bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the origin of the relative stability of ZnIINTA and ZnIINTPA metal complexes. An insight from the IQA, IQF, and π‐FARMS methods
Authors: Mangondo Paidamwoyo , Cukrowski Ignacy 
Published: November 2016

AbstractRelative stability of ZnIIcomplexes with nitrilotriacetic acid (ZnNTA) and nitrilotri‐3‐propionic acid (ZnNTPA) was investigated. Classical analysis of individual interactions using local indices failed to explain the preferential formation of ZnNTA. This work shows that the preferential formation of ZnNTA is not due to the size of coordination five‐membered rings or the absence of the steric CH‐‐HC contacts, as commonly considered. By combining interacting quantum atoms/fragments, IQA/IQF‐defined properties implemented in the π‐FARMS (preorganized‐interacting fragment attributed relative molecular stability) method, (i) several measures of ZnII“affinity” to NTPA were shown to be consistently greater than to NTA and (ii) larger stability of ZnNTA was attributed to coordinated water molecules. Being smaller, NTA occupies less space around the metal center. This results in less destabilised ZnOH2coordination bonds and preorganization energy of H2O fragments being smaller in ZnNTA. Only by summing preorganization energies (of ligand and water fragments) and binding energy between fragments (using π‐FARMS method) we recovered the experimental trend. Importantly, the fundamental origin of all major energy components controlling relative stability of metal complexes was pin‐pointed using the π‐FARMS method.
Theoretical study on the reaction mechanisms and stereoselectivities of DABCO‐catalyzed Rauhut–Currier/cyclization reaction of methyl acrylate with 2‐benzoyl‐3‐phenyl‐acrylonitrile
Authors: Li Yan , Du Shiwen 
Published: November 2016

AbstractWith the aid of density functional theory (DFT) calculations, we have investigated the mechanisms and stereoselectivities of the tandem cross Rauhut–Currier/cyclization reaction of methyl acrylate R1 with (E)‐2‐benzoyl‐3‐phenyl‐acrylonitrile R2 catalyzed by a tertiary amine DABCO. The results of the DFT calculations indicate that the favorable mechanism (mechanism A) includes three steps: the first step is the nucleophilic attack of DABCO on R1 to form intermediates Int1 and Int1‐1, the second step is the reaction of Int1 and Int1‐1 with R2 to generate intermediate Int2(SS,RR,SR&RS), and the last step is an intramolecular SN2 process to give the final product P(SS,RR,SR&RS) and release catalyst DABCO. The SN2 substitution is computed to be the rate‐determining step, whereas the second step is the stereoselectivity‐determining step. The present study may be helpful for understanding the reaction mechanism of similar tandem reactions.
Estimating the parameters of system dynamics models using indirect inference
Authors: Hosseinichimeh Niyousha , Rahmandad Hazhir , Jalali Mohammad S. , Wittenborn Andrea K. 
Published: November 2016

AbstractThere is limited methodological guidance for estimating system dynamics (SD) models using datasets common to social sciences that include few data points over time for many units under analysis. Here, we introduce indirect inference, a simulation‐based estimation method that can be applied to common datasets and is applicable to SD models that often include intractable likelihood functions. In this method, the model parameters are found by ensuring that simulated data from the model and available empirical data produce similar auxiliary statistics. The method requires few assumptions about the structure of the model and error‐generating processes and thus can be used in a variety of applications. We demonstrate the method in estimating an SD model of depression and rumination using a panel dataset. The overall results suggest that indirect inference can extend the application of SD models to new topics and leverage common panel datasets to provide unique insights. Copyright © 2016 System Dynamics Society
Synthesis, Structure‐Activity Relationship and Antimicrobial Evaluation of Methyl‐Substituted Tetrazoloquinoline‐Based Pyrazolinethioamides
Authors: Tazeem  , Bhat Abdul Roouf , Han Xin , Athar Fareeda 
Published: November 2016

AbstractA new series of pyrazolinethioamide and intermediate chalcone were synthesized from the tetrazoloqunoline molecule and the effect of these compounds on in‐vitro growth of microorganisms is studied. In‐vitro anti‐microbial activity was performed against S.aureus, S.epidermidis, P.mirabilis and E.coli. A number of analogues exhibited potent activity against all the bacterial strains. The SAR results indicate that the thioamide, methoxy group at C‐4 of phenyl ring and tetrazole unit play key roles for their bacterial inhibitory effect. This is further supported by the molecular modeling study of the crystal structure of PDB: 4Z7 M with compounds 5 b and 5 g. Compound 5 b showed potent antibacterial activity against S.aureus, S.epidermidis and moderate activity against E.coli with MIC values 6.25, 3.125, and 6.25 μg/mL, respectively. Compound 5 g showed potent antibacterial activity against S.epidermidis with MIC value 3.125 μg/mL but moderate activity against P.mirabilis and E. coli. Most promising compounds were tested for cytotoxic study by MTT assay on HepG2 cell line and the results showed that all the compounds offered remarkable >70 % viability up to the concentration of 100 μg/mL.
The Highly Regioselective Halogenation of N‐(8‐quinolinyl)amides on the C‐5 Position with Cuprous Halides Under Mild Conditions
Authors: Ding Junshuai , Li Wanru , Ye Kaiqi , Li Jizhen 
Published: November 2016

AbstractRegioselective halogenation of heteroaromatics via C−H activation is a challenge in organic synthesis. In this paper, we described a simple, mild and highly selective protocol for halogenating C‐5 of N‐(8‐quinolinyl) amides with cuprous halides in the presence of NFSI (N‐Fluorobenzenesulfonimide) at room temperature. The different chloro‐, bromo‐ and iodo‐ substituted N‐(8‐quinolinyl) amides on C‐5 position were obtained respectively in good yields with excellent substrates tolerance.
Temperature Perturbation on Hydrogen Bonding in Aqueous Solutions at Different Amide Concentrations
Authors: Nusrat Mafy Noushaba , Muhibur Rahman M. , Mollah M. Yousuf A. , Susan Md. Abu Bin Hasan 
Published: November 2016

AbstractA series of amides with variation in the number of methyl and amine groups were used as additives of water. Perturbations of water structure by variation of temperature and concentration of urea, formamide, N‐methylformamide, and N,N‐dimethylformamide was systematically analyzed by vibrational spectroscopy. The water absorption band was critically analyzed by 2D‐correlation spectroscopy, its deconvolution and derivative spectra. Degree of perturbation of the water structure was evaluated to provide strong evidence on molecular level interactions, self‐aggregation, and modification of the network of water structure. Clusters of water‐amides were energetically optimized and consequent theoretical vibrational frequencies of C−N and C=O groups of amide were found to be consistent with experimental frequencies. The water structure underwent disruption through formation of hydrogen bond with amide; while self‐aggregated amide and hydrophobic alkyl group assisted formation of ice‐like network around them.
Excellent Electromagnetic Interference Shielding by Graphene‐ MnFe2O4‐Multiwalled Carbon Nanotube Hybrids at Very Low Weight Percentage in Polymer Matrix
Authors: Srivastava Rajesh Kumar , Xavier Priti , Gupta Satyendra Nath , Kar Goutam Prasanna , Bose Suryasarathi , Sood A. K. 
Published: November 2016

AbstractWe report electromagnetic interference (EMI) shielding effectiveness of reduced graphene oxide‐manganese ferrite (RGO‐MnFe2O4) hybrids in presence of multiwalled carbon nanotubes (MWCNTs) as conductive filler in polyvinylidene fluoride (PVDF) matrix. MnFe2O4 nanoparticles and RGO‐MnFe2O4 hybrids were synthesized by a facile one‐step hydrothermal method and different PVDF/RGO‐MnFe2O4 composite films containing fixed amount of MWCNTs (3 wt%) were fabricated by solution blending. The samples were characterized by X‐ray diffraction, Raman spectroscopy, scanning electron and atomic force microscopies and by thermal gravimetric analysis. Excellent absorption and a total EMI shielding (SET) of ca. −38dB at 18 GHz were noted for 5wt% RGO‐MnFe2O4. Interestingly, the storage modulus of this particular composite film showed 3 folds higher modulus as compared to control PVDF film. Our study establishes that simple and economical fabrication method of PVDF/RGO‐MnFe2O4/MWCNTs composite film at very low filler content has a great potential as microwave absorbing material.
One–pot Three–component Reaction of Barbituric acids, Aldehydes and 4‐Hydroxycoumarins: Synthesis of Some Novel Functionalized Furo[2,3‐d]pyrimidines
Authors: Dutta Leema , Bhuyan Pulak J. 
Published: November 2016

AbstractSome novel functionalized furo[2,3‐d]pyrimidines were synthesized via one‐pot three‐component reaction of barbituric acids, aldehydes and 4‐hydroxycoumarins in the presence of iodine as catalyst in dimethyl sulfoxide (DMSO). The reaction involved in a condensation and Michael addition followed by lactone ring opening and intramolecular cyclization process to afford the product in high yield in easy work‐up procedure.
Ultra‐Sonication of ZIF‐67 Crystals Results in ZIF‐67 Nano‐Flakes
Authors: Beyer Sebastian , Prinz Carsten , Schürmann Robin , Feldmann Ines , Zimathies Annett , Blocki Anna M. , Bald Ilko , Schneider Rudolf J. , Emmerling Franziska 
Published: November 2016

AbstractZeolitic Imidazolate Frameworks (ZIFs) are crystalline materials that comprise of metal nodes and Imidazole derivatives as linkers. ZIF‐67 is often used in polymer composite materials e. g. for gas separation membranes. Post‐synthesis treatment of ZIF‐67 crystals with ultrasound leads to unforeseen plasticity that resulted in sintered ZIF‐67 and ZIF‐67 nano‐flakes. Consequently, ultrasound increases the external surface area of ZIF‐67 which might improve e. g. blending with polymers in composite materials. These new morphologies of ZIF‐67 were characterized by transmission electron, scanning electron, and atomic force microscopy. The ultrasound treatment of ZIF‐67 did not result in the formation of an amorphous framework or a meta‐stable crystal structure as indicated by powder x‐ray diffraction. In addition, ultra‐sonicated ZIF‐67 retained the high gas adsorption capacity and pore size compared to synthesized ZIF‐67. The morphological changes are hard to detect with standard analytical methods that are usually utilized for MOF characterization. These findings also suggest that sonochemical treatment of ZIFs leads to structural effects beyond increasing the amount of nucleation clusters during sono‐chemical synthesis, which is currently not addressed in the field.
Ga Modified Zeolite Based Solid Acid Catalyst for Levulinic Acid Production
Authors: Kumar Vijay Bhooshan , Pulidindi Indra Neel , Mishra Rahul Kumar , Gedanken Aharon 
Published: November 2016

AbstractGallium modified zeolite (mordenite), a solid acid catalyst, was prepared using the sonochemical method. The catalyst (Ga@mordenite) was characterized using XRD, SEM, TEM, EDS, FT‐IR, DSC TGA, TPD and XPS analysis. Uniform distribution of Ga on the zeolite surface was confirmed from the SEM‐EDS analysis. The catalyst was further used for the production of levulinic acid (LA) from carbohydrates (glucose, starch, and cellulose) in a hydrothermal process. Reaction conditions (time, 6 h; temperature, 175 °C) for the optimum yield of LA (59.9 wt. %) were deduced. The reaction products were analyzed qualitatively using 13C NMR and quantified using HPLC analysis. Synergistic effect of the Lewis acid sites of Ga3+ generated in situ and the Bronsted acid sites of mordenite were found to be crucial for the activity of Ga@mordenite for the conversion of glucose to levulinic acid.
Use of long bolts for beam‐to‐concrete‐filled rectangular hollow section column joints in seismic‐resistant frames
Authors: Van Long Hoang , Jaspart Jean‐Pierre , Demonceau Jean‐François 
Published: November 2016

AbstractThe research into a specific type of unstiffened extended end‐plate joint used to connect I‐shaped beams to concrete‐filled rectangular hollow section columns is presented in this paper. The main idea is to use long bolts passing through the column to connect the beam end‐plates in order to…

avoid intermediate connecting elements (e.g. a reversed channel) or special bolts (e.g. blind bolts), which are sometimes used in practice, and
improve the resistance and stiffness of the joint when used in seismic‐resistant frames.

Firstly, a test programme was performed within an RFCS European project entitled HSS‐SERF ”High‐Strength Steel in Seismic‐resistant Building Frames“, 2009–2013. The test programme included defining specimens subjected to significant bending moments (and shear) or shear only. Analytical models based on the component approach and aimed at predicting the joint response were then proposed; their validity is demonstrated through comparisons with the test results. Finally, the requirements of EN 1998‐1‐1 related to full‐strength resistance for the proposed joint configuration are discussed, accounting for the actual positions of plastic hinges and the possible individual over‐strength factors for each component.
Reply: Adenosine Producing Mesenchymal Stromal Cells
Authors: Kerkelä Erja 
Published: November 2016

Abstract
Adenosine signaling has been described as one of the many immunosuppressive mechanisms of mesenchymal stromal cells (MSCs). Central players in adenosine signaling are the ectonucleotidases CD39 and CD73, which convert ADP/ATP to AMP and AMP to adenosine, respectively. CD73 is one of the three phenotypic markers of MSCs and thus, highly expressed on MSCs. Instead, there has been conflicting results whether MSCs intrinsically express CD39 or not.
Cell cycle arrest and gene expression profiling of testis in mice exposed to fluoride
Authors: Su Kai , Sun Zilong , Niu Ruiyan , Lei Ying , Cheng Jing , Wang Jundong 
Published: November 2016

ABSTRACTExposure to fluoride results in low reproductive capacity; however, the mechanism underlying the impact of fluoride on male productive system still remains obscure. To assess the potential toxicity in testis of mice administrated with fluoride, global genome microarray and real‐time PCR were performed to detect and identify the altered transcriptions. The results revealed that 763 differentially expressed genes were identified, including 330 up‐regulated and 433 down‐regulated genes, which were involved in spermatogenesis, apoptosis, DNA damage, DNA replication, and cell differentiation. Twelve differential expressed genes were selected to confirm the microarray results using real‐time PCR, and the result kept the same tendency with that of microarray. Furthermore, compared with the control group, more apoptotic spermatogenic cells were observed in the fluoride group, and the spermatogonium were markedly increased in S phase and decreased in G2/M phase by fluoride. Our findings suggested global genome microarray provides an insight into the reproductive toxicity induced by fluoride, and several important biological clues for further investigations. © 2016 Wiley Periodicals, Inc. Environ Toxicol 32: 1558–1565, 2017.
Factors affecting survival of adult female white‐tailed deer after coyote establishment in south Carolina
Authors: Kilgo John C. , Vukovich Mark , Conroy Michael J. , Ray H. Scott , Ruth Charles 
Published: November 2016

ABSTRACTRecent evidence from the southeastern United States of high predation rates by coyotes (Canis latrans) on white‐tailed deer (Odocoileus virginianus) fawns combined with reports of predation on adult female deer have prompted concern among wildlife managers and hunters regarding the effects on deer populations. We examined survival rates and causes of mortality among 138 radiocollared adult female deer over 7 years at the Savannah River Site (SRS) in South Carolina, USA, 2006–2013. Our model‐averaged prediction of annual survival was 0.871 (95% CI = 0.839–0.902) and did not vary among years. The best model describing survival patterns included only month, with survival being lowest during November–December, which coincided with hunting season. Models assessing the effects of harvest and distance from a primary road also received support (ΔAICc < 2.0), but effects of these variables were weak. Although harvest rates were low, harvest was the most frequent cause of mortality (13 of 30; 43%), followed by deer–vehicle collision (8 of 30; 27%). We did not detect predation as a cause of death among our sample; although cause of death for 7 (23%) mortalities was unknown. Even if all unknown mortalities were caused by predation, the overall effect of these mortalities on annual survival was low. Therefore, we conclude that predation by coyotes on adult females was not important in the SRS deer population demography. Managers of southern deer populations wishing to increase population growth by limiting antlerless harvest should be aware that adult female survival may already be high, so limited increases in survival may be expected, particularly if antlerless harvest already is limited. Published 2016. This article is a U.S. Government work and is in the public domain in the USA.
Efficacy and precision of fecal genotyping to estimate coyote abundance
Authors: Gulsby William D. , Killmaster Charlie H. , Bowers John W. , Laufenberg Jared S. , Sacks Benjamin N. , Statham Mark J. , Miller Karl V. 
Published: November 2016

ABSTRACTQuestions concerning the effects on other wildlife species by coyotes (Canis latrans) in recently colonized areas, including the southeastern United States, continue to receive attention in the literature. Coyote abundance estimates, achieved via genetic sampling of feces, can be useful in answering such questions. However, rapid degradation of fecal DNA in humid subtropical climates, like that of the southeastern United States, may limit the efficacy of the technique. To evaluate this hypothesis, we collected and analyzed 434 suspected coyote scats from February 2010 to April 2012 on 2 sites in central Georgia, USA. We quantified seasonal and comprehensive genotyping success, and the effect of sampling effort on precision of closed population abundance estimates. We successfully species‐typed 316 (73%) scats, 219 (69%) of which belonged to coyotes. Of those, 136 (62%) yielded multilocus genotypes. The seasonal probability of genotyping a scat ranged from 0.53 to 0.71. Scats collected during spring were more likely to yield consensus genotypes, but the overall effect of season on genotyping success was minimal. The median CV for model‐averaged (i.e., coyote abundance) using the complete data set was relatively precise (<15%). Precision of abundance estimates decreased with decreasing sampling effort, but CV values remained <20% with up to a 25% reduction in effort. Our findings related to genotyping success demonstrate noninvasive genetic sampling of feces is a promising technique for estimating coyote abundance in humid subtropical climates. Combined with our results regarding sampling effort, these findings can aid in designing surveys capable of achieving desired objectives in similar environments. © 2016 The Wildlife Society.
Modeling, signaling and cytoskeleton dynamics: integrated modeling‐experimental frameworks in cell migration
Authors: Sun Meng , Zaman Muhammad H. 
Published: November 2016

Cell migration is a complex and multistep process involved in homeostasis maintenance, morphogenesis, and disease development, such as cancer metastasis. Modeling cell migration and the relevant cytoskeleton dynamics have profound implications for studying fundamental development and disease diagnosis. This review focuses on some recent models of both cell migration and migration‐related cytoskeleton dynamics, addressing issues such as the difference between amoeboid and mesenchymal migration modes, and between single‐cell migration and collective cell migration. The review also highlights the computational integration among variable external cues, especially the biochemical and mechanical signaling that affects cell migration. Finally, we aim to identify the gaps in our current knowledge and potential strategies to develop integrated modeling–experimental frameworks for multiscale behavior integrating gene expression, cell signaling, mechanics, and multicellular dynamics. WIREs Syst Biol Med 2017, 9:e1365. doi: 10.1002/wsbm.1365This article is categorized under:

Models of Systems Properties and Processes > Cellular Models
Biological Mechanisms > Cell Signaling
Analytical and Computational Methods > Computational Methods
Neurology Health Advocacy Curriculum: Needs Assessment, Curricular Content and Underlying Components
Authors: Abuzinadah Ahmad Rida , Cooke Lara 
Published: November 2016

AbstractBackground: Lack of a health advocacy curriculum and clarity are obstacles for effectively teaching neurology health advocacy (NHA) to neurology residents. Our purpose is to assess the need and develop content for a NHA curriculum and to describe its underlying components. Methods: This is a cross-sectional study with two steps. In step one, neurologists and neurology residents at University of Calgary were surveyed about their perception of teaching NHA and asked to rank 56 neurological diseases on a Likert scale based on how well they lend themselves to teaching health advocacy. In step two, curricular items were developed for the top five neurological diseases, using a modified Delphi procedure. The reliability of the survey instrument was determined by Cronbach’s alpha. Exploratory factor analysis was used to identify the underlying components of NHA. Results: Forty-six neurologists and 14 neurology residents were surveyed, with a response rate of 88.33%. Fifty-six percent of neurologists and 85% of residents believe that NHA curriculum is needed. The top five neurological presentations, that lend themselves easily to teaching NHA were: stroke/transient ischemic attacks, alcoholism, epilepsy, Alzheimer’s disease, and multiple sclerosis. The survey instrument reliability was 0.97. Exploratory factor analysis revealed four factors that can explain the variability in the survey instrument: multidisciplinary approach to neurological disorders, prevention of recurrence of neurological disease, collaboration with other medical subspecialties, and communication with professions outside the medical field. Conclusion: Neurologists’ and residents’ responses support that NHA curriculum is needed. Four components of NHA were identified that can be used for teaching NHA as well as health advocacy in general practice.