bluuebunny/crossref_metadata_2025 huggingface dataset:
Structural designing, spectral and computational studies of bioactive Schiff's base ligand and its transition metal complexes
Authors: Gautam Seema , Chandra Sulekh , Rajor Hament , Agrawal Swati , Tomar Praveen Kumar
Published: July 2017

Transition metal complexes of Mn(II) and Ni(II) have been synthesized with novel bioactive Schiff's base ligand. Schiff's base ligand i.e. benzoylacetone‐bis(2‐amino‐4‐methylbenzothioazole) has been synthesized via condensation reaction between 2‐amino‐4‐methylbenzothioazole and benzoylacetone in 2:1 ratio, respectively. Synthesized ligand has been characterized using elemental analysis, infra‐red, 1H–NMR and mass spectroscopy techniques. Characterization of complexes was based on magnetic moment, molar conductance, elemental analysis, electronic spectra, infra‐red and EPR spectroscopic techniques. Molar conductance data suggest that metal complexes are non‐electrolytic in nature. Therefore, these complexes are formulated as [M(L)X2], where M = Mn(II), Ni(II), L = Schiff's base ligand, X = Cl−, CH3COO−, NO3−. Data of characterization study suggest octahedral geometry for Mn(II) and Ni(II) complexes. Geometry of metal complexes was also optimized with the help of computational study i.e. molecular modelling. Computational study also suggests octahedral geometry for complexes. Free ligand as well as its all metal complexes have been screened against the growth of pathogenic bacteria (E.coli, S.aureus) and fungi (C.albicans, C.krusei, C.parapsilosis, C.tropicalis) to assess their inhibition potential. The inhibition data revealed that metal complexes exhibit higher inhibition potential against the growth of bacteria and fungi microorganisms than free ligand.
Synthesis and characterization of sulfamic acid supported on Fe3O4 nanoparticles: A green, versatile and magnetically separable acidic catalyst for oxidation reactions and Knoevenagel condensation
Authors: Shiri Lotfi , Narimani Hojatollah , Kazemi Mosstafa
Published: July 2017

Sulfamic acid immobilized on diethylenetriamine functionalized Fe3O4 nanoparticles (SA‐DETA‐Fe3O4) was successfully prepared and characterized by X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FT‐IR), vibrating sample magnetometer (VSM), thermo gravimetric analysis (TGA), X‐Ray diffraction (XRD) and scanning electron microscopy (SEM). The sulfamic acid was found as a magnetically separable and highly active catalyst for the oxidative coupling thiols, oxidation of sulfides. Furthermore, the SA‐DETA‐Fe3O4 showed the high catalytic activity in Knoevenagel condensation of aromatic aldehydes with active methylene compounds (malononitrile and ethyl cynoacetate). The nanosolid catalyst could be easily recovered by a simple magnetic separation and reused for many cycles without deterioration in catalytic activity.
Synthesis of soluble and meltable pre‐ceramic polymers for Zr‐containing ceramic nanocomposites
Authors: Long Xin , Shao Changwei , Wang Jun , Gou Yanzi
Published: July 2017

Polymer‐derived methods are one of the most important tools for the synthesis of ceramics with a finely dispersed microstructure. In this study, a soluble and meltable ZrC/C pre‐ceramic polymer, P‐DACZ, (which would later exhibit a high ceramic yield of 71 wt%) was synthesized via radical polymerization. By adding low molecular weight polycarbosilane in any proportion during the radical polymerization process of P‐DACZ, a soluble and meltable ZrC/SiC/C pre‐ceramic precursor, PCS‐DACZ (which would later exhibit a high ceramic yield of >80 wt%) was synthesized. After annealing at 1400 °C under an argon flow, the precursors converted into bulk ZrC/C and ZrC/SiC/C ceramic nanocomposites. The ZrC nanoparticles could resist any grain growth when heat‐treated at temperatures above 1800 °C because the C or SiC matrix prevented long‐range atomic diffusion of zirconium. Such ceramic nanocomposites would be suitable for structural and (multi)functional applications at harsh environments with high temperatures.
Supported copper (I) catalyst from fish bone waste: An efficient, green and reusable catalyst for the click reaction toward N‐substituted 1,2,3‐TRIAZOLES
Authors: Xiong Xingquan , Tang Zhongke , Sun Zhaohong , Meng Xiaoqing , Song Sida , Quan Zhilong
Published: July 2017

An eco‐efficient, green, and multi‐gram procedure is presented for one‐pot multicomponent synthesis of N‐substituted 1,2,3‐triazoles by using waste fishbone powders supported CuBr (FBPs‐CuBr) as catalyst. FBPs‐CuBr is found to be an efficient heterogeneous catalyst and a series of 1,2,3‐triazoles are obtained in moderate to excellent yields in water under MW irradiation (70–98%). It can be separated conveniently by a simple filtration and reused at least seven consecutive runs with a slight drop in the product yields. Furthermore, the desired product still could be obtained in 80% yield when the scale of the reaction was increased to 40.0 mmol.
Click approach to the three‐component synthesis of novel β‐hydroxy‐1,2,3‐triazoles catalysed by new (Cu/Cu2O) nanostructure as a ligand‐free, green and regioselective nanocatalyst in water
Authors: Esmaeili‐Shahri Hadi , Eshghi Hossein , Lari Jalil , Rounaghi Seyyed Amin
Published: July 2017

Copper nanostructures were produced as an effective and regioselective catalyst for the synthesis of 1,2,3‐triazoles from a wide range of raw materials, such as sodium azide, epoxides and terminal alkynes, in water via a one‐pot three‐component click reaction. The new heterogeneous catalyst was prepared by a simple ball mill reduction of CuO with NaBH4 using a ball‐to‐powder weight ratio of 50:1 under air atmosphere at room temperature. The catalyst was fully characterized using scanning electron microscopy, energy‐dispersive X‐ray analysis, Fourier transform infrared spectroscopy and X‐ray diffraction. The copper nanostructures catalysed both ring opening and triazole cyclization steps. Products were obtained in high yields and short reaction times. The reactions were performed at ambient temperature in water as a green solvent. The Cu/Cu2O nanostructures revealed high reusability and high stability via a simple recycling process.
From morphology of attrited copper/MWCNT hybrid fillers to thermal and mechanical characteristics of their respective polymer‐matrix composites: An analytical and experimental study
Authors: Badakhsh Arash , Park Chan Woo
Published: July 2017

Synergistic effect of copper and multiwalled carbon nanotube on thermal and mechanical properties of high‐density polyethylene (HDPE)‐matrix composite was evaluated. Attrition mill was employed to prepare the hybrid powder. Reinforcing the polymer‐matrix was carried out using different contents of simultaneously (Sim) and separately (Sep) milled powders as hybrid fillers. X‐ray diffraction and microscopy results show different trends of particle size for Sep and Sim affected by both milling time and volume fraction ratio. Thermal characterization indicates that conductivity was enhanced by 90% and thermal expansion was reduced to 53% of neat HDPE. Young's modulus and tensile strength were improved by 7.8 and 1.22 times of neat HDPE, respectively. Also, characteristics of Sim‐reinforced composites exhibited better correlated relation with milling time compared with erratic behavior of Sep. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45397.
Brief Report: Induction of Matrix Metalloproteinase Expression by Synovial Wnt Signaling and Association With Disease Progression in Early Symptomatic Osteoarthritis
Authors: van den Bosch Martijn H. , Blom Arjen B. , van de Loo Fons A. , Koenders Marije I. , Lafeber Floris P. , van den Berg Wim B. , van der Kraan Peter M. , van Lent Peter L.
Published: July 2017

Objective

Increased Wnt signaling in chondrocytes is associated with development of osteoarthritis (OA). However, OA is considered a disease of the entire joint, where the synovium has been attributed an important role in disease pathogenesis and progression. This study was undertaken to determine whether Wnt signaling in synovial tissue could contribute to pathologic development of OA through the production of matrix metalloproteinases (MMPs), and to assess the relationship of synovial expression of Frizzled (FZD) receptors and the Wnt inhibitor FRZB to MMP expression and disease progression in patients with early OA in the Dutch Cohort Hip and Cohort Knee (CHECK) study cohort.

Methods

In mouse knee joints, human WNT8A and mouse Wnt16 were overexpressed using adenoviral vectors, and expression of messenger RNA (mRNA) for MMPs in the synovium was determined by reverse transcription–polymerase chain reaction or Luminex assay. In human synovial tissue from a subgroup of patients with early OA with knee pain enrolled in the CHECK cohort, levels of Wnt family members were assessed for linkage to MMP expression and disease progression. In addition, MMP production in human synovium from patients with end‐stage OA was determined after stimulation of Wnt signaling with WNT3A or inhibition with FRZB or DKK1 in the synovium.

Results

Overexpression of WNT8A and Wnt16 in mouse knee joints induced MMP expression in vivo. Expression of MMPs relevant to human OA in the synovium from CHECK study participants significantly correlated with expression of FZD1, FZD10, and FRZB mRNA. Moreover, increased FZD1 mRNA expression and decreased FRZB mRNA expression were observed in CHECK study patients who experienced disease progression compared to those who were nonprogressors. Stimulation of human OA synovium with WNT3A induced the production of various MMPs, whereas inhibition of Wnt signaling with FRZB or DKK1 reduced the production of MMPs.

Conclusion

Wnt signaling in the synovium may potently induce progression of OA via increased production of MMPs.
Entwurfsplanung der Wolbecker‐Straßenbrücke Nr. 76 über den DEK in Münster
Authors: Engelke Nils , Herbort Johannes
Published: July 2017

Im Rahmen des Infrastrukturprojekts „Ausbau des Dortmund‐Ems‐Kanals” innerhalb der Stadtstrecke Münster ist ab 2018 die Wolbecker‐Straßenbrücke Nr. 76 als Ersatzneubau an gleicher Stelle mit vergrößerter Stützweite neu zu errichten. Die neue Straßenbrücke wird als anspruchsvoll gestaltete vollstählerne Stabbogenbrücke mit einer Stützweite von 67,20 m ausgeführt. Bei der Gestaltung des Brückenbauwerks wurde unter Einbeziehung der Unterbauten, der Nebenanlagen, der Farbgebung und eines Illuminationskonzepts ein ganzheitlicher Ansatz gewählt. In Teilen der Gründungskonstruktion werden bestehende Pfeilerelemente in den Neubau der Widerlager bzw. Tiefgründung integriert. Da das Bauvorhaben im innerstädtischen Bereich neben direkter Wohnbebauung liegt, gelten unter anderem strenge Auflagen hinsichtlich des Lärmschutzes im Zuge der Bauausführung. In Vorbereitung auf die bevorstehende Ausschreibung und Vergabe des Bauauftrags in 2018 erläutert der vorliegende Aufsatz die wesentlichen Aspekte der Vorentwurfs‐ und Entwurfsplanung des Ersatzneubaus der Wolbecker‐Straßenbrücke Nr. 76 über den DEK.
CD36 expression in peripheral blood mononuclear cells reflects the onset of atherosclerosis
Authors: Yazgan Burak , Sozen Erdi , Karademir Betul , Ustunsoy Seyfettin , Ince Umit , Zarkovic Neven , Ozer Nesrin Kartal
Published: July 2017

Together with complex genetic and environmental factors, increased serum cholesterol and ox‐LDL levels are considered as major triggering factors of atherosclerosis. Mononuclear cell infiltration to the arterial wall and uptake of ox‐LDL, which is facilitated by CD36 receptor through an uncontrolled manner, play a key role in foam cell formation followed by atherogenesis development. The aim of this study was to analyze if CD36 expression in peripheral blood mononuclear cells reflect its aortic tissue level in hypercholesterolemia. In this study, CD36 protein expression was evaluated in aortic specimens of cholesterol or cholesterol plus Vitamin E treated animals in relation to the immunohistochemical analyses for the HNE‐protein adducts, as well as for smooth muscle actin and vimentin. The CD36 mRNA expression was determined by RT‐PCR in PBMC of hypercholesterolemic rabbits and hypercholesterolemic versus normocholesterolemic individuals. Immunohistochemistry findings revealed that smooth muscle actin, smooth muscle vimentin, HNE‐protein conjugates, and CD36 protein expressions were significantly increased in aorta of hypercholesterolemic group where foam cells were present. High cholesterol diet significantly induced CD36 mRNA expression in both rabbit aorta and PBMCs, while positive correlation between aortic and PBMC CD36 expression has been found. In addition, consistent with the rabbit model, CD36 mRNA expression levels in human PBMCs were significantly higher in hypercholesterolemic patients than in normocholesterolemic individuals. Taken together, these results demonstrate that the CD36 mRNA levels of PBMCs could reflect the CD36 mRNA levels in aorta and could be used as a biomarker for diagnosis of atherosclerotic burden. © 2018 BioFactors, 44(6):588–596, 2018
Coming of age of oncoplastic breast surgery
Authors: Benson J R , Down S K
Published: July 2017

For every breast surgeon's toolbox
Assessment of Physical Child Abuse Risk in Parents with Children Referred to Child and Adolescent Psychiatry
Authors: Van Looveren Natalie , Glazemakers Inge , Van Grootel Linda , Fransen Erik , Van West Dirk
Published: July 2017

Given the vulnerability of the child psychiatric population, this study examined whether parenting a child referred to a child and adolescent psychiatry department leads to a higher risk of physical child abuse and if that risk is associated with a specific child psychopathology. The clinical sample consisted of caregivers with a six‐to‐11‐year‐old child who consulted child and adolescent psychiatry for a psychiatric assessment. The Dutch Child Abuse Potential Inventory (CAPI), socio‐demographic data and child psychiatric diagnosis were collected from 59 caregivers of 59 children. Ten per cent of the sample obtained an Abuse scale score indicative of a potential risk for physically maltreating their child. Compared to a non‐clinical sample, this study showed a two and a half times higher risk potential for physical child abuse in caregivers with children referred to child and adolescent psychiatry. The elevated risk was not associated with a specific child psychiatric diagnosis. The caregivers at risk were more unhappy and experienced more problems with their child, their family and with others. Results support the need for implementing a standard risk assessment for physical child abuse in a child psychiatric setting. Copyright © 2017 John Wiley & Sons, Ltd.

‘This study examined whether parenting a child referred to a child and adolescent psychiatry department leads to a higher risk of physical child abuse’

Key Practitioner Messages

Compared to a non‐clinical sample, there is a two and a half times higher risk potential for physical child abuse in caregivers with children with mental health problems examined with the self‐report screening questionnaire CAPI.

Child psychopathology in general is associated with an elevated potential for physical child abuse; there is no correlation with a specific child psychiatric disorder.

There is a need for implementing a standard risk assessment for child abuse in a clinical child psychiatric setting.
Direct Hydrogenation of a Broad Range of Amides under Base‐free Conditions using an Efficient and Selective Ruthenium(II) Pincer Catalyst
Authors: Wang Zheng , Li Yong , Liu Qing‐bin , Solan Gregory A. , Ma Yanping , Sun Wen‐Hua
Published: July 2017

The ruthenium(II) complex, [fac‐PNHN]RuH(η1‐BH4)(CO) (B; PNHN=8‐(2‐diphenylphosphinoethyl)aminotrihydroquinoline), is a highly versatile and effective catalyst (loadings of 0.1–1 mol %) for the hydrogenation of a multitude of amides, which include primary, secondary, and tertiary amides, to give their corresponding alcohols and amines in high yields under base‐free conditions. All products were confirmed by using GC and GC–MS.
Ni–Co Binary Hydroxide Nanotubes with Three‐Dimensionally Structured Nanoflakes: Synthesis and Application as Cathode Materials for Hybrid Supercapacitors
Authors: Dai Ziyang , Lin Jianjian , Dong Qiuchun , Yin Zhihui , Zang Xiaoxian , Shen Lei , Kim Jung Ho , Huang Wei , Alshehri Saad M. , Young Christine , Yamauchi Yusuke , Dong Xiaochen
Published: July 2017

Nickel–cobalt binary hydroxide nanotubes were fabricated by a facile synthetic approach by using Cu2O nanowires as sacrificial templates. The surface morphology of the binary hydroxide nanotubes can be easily controlled by adjusting the molar ratio of Ni to Co. With increasing Co content, the surfaces of the nanotubes tend to form hierarchical nanoflakes. The obtained nanotubes with high specific surface area exhibit typical battery‐like electrochemical behavior. Among them, Ni–Co hydroxide nanotubes with Ni:Co=48:52 showed outstanding electrochemical characteristics, with a specific capacity of 209.9 mAh g−1 at 1 Ag−1 and remarkable cycling stability with 84.4 % capacity retention after 10 000 cycles at 20 A g−1. With the advantages of their unique nanostructure and the synergistic effect of the two elements, the Ni–Co binary hydroxide nanotubes are expected to be effective potential cathode materials for hybrid supercapacitors.
DFT‐Supported Threshold Ionization Study of Chromium Biphenyl Complexes: Unveiling the Mechanisms of Substituent Influence on Redox Properties of Sandwich Compounds
Authors: Ketkov Sergey Yu. , Tzeng Sheng‐Yuan , Wu Pei‐Ying , Markin Gennady V. , Tzeng Wen‐Bih
Published: July 2017

High‐resolution mass‐analyzed threshold ionization (MATI) spectra of (η6‐Ph2)2Cr and (η6‐Ph2)(η6‐PhMe)Cr demonstrate that the Ph groups work as electron donors, decreasing the ionization energy of the gas‐phase bisarene complexes. In contrast to electrochemical data, a close similarity of the Ph and Me group effects on the oxidation of free sandwich molecules has been revealed. However, DFT calculations testify for the opposite shifts of the electron density caused by the Me and Ph substituents in the neutral complexes, the latter behaving as an electron‐accepting fragment. On the contrary, in the bisarene cations, the Ph group becomes a stronger donor than methyl. This change provides the similar substituent effects observed with the MATI experiment. On the other hand, the well‐documented opposite influence of the Me and Ph fragments on the redox potential of the (η6‐arene)2Cr+/0couple in solution appears to be a result of solvation effects but not intramolecular interactions as shown for the first time in this work.
Energy Efficient Synthesis of Ordered Mesoporous Carbon Nitrides with a High Nitrogen Content and Enhanced CO2 Capture Capacity
Authors: Park Dae‐Hwan , Lakhi Kripal S. , Ramadass Kavitha , Kim Min‐Kyu , Talapaneni Siddulu N. , Joseph Stalin , Ravon Ugo , Al‐Bahily Khalid , Vinu Ajayan
Published: July 2017

Highly ordered mesoporous carbon nitrides (MCN) with 3D structure and a high nitrogen content are successfully prepared for the first time using “uncalcined” mesoporous silica template, KIT‐6 and 3‐amino‐1,2,4‐triazole as a single molecular carbon and nitrogen precursor. The prepared MCN with C and N stoichiometry of C3N5 shows unique CN framework and exhibits the CO2 capture capacity of 5.63 mmol g−1 at 273 K and 30 bar, which is higher than that of MCN with 2D structure and C3N4 stoichiometry.
Assessing the spectrum of germline variation in Fanconi anemia genes among patients with head and neck carcinoma before age 50
Authors: Chandrasekharappa Settara C. , Chinn Steven B. , Donovan Frank X. , Chowdhury Naweed I. , Kamat Aparna , Adeyemo Adebowale A. , Thomas James W. , Vemulapalli Meghana , Hussey Caroline S. , Reid Holly H. , Mullikin James C. , Wei Qingyi , Sturgis Erich M.
Published: July 2017

BACKGROUND

Patients with Fanconi anemia (FA) have an increased risk for head and neck squamous cell carcinoma (HNSCC). The authors sought to determine the prevalence of undiagnosed FA and FA carriers among patients with HNSCC as well as an age cutoff for FA genetic screening.

METHODS

Germline DNA samples from 417 patients with HNSCC aged <50 years were screened for sequence variants by targeted next‐generation sequencing of the entire length of 16 FA genes.

RESULTS

The sequence revealed 194 FA gene variants in 185 patients (44%). The variant spectrum was comprised of 183 nonsynonymous point mutations, 9 indels, 1 large deletion, and 1 synonymous variant that was predicted to effect splicing. One hundred eight patients (26%) had at least 1 rare variant that was predicted to be damaging, and 57 (14%) had at least 1 rare variant that was predicted to be damaging and had been previously reported. Fifteen patients carried 2 rare variants or an X‐linked variant in an FA gene. Overall, an age cutoff for FA screening was not identified among young patients with HNSCC, because there were no significant differences in mutation rates when patients were stratified by age, tumor site, ethnicity, smoking status, or human papillomavirus status. However, an increased burden, or mutation load, of FA gene variants was observed in carriers of the genes FA complementation group D2 (FANCD2), FANCE, and FANCL in the HNSCC patient cohort relative to the 1000 Genomes population.

CONCLUSIONS

FA germline functional variants offer a novel area of study in HNSCC tumorigenesis. FANCE and FANCL, which are components of the core complex, are known to be responsible for the recruitment and ubiquitination, respectively, of FANCD2, a critical step in the FA DNA repair pathway. In the current cohort, the increased mutation load of FANCD2, FANCE, and FANCL variants among younger patients with HNSCC indicates the importance of the FA pathway in HNSCC. Cancer 2017;123:3943‐54. © 2017 American Cancer Society.
Establishing achievable benchmarks for quality improvement in systemic therapy for early‐stage breast cancer
Authors: Powis Melanie , Sutradhar Rinku , Gonzalez Alejandro , Enright Katherine A. , Taback Nathan A. , Booth Christopher M. , Trudeau Maureen , Krzyzanowska Monika K.
Published: July 2017

BACKGROUND

Setting realistic targets for performance is a consistent challenge in quality improvement. In the current study, the authors used administrative data to define achievable targets for a panel of 15 previously developed quality indicators (QIs) focusing on systemic therapy in patients with early‐stage breast cancer.

METHODS

Deterministically linked administrative databases were used to identify patients with TNM stage I to stage III breast cancer who were diagnosed between 2006 and 2010 in Ontario, Canada. For each individual indicator, data‐driven empirical benchmarks were calculated using the pared‐mean benchmark approach. Variation in institution‐level performance for each indicator was examined through the construction of funnel plots.

RESULTS

A total of 28,303 patients with early‐stage breast cancer were identified, 43% of whom received adjuvant chemotherapy. For the 9 QIs for which receiving the service or outcome was desirable (ie, consultation with a medical oncologist), the benchmark varied from 40.9% to 100%. For the 6 indicators for which not receiving the service or outcome was desirable (ie, incidence of febrile neutropenia), the benchmark varied from 0% to 49.0%. There was substantial variation noted with regard to the number of institutions meeting the target and the amount of interinstitution variation between the QIs. Top performing institutions varied by indicator, with no individual institution meeting the benchmark for all indicators. For the majority of indicators, institution size was not found to be correlated with performance.

CONCLUSIONS

Data‐derived benchmarking can be used to facilitate quality improvement by identifying areas of both good as well as suboptimal performance while defining an achievable target for which to strive. Cancer 2017;123:3772–3780. © 2017 American Cancer Society
Restoring platinum sensitivity in recurrent ovarian cancer by extending the platinum‐free interval: Myth or reality?
Authors: Tomao Federica , D'Incalci Maurizio , Biagioli Elena , Peccatori Fedro A. , Colombo Nicoletta
Published: July 2017

The platinum‐free interval is the most important predictive factor of a response to subsequent lines of chemotherapy and the most important prognostic factor for progression‐free and overall survival in patients with recurrent epithelial ovarian cancer. A nonplatinum regimen is generally considered the most appropriate approach when the disease recurs very early after the end of chemotherapy, whereas platinum‐based chemotherapy is usually adopted when the platinum‐free interval exceeds 12 months. However, the therapeutic management of patients with intermediate sensitivity (ie, when the relapse occurs between 6 and 12 months) remains debatable. Preclinical and clinical data suggest that the extension of platinum‐free interval (using a nonplatinum‐based regimen) might restore platinum sensitivity, thus allowing survival improvement. The objective of this review was to critically analyze preclinical and clinical evidences supporting this hypothesis. Cancer 2017;123:3450‐9. © 2017 American Cancer Society.
Explanation of Variability and Removal of Confounding Factors from Data through Optimal Transport
Authors: Tabak Esteban G. , Trigila Giulio
Published: July 2017

A methodology based on the theory of optimal transport is developed to attribute variability in data sets to known and unknown factors and to remove such attributable components of the variability from the data. Denoting by x the quantities of interest and by z the explanatory factors, the procedure transforms x into filtered variables y through a z‐dependent map, so that the conditional probability distributions ρ(x|z) are pushed forward into a target distribution μ(y), independent of z. Among all maps and target distributions that achieve this goal, the procedure selects the one that minimally distorts the original data: the barycenter of the ρ(x|z). Connections are found to unsupervised learning and to fundamental problems in statistics such as conditional density estimation and sampling. Particularly simple instances of the methodology are shown to be equivalent to k‐means and principal component analysis. An application is shown to a time series of ground temperature hourly data across the United States.© 2017 Wiley Periodicals, Inc.
A scalable synthetic traffic model of Graph500 for computer networks analysis
Authors: Fuentes Pablo , Benito Mariano , Vallejo Enrique , Bosque José Luis , Beivide Ramón , Anghel Andreea , Rodríguez Germán , Gusat Mitch , Minkenberg Cyriel , Valero Mateo
Published: July 2017

The Graph500 benchmark attempts to steer the design of High‐Performance Computing systems to maximize the performance under memory‐constricted application workloads. A realistic simulation of such benchmarks for architectural research is challenging due to size and detail limitations. By contrast, synthetic traffic workloads constitute one of the least resource‐consuming methods to evaluate the performance. In this work, we provide a simulation tool for network architects that need to evaluate the suitability of their interconnect for BigData applications. Our development is a low computation‐ and memory‐demanding synthetic traffic model that emulates the behavior of the Graph500 communications and is publicly available in an open‐source network simulator. The characterization of network traffic is inferred from a profile of several executions of the benchmark with different input parameters. We verify the validity of the equations in our model against an execution of the benchmark with a different set of parameters. Furthermore, we identify the impact of the node computation capabilities and network characteristics in the execution time of the model in a Dragonfly network.
Automated Computational Processing of 3‐D MR Images of Mouse Brain for Phenotyping of Living Animals
Authors: Medina Christopher S. , Manifold‐Wheeler Brett , Gonzales Aaron , Bearer Elaine L.
Published: July 2017

Magnetic resonance (MR) imaging provides a method to obtain anatomical information from the brain in vivo that is not typically available by optical imaging because of this organ's opacity. MR is nondestructive and obtains deep tissue contrast with 100‐µm3 voxel resolution or better. Manganese‐enhanced MRI (MEMRI) may be used to observe axonal transport and localized neural activity in the living rodent and avian brain. Such enhancement enables researchers to investigate differences in functional circuitry or neuronal activity in images of brains of different animals. Moreover, once MR images of a number of animals are aligned into a single matrix, statistical analysis can be done comparing MR intensities between different multi‐animal cohorts comprising individuals from different mouse strains or different transgenic animals, or at different time points after an experimental manipulation. Although preprocessing steps for such comparisons (including skull stripping and alignment) are automated for human imaging, no such automated processing has previously been readily available for mouse or other widely used experimental animals, and most investigators use in‐house custom processing. This protocol describes a stepwise method to perform such preprocessing for mouse. © 2017 by John Wiley & Sons, Inc.
A Guide to Creating and Testing New INTRSECT Constructs
Authors: Fenno Lief E. , Mattis Joanna , Ramakrishnan Charu , Deisseroth Karl
Published: July 2017

As the power of genetically encoded interventional and observational tools for neuroscience expands, the boundaries of experimental design are increasingly defined by limits in selectively expressing these tools in relevant cell types. Single‐recombinase‐dependent expression systems have been widely used as a means to restrict gene expression based on single features by combining recombinase‐dependent viruses with recombinase‐expressing transgenic animals. This protocol details how to create INTRSECT constructs and use multiple recombinases to achieve targeting of a desired gene to subsets of neurons that are defined by multiple genetic and/or topological features. This method includes the design and utilization of both viruses and transgenic animals: these tools are inherently flexible and modular and may be used in different combinations to achieve the desired gene expression pattern. © 2017 by John Wiley & Sons, Inc.
±0.18‐V supply voltage gate‐driven PGA with 0.7‐Hz to 2‐kHz constant bandwidth and 0.15‐μW power dissipation
Authors: Pourashraf Shirin , Ramirez‐Angulo Jaime , Lopez‐Martin Antonio J. , Carvajal Ramon G. , Díaz‐Sánchez Alejandro
Published: July 2017

A simple gate‐driven scheme to reduce the minimum supply voltage of AC coupled amplifiers by close to a factor of two is introduced. The inclusion of a floating battery in the feedback loop allows both input terminals of the op‐amp to operate very close to a supply rail. This reduces essentially supply requirements. The scheme is verified experimentally with the example of a PGA that operates with ±0.18‐V supply voltages in 0.18‐μm CMOS technology and a power dissipation of about 0.15 μW. It has a 4‐bit digitally programmable gain and 0.7‐Hz to 2‐kHz true constant bandwidth that is independent on gain with a 25‐pF load capacitor. In addition, simulations of the same circuit in 0.13‐μm CMOS technology show that the proposed scheme allows operation with ±0.08‐V supplies, 7.5‐Hz to 8‐kHz true constant bandwidth with a 25‐pF load capacitor, and a total power dissipation of 0.07 μW.
An improved lightweight multiserver authentication scheme
Authors: Irshad Azeem , Chaudhry Shehzad Ashraf , Kumari Saru , Usman Muhammad , Mahmood Khalid , Faisal Muhammad Shahzad
Published: July 2017

Multiserver authentication complies with the up‐to‐date requirements of Internet services and latest applications. The multiserver architecture enables the expedient authentication of subscribers on an insecure channel for the delivery of services. The users rely on a single registration of a trusted third party for the procurement of services from various servers. Recently, Chen and Lee, Moon et al, and Wang et al presented multiserver key agreement schemes that are found to be vulnerable to many attacks according to our analysis. The Chen and Lee scheme was found susceptible to impersonation attack, trace attack, stolen smart card attack exposing session key, key‐compromise impersonation attack, and inefficient password modification. The Moon et al is susceptible to stolen card attack leading to further attacks, ie, identity guessing, key‐compromise impersonation attack, user impersonation attack, and session keys disclosure, while Wang et al is also found to be prone to trace attack, session‐specific temporary information attack, key‐compromise information attack, and privileged insider attack leading to session key disclosure and user impersonation attacks. We propose an improved protocol countering the indicated weaknesses of these schemes in an equivalent cost. Our scheme demonstrates automated and security analysis on the basis of Burrows‐Abadi‐Needham logic and also presents the performance evaluation for related schemes.
Exposure to chronic variable social stress during adolescence alters affect‐related behaviors and adrenocortical activity in adult male and female inbred mice
Authors: Caruso Michael J. , Kamens Helen M. , Cavigelli Sonia A.
Published: July 2017

Rodent models provide valuable insight into mechanisms that underlie vulnerability to adverse effects of early‐life challenges. Few studies have evaluated sex differences in anxiogenic or depressogenic effects of adolescent social stress in a rodent model. Furthermore, adolescent stress studies often use genetically heterogeneous outbred rodents which can lead to variable results. The current study evaluated the effects of adolescent social stress in male and female inbred (BALB/cJ) mice. Adolescent mice were exposed to repeat cycles of alternating social isolation and social novelty for 4 weeks. Adolescent social stress increased anxiety‐related behaviors in both sexes and depression‐related behavior in females. Locomotion/exploratory behavior was also decreased in both sexes by stress. Previously stressed adult mice produced less basal fecal corticosteroids than controls. Overall, the novel protocol induced sex‐specific changes in anxiety‐ and depression‐related behaviors and corticoid production in inbred mice. The chronic variable social stress protocol used here may be beneficial to systematically investigate sex‐specific neurobiological mechanisms underlying adolescent stress vulnerability where genetic background can be controlled.
The effects of maternal respiratory sinus arrhythmia and behavioral engagement on mother‐child physiological coregulation
Authors: Skoranski Amanda M. , Lunkenheimer Erika , Lucas‐Thompson Rachel G.
Published: July 2017

Parent‐child coregulation is thought to be an important precursor for children's developing self‐regulation, but we know little about how individual parent factors shape parent‐child physiological coregulation. We examined whether maternal baseline respiratory sinus arrhythmia (RSA), teaching, and disengagement were associated with stronger or weaker coregulation of RSA between mothers and their 3‐year‐old children (N = 47), modeled across 18 min of observed dyadic interaction using multilevel coupled autoregressive models. Whereas greater maternal teaching was associated with stronger coregulation in mother and child RSA over time, maternal disengagement was related to weaker coregulation, specifically more divergent parent and child RSA at higher levels of maternal disengagement. Coregulation of mother‐child RSA was also weaker when mothers’ baseline RSA was higher. Findings contribute to the emerging knowledge base on real‐time patterns of parent‐child physiological coregulation in early childhood and suggest that mothers’ physiology and behavioral engagement with the child play an important role in mother‐child physiological coregulation patterns.
Heck‐Like Reactions Involving Heteroatomic Electrophiles
Authors: Vulovic Bojan , Watson Donald A.
Published: July 2017

Since the discovery of the Heck reaction in the early seventies, the reaction has become a powerful tool in synthetic organic chemistry. By employing heteroatomic instead of traditional carbon electrophiles, the Heck reaction shows an intriguing flexibility. These “hetereoatomic Heck reactions” reinvigorate the area, by offering new routes to highly useful synthetic precursors and structural motifs present in biologically active compounds. This microreview focuses on early developments leading to the heteroatomic‐Heck reactions (silyl‐Heck, boryl‐Heck and intramolecular aza‐Heck), current state of the emerging area, as well as that of a few related processes.
Synthesis and Photophysical and Anion‐Sensing Properties of Triarylborane‐Substituted Cross‐Conjugated and Conjugated Thienothiophenes
Authors: Turkoglu Gulsen , Cinar M. Emin , Ozturk Turan
Published: July 2017

Two novel organoboron compounds BBTT1 and BBTT2 possessing conjugated thieno[3,2‐b]thiophene and cross‐conjugated thieno[2,3‐b]thiophene, respectively, as electron donors (D) and bis‐triarylboron units as electron acceptors (A) linked through thiophene π spacers have been synthesized and structurally characterized by various spectroscopic methods. The donor capabilities of the thienothiophenes were examined in view of their electrochemical and photophysical properties. Also, their solvatochromic behaviour in different solvents as well as their anion‐recognition ability have been thoroughly investigated. Compounds BBTT1 and BBTT2 act as colorimetric and fluorescent chemosensors with high sensitivity and selectivity towards F–. Furthermore, BBTT1 displays a peculiar redshift in fluorescent titration experiments upon the binding of F– to the borane moiety, and “turned‐on” chemosensor character for the detection of fluoride, as illustrated by the accompanying change in emission colour. On the other hand, the binding of F– to BBTT2 reveals a “turned‐off” sensor property. The electronic and structural characteristics of the two compounds and their fluoride‐sensing properties were assessed by means of DFT computations.
Anion‐Dependent Binding‐Mode Changes in meso‐(5,6‐Dichlorobenzimidazole) Picket Calix[4]pyrrole
Authors: Mulugeta Endale , Dutta Ranjan , He Qing , Lynch Vince , Sessler Jonathan , Lee Chang‐Hee
Published: July 2017

A deep‐cavity calix[4]pyrrole anion receptor bearing 5,6‐dichlorobenzimidazole subunits at diametrically opposed meso positions was synthesized and its anion‐binding properties were investigated. The synthesized receptor showed higher affinity for fluoride anions than for chloride anions with a high discrimination factor. Significant differences in the solid‐state geometries between the fluoride and chloride complexes were observed.
Enzymatic Tandem Approach to Knoevenagel Condensation of Acetaldehyde with Acidic Methylene Compounds in Organic Media
Authors: Koszelewski Dominik , Paprocki Daniel , Madej Arleta , Borys Filip , Brodzka Anna , Ostaszewski Ryszard
Published: July 2017

A tandem enzyme‐catalyzed Knoevenagel reaction with acetaldehyde is presented. A new protocol for the synthesis of the desired products through a tandem process based on the enzymatic hydrolysis and Knoevenagel reaction starting from acetaldehyde precursors is disclosed. The influence of the reaction conditions including organic solvent, enzyme type, and temperature on the reaction course was tested. Further, this protocol was extended by subsequent tandem chemoenzymatic transformations leading to epoxides.
Experimental characterization and simulation of amino acid and peptide interactions with inorganic materials
Authors: Schwaminger Sebastian , Blank‐Shim Silvia Angela , Borkowska‐Panek Monika , Anand Priya , Fraga‐García Paula , Fink Karin , Wenzel Wolfgang , Berensmeier Sonja
Published: July 2017

Inspired by nature, many applications and new materials benefit from the interplay of inorganic materials and biomolecules. A fundamental understanding of complex organic–inorganic interactions would improve the controlled production of nanomaterials and biosensors to the development of biocompatible implants for the human body. Although widely exploited in applications, the interaction of amino acids and peptides with most inorganic surfaces is not fully understood. To date, precisely characterizing complex surfaces of inorganic materials and analyzing surface–biomolecule interactions remain challenging both experimentally and computationally. This article reviews several approaches to characterizing biomolecule–surface interactions and illustrates the advantages and disadvantages of the methods presented. First, we explain how the adsorption mechanism of amino acids/peptides to inorganic surfaces can be determined and how thermodynamic and kinetic process constants can be obtained. Second, we demonstrate how this data can be used to develop models for peptide–surface interactions. The understanding and simulation of such interactions constitute a basis for developing molecules with high affinity binding domains in proteins for bioprocess engineering and future biomedical technologies.
Applications of random search methods to foraging in ecological environments and other natural phenomena–A review
Authors: Jandhyala Venkata K. , Fotopoulos Stergios B.
Published: July 2017

Random search methods are central to “predator–prey” problems in natural phenomena where a predator is in search of a randomly located prey. Such problems aim at explaining the movement process of a variety of life forms. It is widely known that Brownian and Lévy motions optimize random search strategies and their applications have been the focus of a growing number of investigations in contemporary interdisciplinary sciences. In this review article, we discuss the applications of random search strategies that rely upon Brownian and Lévy motions and their variants. In carrying out this review, we limit our focus to the areas of foraging in ecological environments, motions of T cells and other biological organisms, and robotic searches for military and civilian targets.
Ore genesis of the Xiyi Pb‐Zn deposit, western Yunnan province, China: Geologic, fluid inclusion, and isotopic (C‐H‐O‐S‐Pb) evidence
Authors: Gao Haijun , Zhang Yongmei , Gu Xuexiang , Li Jilin
Published: July 2017

The Xiyi Pb‐Zn deposit, located in the Baoshan Block of the Sanjiang region in western Yunnan, China, contains 1.2 Mt of Pb‐Zn resources. The orebodies are hosted by Devonian‐Carboniferous limestone, structurally controlled by the NE‐trending fractures, and occur in stratiform, vein, and lenticular forms. The mineral assemblage of the ores includes sphalerite, galena, pyrite, arsenopyrite, chalcopyrite, and marcasite. Calcite, barite, and quartz occur as gangue minerals. Three stages of hydrothermal mineralization are recognized based on the ore textures, crosscutting relationship, and mineral assemblages: an early stage of sphalerite + galena + calcite (Stage 1), a middle stage of galena + arsenopyrite + calcite ± sphalerite (Stage 2), and a late stage of calcite + pyrite ± barite ± quartz (Stage 3). Two types of fluid inclusions are associated with the different ore‐forming hydrothermal stages: aqueous inclusions and hydrocarbon‐H2O inclusions. The ore‐forming fluids were characterized by low temperatures (100 ~ 200 °C), medium salinities (8 ~ 20 wt% NaCleq), and medium densities (1.0 ~ 1.1 g/cm3) and contained minor amounts of CH4. The δDH2O and calculated δ18OH2O values of the Stage 1 calcite range from −89‰ to −103‰ and from 1.5‰ to 5.5‰, respectively, indicating that the H2O in the hydrothermal fluids was derived from seawater that had reacted with organic matter. The δ13CPDB and δ18OSMOW values of the calcite associated with Stages 1 and 3 range from −5.2‰ to 3.2‰ and from 12.5‰ to 20.0‰, respectively. These data plot in the field between marine carbonate and granites and are close to the marine carbonate field, suggesting that the CO2 in the ore‐forming fluids was derived from the dissolution of marine carbonate in the sedimentary rocks. The galena, sphalerite, and pyrite in Stages 1 and 3 have a narrow range of δ34S values (0–3‰), which is lower than the δ34S values of early Carboniferous to Middle‐Late Devonian seawater sulfate (+18‰ to +23‰). Therefore, because the mineralization is unrelated to magmatic activity, the sulfur in the hydrothermal sulfides was derived from regional marine sulfates primarily via organic reduction at temperatures of 100 to 200 °C. The lead isotopic compositions in the galena, sphalerite, and pyrite in Stages 1 and 3 are very similar to those in the diagenetic pyrite in the host rocks, plotting in the field of the upper crust Pb evolution curve. Thus, the lead source was likely the Carboniferous and Devonian strata. The geologic, fluid inclusion, and isotopic (C‐H‐O‐S‐Pb) evidence in this study suggests that the Xiyi Pb‐Zn deposit is a Mississippi Valley‐type deposit.
Impairment in predictive processes during auditory mismatch negativity in ScZ: Evidence from event‐related fields
Authors: Sauer Andreas , Zeev‐Wolf Maor , Grent‐'t‐Jong Tineke , Recasens Marc , Wacongne Catherine , Wibral Michael , Helbling Saskia , Peled Abraham , Grinshpoon Alexander , Singer Wolf , Goldstein Abraham , Uhlhaas Peter J.
Published: July 2017

Patients with schizophrenia (ScZ) show pronounced dysfunctions in auditory perception but the underlying mechanisms as well as the localization of the deficit remain unclear. To examine these questions, the current study examined whether alterations in the neuromagnetic mismatch negativity (MMNm) in ScZ‐patients could involve an impairment in sensory predictions in local sensory and higher auditory areas. Using a whole‐head MEG‐approach, we investigated the MMNm as well as P300m and N100m amplitudes during a hierarchical auditory novelty paradigm in 16 medicated ScZ‐patients and 16 controls. In addition, responses to omitted sounds were investigated, allowing for a critical test of the predictive coding hypothesis. Source‐localization was performed to identify the generators of the MMNm, omission responses as well as the P300m. Clinical symptoms were examined with the positive and negative syndrome scale. Event‐related fields (ERFs) to standard sounds were intact in ScZ‐patients. However, the ScZ‐group showed a reduction in the amplitude of the MMNm during both local (within trials) and global (across trials) conditions as well as an absent P300m at the global level. Importantly, responses to sound omissions were reduced in ScZ‐patients which overlapped both in latency and generators with the MMNm sources. Thus, our data suggest that auditory dysfunctions in ScZ involve impaired predictive processes that involve deficits in both automatic and conscious detection of auditory regularities. Hum Brain Mapp 38:5082–5093, 2017. © 2017 Wiley Periodicals, Inc.
Partial volume model for brain MRI scan using MP2RAGE
Authors: Duché Quentin , Saint‐Jalmes Hervé , Acosta Oscar , Raniga Parnesh , Bourgeat Pierrick , Doré Vincent , Egan Gary F. , Salvado Olivier
Published: July 2017

MP2RAGE is a
weighted MRI sequence that estimates a composite image providing much reduction of the receiver bias, has a high intensity dynamic range, and provides an estimate of
mapping. It is, therefore, an appealing option for brain morphometry studies. However, previous studies have reported a difference in cortical thickness computed from MP2RAGE compared with widely used Multi‐Echo MPRAGE. In this article, we demonstrated that using standard segmentation and partial volume estimation techniques on MP2RAGE introduces systematic errors, and we proposed a new model to estimate partial volume of the cortical gray matter. We also included in their model a local estimate of tissue intensity to take into account the natural variation of tissue intensity across the brain. A theoretical framework is provided and validated using synthetic and physical phantoms. A repeatability experiment comparing MPRAGE and MP2RAGE confirmed that MP2RAGE using our model could be considered for structural imaging in brain morphology study, with similar cortical thickness estimate than that computed with MPRAGE. Hum Brain Mapp 38:5115–5127, 2017. © 2017 Wiley Periodicals, Inc.