bluuebunny/crossref_metadata_2025_split huggingface dataset:
Oxidative Dehydrogenation of n‐Octane over Niobium‐Doped NiAl2O4: An Example of Beneficial Coking in Catalysis over Spinel
Authors: Farahani Majid D. , Dasireddy Venkata D. B. C. , Friedrich Holger B. 
Published: March 2018

AbstractNiAl2O4‐based materials are known as enhanced catalysts for several catalytic applications that have coke deposition in common. In this study, Nb as a dopant was found to occupy the octahedral sites of the spinel preferably. As a result, the cation distribution was altered between the two sub‐lattices of the cubic spinel. Therefore, ordered modifications of nickel migration, electronic profile, redox properties and surface textures were observed for these catalysts. Also, coke deposition over these catalysts was controlled using Nb doping and found to modify the original features of the fresh catalysts and lower their crystallite sizes. This study suggests reasons why NiAl2O4 spinel performs so well in the majority of the high‐temperature catalytic processes that suffer from coke deposition.
Can we beat overfitting?—A closer look at Cloarec's PLS algorithm
Authors: M. Sousa Pedro F. , Åberg K. Magnus 
Published: March 2018

AbstractRandom noise has been addressed as a cause of overfitting in partial least squares regression. A previous study pinpointed that one of the sources of overfitting resides in the calculation of scores due to the accumulation of noise in the diagonal of the variance‐covariance matrix, and a modified partial least squares regression was proposed with the removal of this diagonal prior to the score calculation. Here, a further modification of the NIPALS algorithm is proposed, with the same ability to overcome overfitting due to noise, but algebraically more similar to the original NIPALS. The results indicate that it is possible to get more reliable auto‐predictionR2with a cross‐validation performance close to that of the original NIPALS algorithm.
High‐throughput statistical screening of antiinfective peptides from natural antibacterial protein repertoire: Chemometric prediction, molecular modeling, and susceptibility analysis
Authors: Sun Guangmei , Leng Liyun , Wang Xiaocui 
Published: March 2018

AbstractAntibiotic‐resistant bacterial infection (ARBI) is one of the most serious global public health threats. Antiinfective peptides (AIPs) have been recognized as a promising alternative to traditional antibiotics, which can effectively combat the ARBI in a distinct mechanism. In the current study, we attempt to discover new and potent AIPs from the natural antibacterial protein repertoire. Hundreds of antibacterial proteins with sequence length > 50 amino acids are manually curated from literatures and databases, which are then broken into a large pool of 12‐mer peptide fragments. In the procedure, a high‐throughput statistical screening strategy that integrates machine learning, chemometic prediction, and molecular modeling is employed to computationally identify 8 promising AIP hits from the fragment pool, of which 5 are determined by susceptibility test to possess a moderate or high potency against human pathogenic bacteria (20 μg/mL < minimum inhibitory concentration < 90 μg/mL), while the other 3 have only a low or no antibacterial activity (minimum inhibitory concentration > 100 μg/mL). Conformational analysis characterizes that the active AIPs are almost α‐helical (helical rate > 50%), carry many positive charges (net charge > +3), and exhibit an amphipathic profile. Dynamic simulation of a representative membrane‐AIP interaction reveals that the peptide can fluctuate nearby the membrane surface and use its cationic side chains to directly interact with and tightly bind to the anionic hydrophilic layer of bacterial outer membrane.
A Highly Sensitive Fluorogenic Probe for Imaging Glycoproteins and Mucine Activity in Live Cells in the Near‐Infrared Region
Authors: Samaniego Lopez Cecilia , Hebe Martínez Jimena , Uhrig María Laura , Coluccio Leskow Federico , Spagnuolo Carla Cecilia 
Published: March 2018

AbstractA novel fluorescent molecular probe is reported, which is able to detect glycoproteins, especially mucins, with high sensitivity and with a turn‐on response along with a large Stokes shift (>130 nm), within the biologically active window. The probe contains an aminotricarbocyanine as the fluorescent reporter with a linked benzoboroxole as the recognition unit, which operates through a dynamic covalent reaction between the boronic hemiester residue of the receptor and cis‐diols of the analyte. The superior selectivity of the probe is displayed by the labeling of mucins present in Calu‐3 cells. The new benzoboroxole fluorescent derivative gathers together key properties to make it a highly rated molecular probe: specificity, excellent solubility in water, and off–on near infrared emission. This probe is expected to be an excellent tool for imaging intracellular mucin to evaluate mucus‐related diseases as well as a sensing strategy towards glycosylated structures with a high potential for theranostics approaches in biological samples.
UDP‐GlcNAc Analogues as Inhibitors of O‐GlcNAc Transferase (OGT): Spectroscopic, Computational, and Biological Studies
Authors: Ghirardello Mattia , Perrone Daniela , Chinaglia Nicola , Sádaba David , Delso Ignacio , Tejero Tomas , Marchesi Elena , Fogagnolo Marco , Rafie Karim , van Aalten Daan M. F. , Merino Pedro 
Published: March 2018

AbstractA series of glycomimetics of UDP‐GlcNAc, in which the β‐phosphate has been replaced by either an alkyl chain or a triazolyl ring and the sugar moiety has been replaced by a pyrrolidine ring, has been synthesized by the application of different click‐chemistry procedures. Their affinities for human O‐GlcNAc transferase (hOGT) have been evaluated and studied both spectroscopically and computationally. The binding epitopes of the best ligands have been determined in solution by means of saturation transfer difference (STD) NMR spectroscopy. Experimental, spectroscopic, and computational results are in agreement, pointing out the essential role of the binding of β‐phosphate. We have found that the loss of interactions from the β‐phosphate can be counterbalanced by the presence of hydrophobic groups at a pyrroline ring acting as a surrogate of the carbohydrate unit. Two of the prepared glycomimetics show inhibition at a micromolar level.
Investigating the efficiency of gas re‐injection process of an oil field using combined integrated field simulation and intelligent proxy model application
Authors: Saeedi Dehaghani Amir Hossein , Rahimi Reza 
Published: March 2018

AbstractIntegrated asset modelling is a novel method to overcome the limitations associated with using individual models. This method integrates all the individual models of a field into a single model that relates all the sub‐models using proper boundary conditions. Reservoir, wells, surface, and economic models of an oil reservoir, under gas re‐injection, are integrated. The main goal of this study is to propose a novel approach in integrated asset modelling. An integrated model of a field is used to study how gas must be distributed among injection wells. Another aim of this study is to understand the effects of 4 input parameters on the Net Present Value (NPV) of the field. The input variables are: oil production rate, gas injection rate, and the distribution of gas between injection wells. A comprehensive model of a field was built. Using the experimental design results, a neuro‐fuzzy logic network was developed. The proxy model predicted the simulation outputs with a reasonable accuracy. The effects of input variables were studied. Oil production has an optimum value of 6050 STBD per well. The optimum fractions of injected gas for injection wells 1 and 2 are 0.4 and 0.6 of total injected gas, respectively. This means that 40 % of the total injection gas must be injected to well 1 to have the maximum NPV. The greater the gas injection rate, the higher NPV is.
Detailed CFD modelling of fast pyrolysis of different biomass types in fluidized bed reactors
Authors: Eri Qitai , Wang Baolu , Peng Jing , Zhao Xinjun , Li Ting 
Published: March 2018

AbstractIn the present study, an Eulerian‐Eulerian computational fluid dynamics (CFD) model, combined with a comprehensive biomass reaction scheme, was used to simulate fast pyrolysis of four different biomass types in the fluidized bed reactors. The study focuses on the influence of biomass components of different biomass types on the yields, formations, and contents of compositions of pyrolysis products. The result showed that the bio‐oil yield of cellulose‐rich biomass was higher than other biomass types, and char was mainly produced by the fast pyrolysis of LIG‐C of biomass. Moreover, the contents of bio‐oil components were affected by the fast pyrolysis of biomass components. Further, the energy recovery coefficient (ERC) of bio‐oil obtained from pyrolysis of different biomass types was also calculated and analyzed in this paper.
Distinct sites in tropomyosin specify shared and isoform‐specific regulation of myosins II and V
Authors: Barua Bipasha , Sckolnick Maria , White Howard D. , Trybus Kathleen M. , Hitchcock‐DeGregori Sarah E. 
Published: March 2018

AbstractMuscle contraction, cytokinesis, cellular movement, and intracellular transport depend on regulated actin‐myosin interaction. Most actin filaments bind one or more isoform of tropomyosin, a coiled‐coil protein that stabilizes the filaments and regulates interactions with other actin‐binding proteins, including myosin. Isoform‐specific allosteric regulation of muscle myosin II by actin‐tropomyosin is well‐established while that of processive myosins, such as myosin V, which transport organelles and macromolecules in the cell periphery, is less certain. Is the regulation by tropomyosin a universal mechanism, the consequence of the conserved periodic structures of tropomyosin, or is it the result of specialized interactions between particular isoforms of myosin and tropomyosin? Here, we show that striated muscle tropomyosin, Tpm1.1, inhibits fast skeletal muscle myosin II but not myosin Va. The non‐muscle tropomyosin, Tpm3.1, in contrast, activates both myosins. To decipher the molecular basis of these opposing regulatory effects, we introduced mutations at conserved surface residues within the six periodic repeats (periods) of Tpm3.1, in positions homologous or analogous to those important for regulation of skeletal muscle myosin by Tpm1.1. We identified conserved residues in the internal periods of both tropomyosin isoforms that are important for the function of myosin Va and striated myosin II. Conserved residues in the internal and C‐terminal periods that correspond to Tpm3.1‐specific exons inhibit myosin Va but not myosin II function. These results suggest that tropomyosins may directly impact myosin function through both general and isoform‐specific mechanisms that identify actin tracks for the recruitment and function of particular myosins.
Discovery of Benzimidazole–Quinolone Hybrids as New Cleaving Agents toward Drug‐Resistant Pseudomonas aeruginosa DNA
Authors: Wang Ya‐Nan , Bheemanaboina Rammohan R. Yadav , Gao Wei‐Wei , Kang Jie , Cai Gui‐Xin , Zhou Cheng‐He 
Published: March 2018

AbstractA series of benzimidazole–quinolone hybrids as new potential antimicrobial agents were designed and synthesized. Bioactive assays indicated that some of the prepared compounds exhibited potent antibacterial and antifungal activities. Notably, 2‐fluorobenzyl derivative 5 b (ethyl 7‐chloro‐6‐fluoro‐1‐[[1‐[(2‐fluorophenyl)methyl]benzimidazol‐2‐yl]methyl]‐4‐oxo‐quinoline‐3‐carboxylate) showed remarkable antimicrobial activity against resistant Pseudomonas aeruginosa and Candida tropicalis isolated from infected patients. Active molecule 5 b could not only rapidly kill the tested strains, but also exhibit low toxicity toward Hep‐2 cells. It was more difficult to trigger the development of bacterial resistance of P. aeruginosa against 5 b than that against norfloxacin. Molecular docking demonstrated that 5 b could effectively bind with topoisomerase IV–DNA complexes, and quantum chemical studies theoretically elucidated the good antimicrobial activity of compound 5 b. Preliminary experimental reaction mechanism exploration suggested that derivative 5 b could not intercalate into DNA isolated from drug‐resistant P. aeruginosa, but was able to cleave DNA effectively, which might further block DNA replication to exert powerful bioactivities. In addition, compound 5 b is a promising antibacterial agent with membrane disruption abilities.
Childhood adverse life events, disordered eating, and body mass index in US Military service members
Authors: Bakalar Jennifer L. , Barmine Marissa , Druskin Lindsay , Olsen Cara H. , Quinlan Jeffrey , Sbrocco Tracy , Tanofsky‐Kraff Marian 
Published: March 2018

AbstractObjectiveUS service members appear to be at high‐risk for disordered eating. Further, the military is experiencing unprecedented prevalence of overweight and obesity. US service members also report a high prevalence of childhood adverse life event (ALE) exposure. Despite consistent links between early adversity with eating disorders and obesity, there is a dearth of research examining the association between ALE exposure and disordered eating and weight in military personnel.MethodAn online survey study was conducted in active duty personnel to examine childhood ALE history using the Life Stressor Checklist ‐ Revised, disordered eating using the Eating Disorder Examination ‐ Questionnaire total score, and self‐reported body mass index (BMI, kg/m2).ResultsAmong 179 respondents, multiple indices of childhood ALE were positively associated with disordered eating. Traumatic childhood ALE and subjective impact of childhood ALE were associated with higher BMI and these associations were mediated by disordered eating.DiscussionFindings support evaluating childhood ALE exposure among service members with disordered eating and weight concerns. Moreover, findings support the need for prospective research to elucidate these relationships.
Variable domain N‐linked glycosylation and negative surface charge are key features of monoclonal ACPA: Implications for B‐cell selection
Authors: Lloyd Katy A. , Steen Johanna , Amara Khaled , Titcombe Philip J. , Israelsson Lena , Lundström Susanna L. , Zhou Diana , Zubarev Roman A. , Reed Evan , Piccoli Luca , Gabay Cem , Lanzavecchia Antonio , Baeten Dominique , Lundberg Karin , Mueller Daniel L. , Klareskog Lars , Malmström Vivianne , Grönwall Caroline 
Published: March 2018

AbstractAutoreactive B cells have a central role in the pathogenesis of rheumatoid arthritis (RA), and recent findings have proposed that anti‐citrullinated protein autoantibodies (ACPA) may be directly pathogenic. Herein, we demonstrate the frequency of variable‐region glycosylation in single‐cell cloned mAbs. A total of 14 ACPA mAbs were evaluated for predicted N‐linked glycosylation motifs in silico, and compared to 452 highly‐mutated mAbs from RA patients and controls. Variable region N‐linked motifs (N‐X‐S/T) were strikingly prevalent within ACPA (100%) compared to somatically hypermutated (SHM) RA bone marrow plasma cells (21%), and synovial plasma cells from seropositive (39%) and seronegative RA (7%). When normalized for SHM, ACPA still had significantly higher frequency of N‐linked motifs compared to all studied mAbs including highly mutated HIV broadly‐neutralizing and malaria‐associated mAbs. The Fab glycans of ACPA‐mAbs were highly sialylated, contributed to altered charge, but did not influence antigen binding. The analysis revealed evidence of unusual B‐cell selection pressure and SHM‐mediated decrease in surface charge and isoelectric point in ACPA. It is still unknown how these distinct features of anti‐citrulline immunity may have an impact on pathogenesis. However, it is evident that they offer selective advantages for ACPA+ B cells, possibly through non‐antigen driven mechanisms.
Milk Fat Globule in Ruminant: Major and Minor Compounds, Nutritional Regulation and Differences Among Species
Authors: Bernard Laurence , Bonnet Muriel , Delavaud Carole , Delosière Mylène , Ferlay Anne , Fougère Hélène , Graulet Benoît 
Published: March 2018

Recent knowledge is presented on the composition of ruminant milk fat fractions and the nutritional strategies known to alter their amount. The development of lipidomic and proteomic analyses has allowed for the characterization of minor components, such as proteins, liposoluble vitamins, and phospholipids of the milk fat globule (MFG), in addition to the triacylglycerols (TAG), which are the major constituents of the MFG core. Few differences in these components among ruminant species exist, and they have been outlined mainly on the fatty acids (FA) profile of the TAG, whereas comparative data are still lacking on vitamins and proteins. The effects of dietary treatments enriched in n‐3 polyunsaturated FA (PUFA) on the composition of the milk fat fraction are explored. In particular, pasture and plant oilseeds increase milk n‐3 PUFA and cis‐9,trans‐11 CLA and decrease saturated FA, whereas data with new feed resources, such as algae, are still rare. The peculiarities of the response of the milk fat to diets that induce a milk fat depression in cows but in lesser extent in small ruminants are described. The potential effects of polar lipids, proteins, and liposoluble vitamins of the MFG on human health are reviewed, highlighting the nutraceutical properties of milk.Practical Applications: This review provides an overview of the different components of the milk fat fraction in ruminant species and on nutritional strategies to alter their amounts to improve the nutritional quality of milk. Furthermore, this review presents recent data on species peculiarities of the milk fat fraction composition and of its response to nutritional factors, which offers a promising model to identify news levers of regulation of this fraction and foster the identification of new feeding strategies to better control milk fat composition and feed efficiency.This review synthesizes data on the composition of the milk fat fraction in ruminant species, reports advances in nutritional strategies to alter their amounts and species‐specific responses to nutrition, as well as the potential effects on human health of the major and minor components of this fraction.
Comparison between centrifugal partition chromatography and preparative liquid chromatography as first dimensions in off‐line two‐dimensional separation: Application to the isolation of multi‐targeted compounds from Edelweiss plant
Authors: Marlot Léa , Batteau Magali , Faure Karine 
Published: March 2018

AbstractPreparative two‐dimensional chromatography is gaining interest in the elucidation of complex samples as it allows the recovery of a large number of molecules without the risks inherent to tedious multi‐step sample preparation. While the second dimension is often selected to be liquid chromatography, it may be of interest to compare the specificities of two different techniques, namely liquid chromatography and centrifugal partition chromatography, to be used as first dimension. A fair comparison between off‐line CPCxLC and prepLCxLC in selective comprehensive mode for preparative purposes is carried out in this study, illustrated by the isolation of five compounds from high‐value Edelweiss plant. The method development of each configuration is achieved on laboratory scale instruments. The quality of separation is compared using 2D‐contour plots. The prepLCxLC exhibits a large separation space that leads to an overall large peak capacity, which is of great interest for complex samples. But its limited loading capacity involves a large number of 2D runs increasing the running costs for preparative purposes. On the other hand, CPCxLC provides a low peak capacity due to the poor efficiency provided by CPC. However, this liquid‐liquid technique can be finely tuned to generate a high selectivity, decreasing the number of runs necessary to produce a limited number of target solutes.
Three in one: β‐cyclodextrin, nanohydroxyapatite, and a nitrogen‐rich polymer integrated into a new flame retardant for poly (lactic acid)
Authors: Vahabi Henri , Shabanian Meisam , Aryanasab Fezzeh , Laoutid Fouad , Benali Samira , Saeb Mohammad Reza , Seidi Farzad , Kandola Baljinder K. 
Published: March 2018

SummaryA new halogen‐free flame retardant was developed by integrating β‐cyclodextrin, triazin ring, and nanohydroxyapatite (BSDH) into a hybrid system. A β‐cyclodextrin was grafted to a commercially available SABO®STAB UV94 via an aromatic deanhydrate. The BSDH was prepared in situ in the presence of β‐cyclodextrin‐grafted nitrogen‐rich precursor. The resulting hybrid was applied as a flame retardant for poly(lactic acid) (PLA) and compared for performance with ammonium polyphosphate (APP). PLA composites containing BSDH and APP, individually or simultaneously, were examined for thermal degradation and flammability by TGA, cone calorimeter, and pyrolysis‐combustion flow calorimetry. TGA results confirmed enhancement of thermal stability of PLA with assistance of BSDH compared to APP. The gases evolved during thermal degradation were assessed by a thermogravimetric analysis and Fourier infrared spectroscopy device. APP revealed catalytic effect to initiate PLA degradation, while BSDH continued to release some gases at elevated temperatures. The flame retardancy of PLA/APP/BSDH blend containing only 10 wt.% of additives was significantly improved. In cone calorimetric tests, a significant fall in peak of heat release rate was observed for this sample, 49% more than that of neat PLA, which was indicative of more gas and condensed phase reflected in more char residue. The corresponding PLA/APP sample, however, showed 17% improvement, as compared to neat PLA. Also, total heat release rate of PLA/APP/BSDH was 45 MJ.m−2, whereas those of PLA and PLA/APP were 89 and 65 MJ.m−2, respectively. BSDH and APP showed a synergistic effect on improving the flame retardancy of PLA composites.
Geochemistry and 40Ar/39Ar geochronology of the Nandurbar‐Dhule mafic dyke swarm: Dyke‐sill‐flow correlations and stratigraphic development across the Deccan flood basalt province
Authors: Sheth Hetu , Vanderkluysen Loÿc , Demonterova Elena I. , Ivanov Alexei V. , Savatenkov Valery M. 
Published: March 2018

The ENE‐WSW‐trending Nandurbar‐Dhule swarm is the best developed tholeiitic dyke swarm in the Deccan Traps. We obtained 40Ar/39Ar ages of 67.06 ± 0.60, 67.49 ± 0.89, and 63.43 ± 0.48 Ma (2σ internal errors) on three of its largest dykes (36–79 km long), indicating that swarm emplacement spanned ≥2.5 million years under regional crustal extension. Our Sr‐Nd‐Pb isotopic data, combined with previously available geochemical data, identify multiple magma injections in some dykes and also identify probable feeder dykes of some lavas in the lower Western Ghats sequence and in Saurashtra, each ~200 km away. Several dykes are compositionally distinct from hitherto analysed lavas; >50% of the analysed Nandurbar‐Dhule dykes are isotopically like the Mahabaleshwar and Panhala formations of the upper Western Ghats sequence, covering a very narrow isotopic range, but have the distinctive chemical signatures of the high‐TiO2 Kolhapur Unit of the southernmost Western Ghats. These dykes thus possess a unique combination of isotopic and chemical characteristics not hitherto known in Deccan tholeiites, cross‐combining features of different eruptive units in the Wai Subgroup of the Western Ghats. This new, “Nandurbar‐type” chemical‐isotopic flavour is however frequently observed in dykes, sills, and lavas in the Pachmarhi, Shahdol, and Mandla areas 450–600 km to the east, and in Deccan‐age dykes cutting through the Early Cretaceous Rajmahal Traps of eastern India. Varied geochemical evidence indicates that the northern and northeastern Deccan lava stratigraphy (such as the Pavagadh section and the Pachmarhi‐Shahdol‐Jabalpur‐Mandla areas) is largely independent of the Western Ghats lava stratigraphy.