17), and 1-linoleoyl-sn-glycero-3-phosphorylcholine (18). Among them, 4, 15, and 16 are new compounds, whereas 6, previously described as a semi-synthetic compound, is isolated from a natural source for the first time, and 13–17 are the first reports of polyacetylenes from this plant. Nine saponins/triterpenoids were tested for inhibition of NF-κB signaling in a cell-based NF-κB-dependent luciferase reporter gene model in vitro. Five of them (1, 2, 4, 6, and 8) showed strong (> 50%, at 30 µM) NF-κB inhibition, but also varying degrees of cytotoxicity, with compounds 1 and 4 (showing no significant cytotoxicity) presenting IC50 values of 14.0 µM and 14.1 µM in the cell-based assay, respectively.
Tunneling magnetoresistance of perpendicular CoFeB-based junctions with exchange bias
Authors: Manos Orestis , Böhnke Alexander , Bougiatioti Panagiota , Klett Robin , Rott Karsten , Niesen Alessia , Schmalhorst Jan-Michael , Reiss Günter
Published: September 2017

Recently, magnetic tunnel junctions with perpendicular magnetized electrodes combined with exchange bias films have attracted great interest. In this paper, we examine the tunnel magnetoresistance of Ta/Pd/IrMn/Co-Fe/Ta/Co-Fe-B/MgO/Co-Fe-B/capping/Pd magnetic tunnel junctions dependent on the capping layer, i.e., Hf or Ta. In these stacks, perpendicular exchange bias fields of −500 Oe along with perpendicular magnetic anisotropy are combined. A tunnel magnetoresistance of (47.2 ± 1.4)% for the Hf-capped sample was determined compared to the Ta one (42.6 ± 0.7)% at room temperature. Interestingly, this observation is correlated with the higher boron absorption of Hf compared to Ta, which prevents the suppression of the Δ1 channel and leads to higher tunnel magnetoresistance values. Furthermore, the temperature dependent coercivities of the soft electrodes of both samples are mainly described by the Stoner-Wohlfarth model including thermal fluctuations. Slight deviations at low temperatures can be attributed to a torque on the soft electrode which is generated by the pinned magnetic layer system.
Ce in the +4 oxidation state: Anion photoelectron spectroscopy and photodissociation of small CexOyHz− molecules
Authors: Topolski Josey E. , Kafader Jared O. , Jarrold Caroline Chick
Published: September 2017

The anion photoelectron (PE) spectra of a range of small mono-cerium molecular species, along with the Ce2O4− and Ce3O6− stoichiometric clusters, are presented and analyzed with the support of density functional theory calculations. A common attribute of all of the neutral species is that the Ce centers in both the molecules and clusters are in the +4 oxidation state. In bulk ceria (CeO2), an unoccupied, narrow 4f band lies between the conventional valence (predominantly O 2p) and conduction (Ce 5d) bands. Within the CeO2−, CeO3H2−, and Ce(OH)4− series, the PE spectra and computational results suggest that the Ce 6s-based molecular orbital is the singly occupied HOMO in CeO2− but becomes destabilized as the Ce 4f-local orbital becomes stabilized with increasing coordination. CeO3−, a hyperoxide, undergoes photodissociation with 3.49 eV photon energy to form the stoichiometric neutral CeO2 and O−. In the CeO2−, Ce2O4− ,and Ce3O6− stoichiometric cluster series, the 6s destabilization with 4f stabilization is associated with increasing cluster size, suggesting that a bulk-like band structure may be realized with fairly small cluster sizes. The destabilization of the 6s-based molecular orbitals can be rationalized by their diffuse size relative to Ce—O bond lengths in a crystal structure, suggesting that 6s bands in the bulk may be relegated to the surface.
Many-body expansion of the Fock matrix in the fragment molecular orbital method
Authors: Fedorov Dmitri G. , Kitaura Kazuo
Published: September 2017

A many-body expansion of the Fock matrix in the fragment molecular orbital method is derived up to three-body terms for restricted Hartree-Fock and density functional theory in the atomic orbital basis and compared to the expansion in the basis of fragment molecular orbitals (MOs). The physical nature of many-body corrections is revealed in terms of charge transfer terms. An improvement of the fragment MO expansion is proposed by adding exchange to the embedding. The accuracy of all developed methods is demonstrated in comparison to unfragmented results for polyalanines, a water cluster, Trp-cage (PDB: 1L2Y) and crambin (PDB: 1CRN) proteins, a zeolite cluster, a Si nano-wire, and a boron nitride ribbon. The physical nature of metallicity is discussed, and it is shown what kinds of metallic systems can be treated by fragment-based methods. The density of states is calculated for a fully closed and a partially open nano-ring of boron nitride with a diameter of 105 nm.
Molecular description of steady supersonic free jets
Authors: Montero S.
Published: September 2017

A detailed analysis of the non-local thermal equilibrium (n-LTE) problem in the paraxial zone of silence of supersonic free jets is reported. The study is based on a hybrid approach that combines Navier-Stokes equations with a kinetic equation derived from the generalized Boltzmann (Waldmann-Snider) equation. The resulting system is solved for those flow quantities not easily amenable to experimental measure (translational temperature, flow velocity, and entropy) in terms of the quantities that can be measured accurately (distance, number density, population of rotational states, and their gradients). The reported solutions are essentially exact and are formulated in terms of macroscopic quantities, as well as in terms of elementary collision processes. Emphasis is made on the influence of dissipative effects onto the flow (viscous and diabatic) and of the breakdown of thermal equilibrium onto the evolution of entropy and translational temperature. The influence of inelastic collisions onto these effects is analysed in depth. The reported equations are aimed at optimizing the experimental knowledge of the n-LTE problem and its quantitative interpretation in terms of state-to-state rates for inelastic collisions.
Production of Benzene from Lignin through Current Enhanced Catalytic Conversion
Authors: Wu Xiao-ping , Fan Ming-hui , Li Quan-xin
Published: September 2017

The directional production of benzene is achieved by the current-enhanced catalytic conversion of lignin. The synergistic effect between catalyst and current promotes the depolymerization of lignin and the selective recombinant of the functional groups in the aromatic monomers. A high benzene yield of 175 gbenzene/kglignin was obtained with an excellent selectivity of 92.9 C-mol%. The process potentially provides a promising route for the production of basic petrochemical materials or high value-added chemicals using renewable biomass.
Dissociative Photoionization of 1,4-Dioxane with Tunable VUV Synchrotron Radiation
Authors: Wang Ming , Chen Jun , Fei Wei-fei , Li Zhao-hui , Yu Ye-peng , Lin Xuan , Shan Xiao-bin , Liu Fu-yi , Sheng Liu-si
Published: September 2017

The photoionization and photodissociation of 1,4-dioxane have been investigated with a reflectron time-of-flight photoionization mass spectrometry and a tunable vacuum ultraviolet synchrotron radiation in the energy region of 8.0–15.5 eV. Parent ion and fragment ions at m/z 88, 87, 58, 57, 45, 44, 43, 41, 31, 30, 29, 28 and 15 are detected under supersonic conditions. The ionization energy of DX as well as the appearance energies of its fragment ions C4H7O2+, C3H6O+, C3H5O+, C2H5O+, C2H4O+, C2H3O+, C3H5+, CH3O+, C2H6+, C2H5+/CHO+, C2H4+ and CH3+ was determined from their photoionization efficiency curves. The optimized structures for the neutrals, cations, transition states and intermediates related to photodissociation of DX are characterized at the B3LYP/6-31+G(d,p) level and their energies are obtained by G3B3 method. Possible dissociative channels of the DX are proposed based on comparison of experimental AE values and theoretical predicted ones. Intramolecular hydrogen migrations are found to be the dominant processes in most of the fragmentation pathways of 1,4-dioxane.