bluuebunny/crossref_metadata_2025 huggingface dataset:
Identification and characterization of the peroxin 1 gene MoPEX1 required for infection-related morphogenesis and pathogenicity in Magnaporthe oryzae
Authors: Deng Shuzhen , Gu Zhuokan , Yang Nan , Li Ling , Yue Xiaofeng , Que Yawei , Sun Guochang , Wang Zhengyi , Wang Jiaoyu
Published: November 2016

Peroxisomes are required for pathogenicity in many phytopathogenic fungi, but the relationships between fungal pathogenicity and peroxisomal function are not fully understood. Here, we report the identification of a T-DNA insertional mutant C445 of Magnaporthe oryzae, which is defective in pathogenicity. Analysis of the mutation confirmed an insertion into the gene MoPEX1, which encodes a putative homologue to peroxin 1. Targeted gene deletion mutants of MoPEX1 were nonpathogenic and were impaired in vegetative growth, conidiation, and appressorium formation. ΔMopex1 mutants formed abnormal, less pigmented, and nonfunctional appressoria, but they were unable to penetrate plant cuticle. The ΔMopex1 mutants were defective in the utilization of fatty acids (e.g., olive oil and Tween-20). Moreover, deletion of MoPEX1 significantly impaired the mobilization and degradation of lipid droplets during appressorium development. Interestingly, deletion of MoPEX1 blocked the import of peroxisomal matrix proteins. Analysis of an M. oryzae strain expressing GFP-MoPEX1 and RFP-PTS1 fusions revealed that MoPex1 localizes to peroxisomes. Yeast two hybrid experiments showed that MoPex1 physically interacts with MoPex6, a peroxisomal matrix protein important for fungal morphogenesis and pathogenicity. Taken together, we conclude that MoPEX1 plays important roles in peroxisomal function and is required for infection-related morphogenesis and pathogenicity in M. oryzae.
Determination of plane stress state using terahertz time-domain spectroscopy
Authors: Wang Zhiyong , Kang Kai , Wang Shibin , Li Lin'an , Xu Ningning , Han Jiaguang , He Mingxia , Wu Liang , Zhang Weili
Published: November 2016

THz wave has been increasingly applied in engineering practice. One of its outstanding advantages is the penetrability through certain optically opaque materials, whose interior properties could be therefore obtained. In this report, we develop an experimental method to determine the plane stress state of optically opaque materials based on the stress-optical law using terahertz time-domain spectroscopy (THz-TDS). In this method, two polarizers are combined into the conventional THz-TDS system to sense and adjust the polarization state of THz waves and a theoretical model is established to describe the relationship between phase delay of the received THz wave and the plane stress applied on the specimen. Three stress parameters that represent the plane stress state are finally determined through an error function of THz wave phase-delay. Experiments were conducted on polytetrafluoroethylene (PTFE) specimen and a reasonably good agreement was found with measurement using traditional strain gauges. The presented results validate the effectiveness of the proposed method. The proposed method could be further used in nondestructive tests for a wide range of optically opaque materials.
A Comparative Metabolomics Approach Reveals Early Biomarkers for Metabolic Response to Acute Myocardial Infarction
Authors: Ali Sara E. , Farag Mohamed A. , Holvoet Paul , Hanafi Rasha S. , Gad Mohamed Z.
Published: November 2016

Discovery of novel biomarkers is critical for early diagnosis of acute coronary syndrome (ACS). Serum metabolite profiling of ST-elevation myocardial infarction (STEMI), unstable angina (UA) and healthy controls was performed using gas chromatography mass spectrometry (GC/MS), solid-phase microextraction coupled to gas chromatography mass spectrometry (SPME-GC/MS) and nuclear magnetic resonance (1H-NMR). Multivariate data analysis revealed a metabolic signature that could robustly discriminate STEMI patients from both healthy controls and UA patients. This panel of biomarkers consisted of 19 metabolites identified in the serum of STEMI patients. One of the most intriguing biomarkers among these metabolites is hydrogen sulfide (H2S), an endogenous gasotransmitter with profound effect on the heart. Serum H2S absolute levels were further investigated using a quantitative double-antibody sandwich enzyme-linked immunosorbent assay (ELISA). This highly sensitive immunoassay confirmed the elevation of serum H2S in STEMI patients. H2S level discriminated between UA and STEMI groups, providing an initial insight into serum-free H2S bioavailability during ACS. In conclusion, the current study provides a detailed map illustrating the most predominant altered metabolic pathways and the biochemical linkages among the biomarker metabolites identified in STEMI patients. Metabolomics analysis may yield novel predictive biomarkers that will potentially allow for an earlier medical intervention.
β-methylamino-L-alanine (BMAA) is not found in the brains of patients with confirmed Alzheimer’s disease
Authors: Meneely Julie P. , Chevallier Olivier P. , Graham Stewart , Greer Brett , Green Brian D. , Elliott Christopher T.
Published: November 2016

Controversy surrounds the proposed hypothesis that exposure to β-methylamino-L-alanine (BMAA) could play a role in various neurodegenerative conditions including Alzheimer’s disease (AD). Here we present the results of the most comprehensive scientific study on BMAA detection ever undertaken on brain samples from patients pathologically confirmed to have suffered from AD, and those from healthy volunteers. Following the full validation of a highly accurate and sensitive mass spectrometric method, no trace of BMAA was detected in the diseased brain or in the control specimens. This contradicts the findings of other reports and calls into question the significance of this compound in neurodegenerative disease. We have attempted to explain the potential causes of misidentification of BMAA in these studies.
The Mutation of Glu at Amino Acid 3838 of AtMDN1 Provokes Pleiotropic Developmental Phenotypes in Arabidopsis
Authors: Li Peng-Cheng , Yu Shao-Wei , Li Ke , Huang Jin-Guang , Wang Xing-Jun , Zheng Cheng-Chao
Published: November 2016

MDN1/Rea1, as an AAA-type ATPase, is predicted to be the largest protein involved in pre-ribosome maturation in most organisms. However, its function in plant growth and development is poorly understood. Here, we characterized a novel Arabidopsis mutant, dwarf & short root (dsr) 1, which shows pleiotropic developmental phenotypes, such as slow germination, short root, dwarf shoot, and reduced seed set under normal growth conditions. Using positional cloning, we revealed that the AtMDN1 function is impaired by a ‘glutamic acid’ to ‘lysine’ change at position 3838 of the amino acid sequence in dsr1. Multiple sequence alignment analysis revealed that the mutated Glu residue, which located in the linker domain of AtMDN1, is extremely conserved among organisms. AtMDN1 is expressed in various tissues, particularly in the shoot apex and root tip. Moreover, the results of transcript profile analyses showed that the dysfunction of AtMDN1 in dsr1 impairs the expression of genes related to plant growth and development, which is tightly associated with the pleiotropic phenotypes of dsr1. Thus, we concluded that the Glu residue plays a vital role in maintaining AtMDN1 functions, which are essential for plant growth and development.
Kukoamine A inhibits human glioblastoma cell growth and migration through apoptosis induction and epithelial-mesenchymal transition attenuation
Authors: Wang Qiaoping , Li Haiyan , Sun Zhen , Dong Lihua , Gao Ling , Liu Chunlan , Wang Xiujie
Published: November 2016

Cortex lycii radicis is the dried root bark of Lycium chinense, a traditional Chinese herb used in multiple ailments. The crude extract of Cortex lycii radicis has growth inhibition effect on GBM cells. Kukoamine A (KuA) is a spermine alkaloid derived from it. KuA possesses antioxidant, anti-inflammatory activities, but its anticancer activity is unknown. In this study, the growth and migration inhibition effect of KuA on human GBM cells and the possible mechanism of its activity were investigated. After KuA treatment, proliferation and colony formation of GBM cells were decreased significantly; apoptotic cells were increased; the cell cycle was arrested G0/G1 phase; the migration and invasion were decreased, the growth of tumors initiated from GBM cells was inhibited significantly; the expressions of 5-Lipoxygenase (5-LOX) were decreased, apoptotic proteins, Bax and caspase-3 were increased, and antiapoptotic protein Bcl-2 was decreased significantly; The expressions of CCAAT/enhancer binding protein β (C/EBPβ), N-cadherin, vimentin, twist and snail+slug were decreased significantly, while the expression of E-cadherin was increased significantly in KuA treated GBM cells and tumor tissues. KuA inhibited human glioblastoma cell growth and migration in vitro and in vivo through apoptosis induction and epithelial-mesenchymal transition attenuation by downregulating expressions of 5-LOX and C/EBPβ.
An Observational Longitudinal Study Investigating the Effectiveness of 75 mg Pregabalin Post-Hemodialysis among Uremic Pruritus Patients
Authors: Khan Tahir Mehmood , Wu David Bin-Chia , Goh Bey-Hing , Lee Learn-Han , Alhafez Abdul Aziz , Syed Sulaiman Syed Azhar
Published: November 2016

A prospective, observational, longitudinal study was conducted to assess the effectiveness of 75 mg pregabalin (PG) post-hemodialysis (pHD) for treatment-resistant uremic pruritus (UP). A total of forty-five patients completed the entire six week follow-up. At the baseline assessment, the majority of the patients were distressed by the UP frequency and intensity. Sleep (mean = 3.30 ± 1.1), leisure/social activities (mean = 2.90 ± 0.80) and distribution (mean = 2.92 ± 0.34) were the three domains that were primarily effected by the UP. Overall, further reduction in the 5D-itching scale (IS) was noted at day 42, which confirmed a sustained (B = −12.729, CI −13.257 to −12.201, p < 0.001) relief of pruritus severity among patients with treatment-resistant pruritus. Patients with a higher serum calcium level had a score difference of +1 from the other patients (B = 1.010, p = 0.061). There was a reduction of 12 points compared to the baseline 5D-IS for each patient on day 42 after using pregabalin 75 mg PD pHD for 42 days, which represented major relief. Among the demographic factors, only gender was significantly associated with the 5D-IS score.
Individual differences in explicit and implicit visuomotor learning and working memory capacity
Authors: Christou Antonios I. , Miall R. Chris , McNab Fiona , Galea Joseph M.
Published: November 2016

The theoretical basis for the association between high working memory capacity (WMC) and enhanced visuomotor adaptation is unknown. Visuomotor adaptation involves interplay between explicit and implicit systems. We examined whether the positive association between adaptation and WMC is specific to the explicit component of adaptation. Experiment 1 replicated the positive correlation between WMC and adaptation, but revealed this was specific to the explicit component of adaptation, and apparently driven by a sub-group of participants who did not show any explicit adaptation in the correct direction. A negative correlation was observed between WMC and implicit learning. Experiments 2 and 3 showed that when the task restricted the development of an explicit strategy, high WMC was no longer associated with enhanced adaptation. This work reveals that the benefit of high WMC is specifically linked to an individual’s capacity to use an explicit strategy. It also reveals an important contribution of individual differences in determining how adaptation is performed.
Nitidine chloride prevents OVX-induced bone loss via suppressing NFATc1-mediated osteoclast differentiation
Authors: Liu Qian , Wang Tao , Zhou Lin , Song Fangming , Qin An , Feng Hao Tian , Lin Xi Xi , Lin Zhen , Yuan Jin Bo , Tickner Jennifer , Liu Hua Gang , Zheng Ming Hao , Xu Jiake , Zhao Jin Min
Published: November 2016

Nitidine chloride (NC), a bioactive alkaloid isolated from Zanthoxylum nitidum, has been used as a herbal ingredient in toothpaste that prevents cavities for decades. It also displays potential antitumor and anti-inflammation properties. However, its anticatabolic effect on bone is not known. We investigated the effect of NC on osteoclastogenesis, bone resorption and RANKL-induced NF-κB and NFATc1 signalling. In mouse-derived bone marrow monocytes (BMMs), NC suppressed RANKL-induced multinucleated tartrate-resistant acid phosphatase (TRAP)-positive osteoclast formation and bone resorption in a dose dependent manner. NC attenuated the expression of osteoclast marker genes including cathepsin K, D2, calcitonin receptor, NFATc1, and TRAP. Further, NC inhibited RANKL-activated NF-κB and NFATc1 signalling pathways. In vivo study revealed that NC abrogated oestrogen deficiency-induced bone loss in ovariectomized mice. Histological analysis showed that the number of osteoclasts was significantly lower in NC-treated groups. Collectively, our data demonstrate that NC suppressed osteoclastogenesis and prevented OVX-induced bone loss by inhibiting RANKL-induced NF-κB and NFATc1 signalling pathways. NC may be a natural and novel treatment for osteoclast-related bone lytic diseases.
The role of P2X7 receptors in a rodent PCP-induced schizophrenia model
Authors: Koványi Bence , Csölle Cecilia , Calovi Stefano , Hanuska Adrienn , Kató Erzsébet , Köles László , Bhattacharya Anindya , Haller József , Sperlágh Beáta
Published: November 2016

P2X7 receptors (P2X7Rs) are ligand-gated ion channels sensitive to extracellular ATP. Here we examined for the first time the role of P2X7R in an animal model of schizophrenia. Using the PCP induced schizophrenia model we show that both genetic deletion and pharmacological inhibition of P2X7Rs alleviate schizophrenia-like behavioral alterations. In P2rx7+/+ mice, PCP induced hyperlocomotion, stereotype behavior, ataxia and social withdrawal. In P2X7 receptor deficient mice (P2rx7−/−), the social interactions were increased, whereas the PCP induced hyperlocomotion and stereotype behavior were alleviated. The selective P2X7 receptor antagonist JNJ-47965567 partly replicated the effect of gene deficiency on PCP-induced behavioral changes and counteracted PCP-induced social withdrawal. We also show that PCP treatment upregulates and increases the functional responsiveness of P2X7Rs in the prefrontal cortex of young adult animals. The amplitude of NMDA evoked currents recorded from layer V pyramidal neurons of cortical slices were slightly decreased by both genetic deletion of P2rx7 and by JNJ-47965567. PCP induced alterations in mRNA expression encoding schizophrenia-related genes, such as NR2A, NR2B, neuregulin 1, NR1 and GABA α1 subunit were absent in the PFC of young adult P2rx7−/− animals. Our findings point to P2X7R as a potential therapeutic target in schizophrenia.
Suppression of radiation-induced point defects by rhenium and osmium interstitials in tungsten
Authors: Suzudo Tomoaki , Hasegawa Akira
Published: November 2016

Modeling the evolution of radiation-induced defects is important for finding radiation-resistant materials, which would be greatly appreciated in nuclear applications. We apply the density functional theory combined with comprehensive analyses of massive experimental database to indicate a mechanism to mitigate the effect of radiation on W crystals by adding particular solute elements that change the migration property of interstitials. The resultant mechanism is applicable to any body-centered-cubic (BCC) metals whose self-interstitial atoms become a stable crowdion and is expected to provide a general guideline for computational design of radiation-resistant alloys in the field of nuclear applications.
Genomic and transcriptomic profiling of resistant CEM/ADR-5000 and sensitive CCRF-CEM leukaemia cells for unravelling the full complexity of multi-factorial multidrug resistance
Authors: Kadioglu Onat , Cao Jingming , Kosyakova Nadezda , Mrasek Kristin , Liehr Thomas , Efferth Thomas
Published: November 2016

We systematically characterised multifactorial multidrug resistance (MDR) in CEM/ADR5000 cells, a doxorubicin-resistant sub-line derived from drug-sensitive, parental CCRF-CEM cells developed in vitro. RNA sequencing and network analyses (Ingenuity Pathway Analysis) were performed. Chromosomal aberrations were identified by array-comparative genomic hybridisation (aCGH) and multicolour fluorescence in situ hybridisation (mFISH). Fifteen ATP-binding cassette transporters and numerous new genes were overexpressed in CEM/ADR5000 cells. The basic karyotype in CCRF-CEM cells consisted of 47, XX, der(5)t(5;14) (q35.33;q32.3), del(9) (p14.1), +20. CEM/ADR5000 cells acquired additional aberrations, including X-chromosome loss, 4q and 14q deletion, chromosome 7 inversion, balanced and unbalanced two and three way translocations: t(3;10), der(3)t(3;13), der(5)t(18;5;14), t(10;16), der(18)t(7;18), der(18)t(21;18;5), der(21;21;18;5) and der(22)t(9;22). CCRF-CEM consisted of two and CEM/ADR5000 of five major sub-clones, indicating genetic tumor heterogeneity. Loss of 3q27.1 in CEM/ADR5000 caused down-regulation of ABCC5 and ABCF3 expression, Xq28 loss down-regulated ABCD1 expression. ABCB1, the most well-known MDR gene, was 448-fold up-regulated due to 7q21.12 amplification. In addition to well-known drug resistance genes, numerous novel genes and genomic aberrations were identified. Transcriptomics and genetics in CEM/AD5000 cells unravelled a range of MDR mechanisms, which is much more complex than estimated thus far. This may have important implications for future treatment strategies.
Fractal Properties of Nanoparticle Aggregation
Authors: Cai Jianchao , Ju Yiwen , Hu Xiangyun , Yu Boming
Published: November 2016

It is generally accepted that nanoparticles and their aggregation can be well described by fractals. The fractal properties of nanoparticles and their aggregation are analyzed in this chapter. Fractal models for effective thermal conductivity of nanofluids, nanofluids with fractal clusters and yield stress properties of nanoparticle aggregation are presented in this chapter.
Removal of Pollutants from the Environment Using Sorbents and Nanocatalysts
Authors: Aghabozorg H. R. , Hassani S. Sadegh
Published: November 2016

Modernization and progress over the years have resulted in more environmental pollution. Some of the major factors responsible for pollution are industries, vehicles, the increase in the population, and urbanization. In order to overcome environmental pollution problems, a number of removal techniques are available. Recently, many reports have been published about the preparation of nano-materials for reducing pollution in the environment. In this regard, many kinds of materials, such as sorbents and catalysts, have been prepared for developing these processes. In this chapter, hydrodesulfurization (HDS) as an important process for removal of sulfur compounds from fuels is studied. In addition, elimination of heavy metals from waste water and separation of the dangerous radionuclides from liquid nuclear waste are investigated.
Nanomaterials in Extraction Techniques
Authors: Pyrzynska Krystyna
Published: November 2016

Despite the advances in analytical instrumentation, separation, enrichment and sample clean-up procedures continue to be essential analytical steps prior to the determination stage itself. Numerous potential interferents and low concentrations of analytes make a preliminary extraction procedure necessary. The development of new extraction techniques and the improvement of existing techniques using novel extraction materials are the main trends in this research area. Nanomaterials, materials with sizes or features ranging from 1 to 100 nm in one or more dimensions, have drawn extensive attention from scientists in recent years mainly owing to their unique and attractive thermal, mechanical, electronic and biological properties. Their high surface-to-volume ratio, the possibility for surface functionalization and favorable thermal features provide the flexibility needed in a broad range of analytical application. Their properties have been extensively exploited in different extraction techniques, such as solid-phase extraction and microextraction. Nanomaterials can be used as single particles, aggregates, powders or dispersed in a matrix, and their physicochemical properties can be controlled through structural design, incorporation of suitable components or modification of the surfaces. Whereas monofunctional nanomaterials provide a single function, the preparation of core/shell nanoparticles allows different properties to be combined in one material. In the preparation of these multifunctional nanomaterials, various strategies are used to attain a combination of targeting specificity, magnetic properties and analysis capability. The surface modification of nanomaterials by functional molecules, particles or polymers can improve the separation and preconcentration efficiency, analytical selectivity and method reliability. The aim of this chapter is to provide an updated and critical review of the most important features and applications of nanomaterials (metallic, silica and carbon-based) for solid-phase extraction and microextraction techniques. Emphasis will be placed on description of work that has provided interesting results for use in this analytical field.
Advanced Environmental Engineering Separation Processes, Environmental Analysis and Application of Nanotechnology: A Far-Reaching Review
Authors: Palit Sukanchan
Published: November 2016

The environmental engineering paradigm is steadily moving towards a newer generation in today’s world and is surpassing visionary frontiers. Chemical engineering and separation processes are witnessing drastic and serious challenges. Environmental sustainability is vehemently and intensely gearing towards new and fresh challenges. Environmental disasters have urged the scientific domain to take drastic measures. Man’s scientific vision at this critical juncture of history and time needs to be restructured and re-envisioned. A critical overview is drawn along with this visionary treatise to lucidly delve deep into the scientific understanding of advanced environmental separation processes, analysis and application of nanotechnology. The author with deep comprehension delves deep into the latent world of advanced environmental engineering separation processes, especially advanced oxidation processes, integrated advanced oxidation processes and membrane separation processes, particularly nanofiltration. Furthermore, this treatise opens new frontiers in relevant environmental analysis and the successful and effective application of nanotechnology in environmental separation processes. The future vision of advanced environmental separation processes is absolutely bright and groundbreaking. Scientific knowledge, scientific prowess and scientific empowerment will go a long way in opening new vistas of cognizant frontiers in the field of advanced oxidation techniques, application of nanotechnology and relevant environmental analysis in generations to come. In today’s world of fervent and cautious environmental sustainability, challenges needs to be surmounted in the field of industrial wastewater treatment, provision of clean drinking water and application of nanotechnology, especially nanofiltration, ultrafiltration and microfiltration. A deep understanding of the provision of clean drinking water and desalination is the hallmark of this paper. In a separate dimension and a separate section, the author instinctively delves deep into the hidden world of the application of membrane separation process in drinking water treatment and relevant environmental analysis. The crux of this treatise is to highlight the importance of advanced environmental separation processes and relevant applications of nanotechnology. The ultimate and purposeful vision is targeted towards greater scientific understanding and scientific truth in unfolding the hidden and latent areas of advanced environmental separation science and fostering the vision towards greater environmental sustainability.
Explosive enantiospecific decomposition of aspartic acid on Cu surfaces
Authors: Mhatre B. S. , Dutta S. , Reinicker A. , Karagoz B. , Gellman A. J.
Published: November 2016

R- andS-enantiomorphs of the Cu(643) surface catalyze the enantiospecific explosive decomposition ofd- andl-aspartic acid.
Engineering the optoelectronic properties of MoS2 photodetectors through reversible noncovalent functionalization
Authors: Molina-Mendoza Aday J. , Vaquero-Garzon Luis , Leret Sofia , de Juan-Fernández Leire , Pérez Emilio M. , Castellanos-Gomez Andres
Published: November 2016

The photoresponse of MoS2 photodetectors is enhanced through simple and reversible functionalization with organic dyes.
A CoII complex for 19F MRI-based detection of reactive oxygen species
Authors: Yu Meng , Xie Da , Phan Khanh P. , Enriquez José S. , Luci Jeffrey J. , Que Emily L.
Published: November 2016

A fluorinated, cobalt(ii)-based 19F MRI imaging agent switches from a paramagnetic high spin CoII state to a diamagnetic low spin CoIII state following oxidation by H2O2 and other reactive oxygen species, resulting in a turn-on response via both 19F NMR and MRI.
Stepwise fabrication of donor/acceptor thin films with a charge-transfer molecular wire motif
Authors: Sekine Yoshihiro , Yokoyama Taiga , Hoshino Norihisa , Ishizaki Manabu , Kanaizuka Katsuhiko , Akutagawa Tomoyuki , Haga Masa-aki , Miyasaka Hitoshi
Published: November 2016

Novel thin films composed of a donor/acceptor charge-transfer chain compound were fabricated by a layer-by-layer technique using complexation of a paddlewheel-type [Ru2II,II] complex with a DCNQI derivative on an ITO substrate with a pyridine-substituted phosphonate anchor.
CuI-Catalyzed intramolecular aminocyanation of terminal alkynes in N-(2-ethynylphenyl)-N-sulfonylcyanamides via Cu–vinylidene intermediates
Authors: Liao Zhen-Yuan , Liao Pen-Yuan , Chien Tun-Cheng
Published: November 2016

CuI-Catalyzed intramolecular aminocyanation ofortho-ethynyl-substituted NCTS derivatives proceeded through Cu–acetylide and Cu–vinylidene intermediates to afford 1-sulfonyl-3-cyanoindoles.
Statistical thermodynamics of aromatic–aromatic interactions in aqueous solution
Authors: Hayashi Tomohiko , Kinoshita Masahiro
Published: November 2016

To elucidate the interactions between aromatic rings, which are believed to play essential roles in a variety of biological processes, we analyze the water-mediated interactions between toluene molecules along face-to-face stacked (FF) and point-to-face T-shaped (TS) paths using a statistical-mechanical theory of liquids combined with a molecular model for water.
Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH
Authors: Lamberts Thanja , Samanta Pradipta Kumar , Köhn Andreas , Kästner Johannes
Published: November 2016

Quantification of surface reaction rate constants of the reaction H + H2O2 → H2O + OH at low temperatures with the use of instanton theory.
A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations
Authors: Kerlé Daniela , Namayandeh Jorabchi Majid , Ludwig Ralf , Wohlrab Sebastian , Paschek Dietmar
Published: November 2016

The temperature dependent solvation of small molecules in ionic liquids is determined by entropy–enthalpy compensation.
An atomically thin layer of Ru/MoS2heterostructure: structural, electronic, and magnetic properties
Authors: Jiang Chenghuan , Zhou Rongqing , Peng Zhaohui , Zhu Jinfu , Chen Qian
Published: November 2016

A stable 2D Ru/MoS2layer with magnetic anisotropy and an electrical field tuned ferromagnetic state is proposed based on density functional theory calculations.
Evaluation of antibacterial and antifungal compounds for selective inhibition of denitrification in soils
Authors: Ladan Shiva , Jacinthe Pierre-André
Published: November 2016

Nitrous oxide (N2O) is an atmospheric constituent implicated in climate warming and stratospheric ozone depletion.
Recovery and esterification of aqueous carboxylates by using CO2-expanded alcohols with anion exchange
Authors: Cabrera-Rodríguez Carlos I. , Paltrinieri Laura , de Smet Louis C. P. M. , van der Wielen Luuk A. M. , Straathof Adrie J. J.
Published: November 2016

The recovery of carboxylic acids from fermentation broth is one of the main bottlenecks for the industrial production of bio-based esters.
Enantioselective reaction monitoring utilizing two-dimensional heart-cut liquid chromatography on an integrated microfluidic chip
Authors: Lotter Carsten , Poehler Elisabeth , Heiland Josef J. , Mauritz Laura , Belder Detlev
Published: November 2016

Chip-integrated, two-dimensional high performance liquid chromatography is introduced to monitor enantioselective continuous micro-flow synthesis.
Organocatalytic regiospecific synthesis of 1H-indene-2-carbaldehyde derivatives: suppression of cycloolefin isomerisation by employing sterically demanding catalysts
Authors: Mao Hui , Kim Dong Wan , Shin Hun Yi , Song Choong Eui , Yang Jung Woon
Published: November 2016

Extremely high regioselectivity (>99%) for indene-aldehyde products was achieved by using sterically demanding catalysts.
Expeditious and eco-friendly hydrothermal polymerization of PEDOT nanoparticles for binder-free high performance supercapacitor electrodes
Authors: Rajesh Murugesan , Raj C. Justin , Kim Byung Chul , Manikandan Ramu , Kim Sung-Jin , Park Sang Yeup , Lee Kwangsoo , Yu Kook Hyun
Published: November 2016

Rational synthesis of different nanostructured PEDOT by a simple, efficient and environmentally benign hydrothermal polymerization was proposed to fabricate high performance binder-free supercapacitor electrodes.
Fabrication of antimicrobial polyethersulfone microfiltration membranes by corona plasma-assisted coating of silver nanoparticles
Authors: Afkham Samaneh , Aroujalian Abdolreza , Raisi Ahmadreza
Published: November 2016

In this work, antimicrobial polyethersulfone (PES) membranes were fabricated by coupling of corona treatment and coating silver nanoparticles for use in the microfiltration of milk in order to reduce its microbial content.
Molecularly imprinted solid phase extraction in an efficient analytical protocol for indole-3-methanol determination in artificial gastric juice
Authors: Klejn Dorota , Luliński Piotr , Maciejewska Dorota
Published: November 2016

Molecularly imprinted solid phase extraction was employed in separation step of new and efficient analytical protocol for analysis of indole-3-methanol.
Correction: Inner-sphere vs. outer-sphere reduction of uranyl supported by a redox-active, donor-expanded dipyrrin
Authors: Pankhurst James R. , Bell Nicola L. , Zegke Markus , Platts Lucy N. , Lamsfus Carlos Alvarez , Maron Laurent , Natrajan Louise S. , Sproules Stephen , Arnold Polly L. , Love Jason B.
Published: November 2016

Correction for ‘Inner-sphere vs. outer-sphere reduction of uranyl supported by a redox-active, donor-expanded dipyrrin’ by James R. Pankhurst et al., Chem. Sci., 2016, DOI: 10.1039/c6sc02912d.
A ZnS and metal hydroxide composite passivation layer for recombination control in high efficiency quantum dot sensitized solar cells
Authors: Pan Zhenxiao , Zhong Xinhua
Published: November 2016

An effective composite passivation layer was developed for suppressing charge recombination and improving the performance of QDSCs.
A novel photoluminescent Cd(ii)–organic framework exhibiting rapid and efficient multi-responsive fluorescence sensing for trace amounts of Fe3+ions and some NACs, especially for 4-nitroaniline and 2-methyl-4-nitroaniline
Authors: Yang Ying-Jiao , Wang Meng-Jie , Zhang Kou-Lin
Published: November 2016

A novel MOF shows distinct solvent-dependent fluorescence and multi-responsive sensing behavior for some NACs, especially for 4-NA and 2-M-4-NA.
High-efficiency polymer solar cells employing solution-processible and thickness-independent gallium-doped zinc oxide nanoparticles as cathode buffer layers
Authors: Wang Jiantai , Yan Chi , Zhang Xiaoqin , Zhao Xiaofei , Fu Yingying , Zhang Baohua , Xie Zhiyuan
Published: November 2016

A kind of solution-processible gallium-doped ZnO nanoparticle is used as a cathode interfacial layer to fabricate polymer solar cells.
Dopamine D1A directly interacts with otoferlin synaptic pathway proteins: Ca2+ and phosphorylation underlie an NSF-to-AP2mu1 molecular switch
Authors: Selvakumar Dakshnamurthy , Drescher Marian J. , Deckard Nathan A. , Ramakrishnan Neeliyath A. , Morley Barbara J. , Drescher Dennis G.
Published: November 2016

Dopamine receptors regulate exocytosis via protein–protein interactions (PPIs) as well as via adenylyl cyclase transduction pathways. Evidence has been obtained for PPIs in inner ear hair cells coupling D1A to soluble N-ethylmaleimide-sensitive factor (NSF) attachment protein receptor (SNARE)-related proteins snapin, otoferlin, N-ethylmaleimide-sensitive factor (NSF), and adaptor-related protein complex 2, mu 1 (AP2mu1), dependent on [Ca2+] and phosphorylation. Specifically, the carboxy terminus of dopamine D1A was found to directly bind t-SNARE-associated protein snapin in teleost and mammalian hair cell models by yeast two-hybrid (Y2H) and pull-down assays, and snapin directly interacts with hair cell calcium-sensor otoferlin. Surface plasmon resonance (SPR) analysis, competitive pull-downs, and co-immunoprecipitation indicated that these interactions were promoted by Ca2+ and occur together. D1A was also found to separately interact with NSF, but with an inverse dependence on Ca2+. Evidence was obtained, for the first time, that otoferlin domains C2A, C2B, C2D, and C2F interact with NSF and AP2mu1, whereas C2C or C2E do not bind to either protein, representing binding characteristics consistent with respective inclusion or omission in individual C2 domains of the tyrosine motif YXXΦ. In competitive pull-down assays, as predicted by KD values from SPR (+Ca2+), C2F pulled down primarily NSF as opposed to AP2mu1. Phosphorylation of AP2mu1 gave rise to a reversal: an increase in binding by C2F to phosphorylated AP2mu1 was accompanied by a decrease in binding to NSF, consistent with a molecular switch for otoferlin from membrane fusion (NSF) to endocytosis (AP2mu1). An increase in phosphorylated AP2mu1 at the base of the cochlear inner hair cell was the observed response elicited by a dopamine D1A agonist, as predicted.
Recurrence Quantification Analysis of Sentence-Level Speech Kinematics
Authors: Jackson Eric S. , Tiede Mark , Riley Michael A. , Whalen D. H.
Published: November 2016

Purpose

Current approaches to assessing sentence-level speech variability rely on measures that quantify variability across utterances and use normalization procedures that alter raw trajectory data. The current work tests the feasibility of a less restrictive nonlinear approach—recurrence quantification analysis (RQA)—via a procedural example and subsequent analysis of kinematic data.

Method

To test the feasibility of RQA, lip aperture (i.e., the Euclidean distance between lip-tracking sensors) was recorded for 21 typically developing adult speakers during production of a simple utterance. The utterance was produced in isolation and in carrier structures differing just in length or in length and complexity. Four RQA indices were calculated: percent recurrence (%REC), percent determinism (%DET), stability (MAXLINE), and stationarity (TREND).

Results

Percent determinism (%DET) decreased only for the most linguistically complex sentence; MAXLINE decreased as a function of linguistic complexity but increased for the longer-only sentence; TREND decreased as a function of both length and linguistic complexity.

Conclusions

This research note demonstrates the feasibility of using RQA as a tool to compare speech variability across speakers and groups. RQA offers promise as a technique to assess effects of potential stressors (e.g., linguistic or cognitive factors) on the speech production system.
Efficient coding for unicast flows in opportunistic wireless networks
Authors: Awais Muhammad , Qureshi Jalaluddin
Published: November 2016

In this study the authors consider the scenario of multiple unicast flows intersecting a common router in an opportunistic wireless network. Instead of forwarding packets in each of the flows independently, the router can perform inter‐session network coding and transmit codewords to improve the network throughput. Unlike coding for multicast data flow for which an optimal code can be constructed in polynomial time, coding for unicast data flows is a more complicated coding problem and has been shown to be an NP‐hard problem. Opportunities for inter‐session network coding have also been shown to exist in single‐hop wireless data dissemination network such as Wi‐Fi and WiMAX networks. In this study the authors propose an efficient coding scheme for unicast flows and demonstrate its higher coding gain over previously proposed state‐of‐the‐art coding schemes, validated using simulation results and wireless sensor network testbed packet reception traces. The authors also show that the proposed algorithm is optimal for all 238 non‐isomorphic coding instances for instances for n ≤ 4, and for 9500 of the 9608 non‐isomorphic coding instances for n = 5, where n is the number of unicast packets.
Improved low‐frequency transformer model based on Jiles–Atherton hysteresis theory
Authors: Zou Mi , Sima Wenxia , Yang Ming , Li Licheng , Yang Qing , Sun Potao
Published: November 2016

Transformers are the most widely used apparatus in power systems to transfer electrical energy from one side to another. Despite remarkable achievements in transformer modelling over the past few years, three‐phase transformer modelling techniques have not progressed to that of their single‐phase counterparts, mainly because of topological correctness of core and coil structure, complicated interaction between fluxes of the three iron core legs, and non‐linear saturation of ferromagnetic material. An improved three‐phase transformer model with extended inverse Jiles–Atherton (JA) hysteresis theory is proposed in this study. The extended inverse JA model with anisotropic anhysteretic magnetisation function is addressed, and the classical eddy‐current‐loss term and anomalous‐loss term are directly incorporated into the original energy balance equation to represent the non‐linearity and iron core losses rather than representing them with a parallel combination of resistances and saturable inductances (R//L model) as most previous studies have done. The results of inrush current case indicate that the proposed transformer model can predict the residual flux, include eddy‐current‐loss and anomalous‐loss, and predict the inrush current peak values with relative error less than 6%.
Isolated Cerebral Mucormycosis in an Immunocompetent Patient—A Case Report
Authors: Raju Subodh , Reddy R. Hari Kishore
Published: November 2016

Isolated Infection of central nervous system by the family Mucoraceae is a rare but life-threatening infection. We present a case of isolated cerebral mucormycosis in a 53-year-old immunocompetent woman without any rhinoorbital focus. She underwent excision biopsy followed by treatment with amphotericin B, resulting in resolution of symptoms clinically and the lesion radiologically.
Klinikum Stuttgart: Von wegen schwäbische Hausfrau
Authors: Doelfs Guntram
Published: November 2016

Millionendefizite, ausufernde Kosten für einen Umbau, ein gefeuerter Klinikchef: Wer dachte, schlimmer könnte es beim Klinikum Stuttgart nicht kommen, irrt. Die dubiosen Geschäfte der eigenen „International Unit“ kosten Millionen – und legen haarsträubende Fehler von Klinik und Stadtverwaltung offen.
Geschenkservice fürs Krankenhaus: Und ab geht die Post!
Authors: Wenzel Kirsten
Published: November 2016

Der Präsentbox-Lieferdienst krankenhausgeschenk.de sorgt für kleine Überraschungen im Krankenzimmer. Ein Service mit Mehrwert, auch für Krankenhäuser.
Porträt Hermann Gröhe: Minister mit Barock-Appeal
Authors: Paquet Robert
Published: November 2016

Der CDU-Politiker war gesundheitspolitisch ein unbeschriebenes Blatt, als er das Gesundheitsministerium übernahm. Das hat sich als Vorteil erwiesen: Von Lobbyisten lässt Hermann Gröhe sich nur wenig beeindrucken; geschickt, gelassen und finanziell großzügig setzt er fast alle seine Pläne durch.
OP-Monitore: Bunter, schärfer, klarer
Authors: Bonnet Jens
Published: November 2016

Chirurgen bietet die 4K UHD-Technik im OP diverse Vorteile. Der Detailreichtum und die Bildschärfe der Monitore schaffen das Gefühl einer räumlichen Tiefe und erleichtern den Medizinern die Orientierung. Die Datenfülle allerdings macht noch Probleme.
Elektronische Patientenakte: Aber bitte mit Kurve!
Authors: Gaede Kirsten
Published: November 2016

Nur circa 10 bis 15 Prozent aller Krankenhäuser führen eine vollständige elektronische Patientenakte. Den meisten fehlt das Herzstück: die digitale Kurve. Weil die Einführung aufwendig ist und an alten Gewohnheiten rüttelt. Diejenigen aber, die heute schon Vitalzeichen & Co. dokumentieren, können sich ein Arbeitsleben mit Papier nicht mehr vorstellen.
Collective excitations and viscosity in liquid Bi
Authors: Ropo Matti , Akola Jaakko , Jones R. O.
Published: November 2016

The analysis of extensive density functional/molecular dynamics simulations (over 500 atoms, up to 100 ps) of liquid bismuth at four temperatures between 573 K and 1023 K has provided details of the dynamical structure factors, the dispersion of longitudinal and transverse collective modes, and related properties (power spectrum, viscosity, and sound velocity). Agreement with available inelastic x-ray and neutron scattering data and with previous simulations is generally very good. The results show that density functional/molecular dynamics simulations can give dynamical information of good quality without the use of fitting functions, even at long wavelengths.
Geometry of behavioral spaces: A computational approach to analysis and understanding of agent based models and agent behaviors
Authors: Cenek Martin , Dahl Spencer K.
Published: November 2016

Systems with non-linear dynamics frequently exhibit emergent system behavior, which is important to find and specify rigorously to understand the nature of the modeled phenomena. Through this analysis, it is possible to characterize phenomena such as how systems assemble or dissipate and what behaviors lead to specific final system configurations. Agent Based Modeling (ABM) is one of the modeling techniques used to study the interaction dynamics between a system's agents and its environment. Although the methodology of ABM construction is well understood and practiced, there are no computational, statistically rigorous, comprehensive tools to evaluate an ABM's execution. Often, a human has to observe an ABM's execution in order to analyze how the ABM functions, identify the emergent processes in the agent's behavior, or study a parameter's effect on the system-wide behavior. This paper introduces a new statistically based framework to automatically analyze agents' behavior, identify common system-wide patterns, and record the probability of agents changing their behavior from one pattern of behavior to another. We use network based techniques to analyze the landscape of common behaviors in an ABM's execution. Finally, we test the proposed framework with a series of experiments featuring increasingly emergent behavior. The proposed framework will allow computational comparison of ABM executions, exploration of a model's parameter configuration space, and identification of the behavioral building blocks in a model's dynamics.
Droplet-like heterogeneity of aqueous tetrahydrofuran solutions at the submicrometer scale
Authors: Bunkin N. F. , Shkirin A. V. , Lyakhov G. A. , Kobelev A. V. , Penkov N. V. , Ugraitskaya S. V. , Fesenko E. E.
Published: November 2016

A droplet formation in aqueous solutions of tetrahydrofuran (THF) has been experimentally detected at the submicrometer scale using two independent laser diagnostic techniques (dynamic light scattering and laser phase microscopy) and described in terms of THF-water intermolecular hydrogen bonding. It is shown that the nanodroplets have a mean size of 300 nm, their refractive index is higher than that of the ambient liquid, and they are highly enriched with THF molecules. The maximum of light scattering intensity falls within the THF concentration range 2–8 mol. %, which corresponds to the volume number density of the nanodroplets ∼1010–1011 cm−3. A theoretical explanation of forming the nanodroplets with a high content of THF, which is based on a model of dichotomous noise being applied to the so-termed “twinkling” hydrogen bonds and involves spinodal decomposition in the unstable region enclosed within the dichotomous binodal, is proposed. The parameters of hydrogen bonds in the molecular system “water—THF” were found, and the phase diagram of the solution with allowance for cross-linking hydrogen bonds was constructed.
Fully ALD-grown TiN/Hf0.5Zr0.5O2/TiN stacks: Ferroelectric and structural properties
Authors: Zarubin Sergei , Suvorova Elena , Spiridonov Maksim , Negrov Dmitrii , Chernikova Anna , Markeev Andrey , Zenkevich Andrei
Published: November 2016

Since the discovery of ferroelectricity (FE) in HfO2-based thin films, they are gaining increasing attention as a viable alternative to conventional FE in the next generation of non-volatile memory devices. In order to further increase the density of elements in the integrated circuits, it is essential to adopt a three-dimensional design. Since atomic layer deposition (ALD) processes are extremely conformal, ALD is the favored approach in the production of 3D ferroelectric random access memory. Here, we report the fabrication of fully ALD-grown capacitors comprising a 10-nm-thick FE Hf0.5Zr0.5O2 layer sandwiched between TiN electrodes, which are subjected to a detailed investigation of the structural and functional properties. The robust FE properties of Hf0.5Zr0.5O2 films in capacitors are established by several alternative techniques. We demonstrate a good scalability of TiN/Hf0.5Zr0.5O2/TiN FE capacitors down to 100-nm size and the polarization retention in the test “one transistor-one capacitor” (1T-1C) cells after 1010 writing cycles. The presence of a non-centrosymmetric orthorhombic phase responsible for FE properties in the alloyed polycrystalline Hf0.5Zr0.5O2 films is established by transmission electron microscopy. Given the ability of the ALD technique to grow highly conformal films and multilayered structures, the obtained results indicate the route for the design of FE non-volatile memory devices in 3D integrated circuits.