bluuebunny/crossref_metadata_2025_split huggingface dataset:
Reaction of Ni2+ and SnS as a Way to Form Ni@SnS and Sn2Ni3S2 Nanocrystals: Control of Product Formation and Shape
Authors: Rommel Stefan Michael , Weihrich Richard 
Published: June 2015

AbstractReductive diffusion of Ni2+ into SnS particles was shown to selectively form Sn2Ni3S2, hybrid, or even core‐shell Ni@SnS, Ni1.523Sn, and Ni3S2, by tuning the reaction conditions at low temperatures. The mechanism of Ni2+ reduction and diffusion into SnS was observed in ethylene glycol, which served both as solvent and reducing agent. Tuning of reaction temperature and duration, morphology of the template SnS, and the application of ethylenediamine as supporting chelating agent, influence the formation of the final products. Their formation was controlled by carefully adjusting redox and equilibrium reactions. The products were characterized by X‐ray diffraction (XRD), scanning electron microscopy (SEM), and energy dispersive X‐ray spectroscopy analysis (EDX).
Size Effect of Graphene Oxide on Modulating Amyloid Peptide Assembly
Authors: Wang Jie , Cao Yunpeng , Li Qiang , Liu Lei , Dong Mingdong 
Published: June 2015

AbstractProtein misfolding and abnormal assembly could lead to aggregates such as oligomer, proto‐fibril, mature fibril, and senior amyloid plaques, which are associated with the pathogenesis of many amyloid diseases. These irreversible amyloid aggregates typically form in vivo and researchers have been endeavoring to find new modulators to invert the aggregation propensity in vitro, which could increase understanding in the mechanism of the aggregation of amyloid protein and pave the way to potential clinical treatment. Graphene oxide (GO) was shown to be a good modulator, which could strongly control the amyloidosis of Aβ (33–42). In particular, quartz crystal microbalance (QCM), circular dichroism (CD) spectroscopy, and atomic force microscopy (AFM) measurements revealed the size‐dependent manner of GO on modulating the assembly of amyloid peptides, which could be a possible way to regulate the self‐assembled nanostructure of amyloid peptide in a predictable manner.
Enantioselective Arylation of N‐Tosylimines by Phenylboronic Acid Catalysed by a Rhodium/Diene Complex: Reaction Mechanism from Density Functional Theory
Authors: Sieffert Nicolas , Boisson Julien , Py Sandrine 
Published: June 2015

AbstractA DFT study of the reaction mechanism of the rhodium‐catalysed enantioselective arylation of (E)‐N‐propylidene‐4‐methyl‐benzenesulfonamide by phenylboronic acid [Lin et al J. Am. Chem. Soc.­ 2011, 133, 12394] is reported. The catalyst ([{Rh(OH)(diene)}2]) includes a chiral diene ligand and the reaction is conducted in 1,4‐dioxane in the presence of drying agents (4 Å molecular sieves). Because phenylboronic acid is in equilibrium with phenylboroxin and water under the reaction conditions, three catalytic cycles are proposed that differ in the way the transmetallation and the release of the product are brought about, depending on the availability of phenylboronic acid, water and boroxin in the reaction medium. Based on computations, a new mechanism for the title reaction is proposed, in which phenylboronic acid plays the double role of “aryl source” and proton donor. This path does not require the presence of adventitious water molecules, in keeping with a reaction conducted in a dry medium. Comparisons with the generally accepted mechanism for arylation of enones proposed by Hayashi and co‐workers (J. Am. Chem. Soc.­ 2002, 124, 5052) show that the latter mechanism is less favourable and is not expected to operate in the case of the N‐tosylimine substrate considered herein. Finally, the possibility that phenylboroxin is the aryl source has also been investigated, but is not found to be competitive.
Evaluation of (4‐Arylpiperidin‐1‐yl)cyclopentanecarboxamides As High‐Affinity and Long‐Residence‐Time Antagonists for the CCR2 Receptor
Authors: Vilums Maris , Zweemer Annelien J. M. , Dilanchian Arian , van Veldhoven Jacobus P. D. , de Vries Henk , Brussee Johannes , Saunders John , Stamos Dean , Heitman Laura H. , IJzerman Adriaan P. 
Published: June 2015

AbstractAnimal models suggest that the chemokine ligand 2/CC‐chemokine receptor 2 (CCL2/CCR2) axis plays an important role in the development of inflammatory diseases. However, CCR2 antagonists have failed in clinical trials because of a lack of efficacy. We previously described a new approach for the design of CCR2 antagonists by the use of structure–kinetics relationships (SKRs). Herein we report new findings on the structure–affinity relationships (SARs) and SKRs of the reference compound MK‐0483, its diastereomers, and its structural analogues as CCR2 antagonists. The SARs of the 4‐arylpiperidine group suggest that lipophilic hydrogen‐bond‐accepting substituents at the 3‐position are favorable. However, the SKRs suggest that a lipophilic group with a certain size is desired [e.g., 3‐Br: Ki=2.8 nM, residence time (tres)=243 min; 3‐iPr: Ki=3.6 nM, tres=266 min]. Alternatively, additional substituents and further optimization of the molecule, while keeping a carboxylic acid at the 3‐position, can also prolong tres; this was most prominently observed in MK‐0483 (Ki=1.2 nM, tres=724 min) and a close analogue (Ki=7.8 nM) with a short residence time.
Target Fishing by Cross‐Docking to Explain Polypharmacological Effects
Authors: Patel Hitesh , Lucas Xavier , Bendik Igor , Günther Stefan , Merfort Irmgard 
Published: June 2015

AbstractDrugs may have polypharmacological phenomena, that is, in addition to the desired target, they may also bind to many undesired or unknown physiological targets. As a result, they often exert side effects. In some cases, off‐target interactions may lead to drug repositioning or to explaining a drug’s mode of action. Herein we present an in silico approach for target fishing by cross‐docking as a method to identify new drug–protein interactions. As an example and proof of concept, this method predicted the peroxisome proliferator‐activated receptor (PPAR)‐γ as a target of ethacrynic acid, which may explain the hyperglycemic effect brought on by this molecule. The antagonistic effect of ethacrynic acid on PPAR‐γ was validated in a transient transactivation assay using human HEK293 cells. The cross‐docking approach also predicted the potential mechanisms of many other drug side effects and discloses new drug repositioning opportunities. These putative interactions are described herein, and can be readily used to discover therapeutically relevant drug effects.
Binding Mode of Acetylated Histones to Bromodomains: Variations on a Common Motif
Authors: Marchand Jean‐Rémy , Caflisch Amedeo 
Published: June 2015

AbstractBromodomains, epigenetic readers that recognize acetylated lysine residues in histone tails, are potential drug targets in cancer and inflammation. Herein we review the crystal structures of human bromodomains in complex with histone tails and analyze the main interaction motifs. The histone backbone is extended and occupies, in one of the two possible orientations, the bromodomain surface groove lined by the ZA and BC loops. The acetyl‐lysine side chain is buried in the cavity between the four helices of the bromodomain, and its oxygen atom accepts hydrogen bonds from a structural water molecule and a conserved asparagine residue in the BC loop. In stark contrast to this common binding motif, a large variety of ancillary interactions emerge from our analysis. In 10 of 26 structures, a basic side chain (up to five residues up‐ or downstream in sequence with respect to the acetyl‐lysine) interacts with the carbonyl groups of the C‐terminal turn of helix αB. Furthermore, the complexes reveal many heterogeneous backbone hydrogen bonds (direct or water‐bridged). These interactions contribute unselectively to the binding of acetylated histone tails to bromodomains, which provides further evidence that specific recognition is modulated by combinations of multiple histone modifications and multiple modules of the proteins involved in transcription.
Fluorescence Dynamics of Monocyclodextrin– and Bis(thiol‐cyclodextrin)–Coumarin C153 Complexes
Authors: Trencanova Marianna Gregova , Jane Eduard , Szocs Vojtech , Halaszova Sona , Jerigova Monika , Haizer Ludovit , Velic Dusan 
Published: June 2015

AbstractThe solvation and confinement of coumarin C153 within supramolecular host/guest complexes based on β‐cyclodextrin (β‐CD) and 6‐deoxy‐6‐thio‐β‐cyclodextrin (β‐CD‐SH) in water are studied by fluorescence spectroscopy. For β‐CD/C153, the 1:1 complex is proposed, and for β‐CD‐SH/C153 both the 1:1 and 2:1 complexes are believed to be formed. The 2:1 β‐CD‐SH/C153 complex has an association constant of 4.2×105 M−1 and a C153 population of 82 %, which are interestingly high values, indicating that the proposed β‐CD‐SH dimers structure are connected by covalent disulfide bonds; this is supported by mass spectrometry. Solvation related to fast hydrogen‐bond rearrangement as a part of fluorescence relaxation is determined by the ultrafast components of time‐resolved spectroscopy to be 3 and 7 ps for the 1:1 β‐CD/C153 and 2:1 β‐CD‐SH/C153 complexes, respectively.
Optimal control of a single‐phase H‐bridge DC–AC inverter
Authors: Miladi Yosra , Feki Moez , Derbel Nabil 
Published: June 2015

SummaryThe control of switched power converters has been mostly accomplished using pulse width modulation (PWM). Under this type of control, it has been shown in literature that DC–AC current mode single‐phase inverter may exhibit chaotic behavior if the proportional controller of the PWM modulator is badly tuned. In this work, we present a novel method to control the inverter using an optimal control approach. Our method consists in defining the switching instances in order to achieve the reference current with minimum error. To illustrate the efficiency of our proposed method, numerical simulations and comparison with the proportional and integral controller as well as to the proportional and resonant controller are presented. Copyright © 2015 John Wiley & Sons, Ltd.
Experience‐dependent plasticity of dendritic spines of layer 2/3 pyramidal neurons in the mouse cortex
Authors: Ma Lei , Qiao Qian , Tsai Jin‐Wu , Yang Guang , Li Wei , Gan Wen‐Biao 
Published: June 2015

ABSTRACTPrevious studies have shown that sensory and motor experiences play an important role in the remodeling of dendritic spines of layer 5 (L5) pyramidal neurons in the cortex. In this study, we examined the effects of sensory deprivation and motor learning on dendritic spine remodeling of layer 2/3 (L2/3) pyramidal neurons in the barrel and motor cortices. Similar to L5 pyramidal neurons, spines on apical dendrites of L2/3 pyramidal neurons are plastic during development and largely stable in adulthood. Sensory deprivation via whisker trimming reduces the elimination rate of existing spines without significant effect on the rate of spine formation in the developing barrel cortex. Furthermore, we show that motor training increases the formation and elimination of dendritic spines in the primary motor cortex. Unlike L5 pyramidal neurons, however, there is no significant difference in the rate of spine formation between sibling dendritic branches of L2/3 pyramidal neurons. Our studies indicate that sensory and motor learning experiences have important impact on dendritic spine remodeling in L2/3 pyramidal neurons. They also suggest that the rules governing experience‐dependent spine remodeling are largely similar, but not identical, between L2/3 and L5 pyramidal neurons. © 2015 Wiley Periodicals, Inc. Develop Neurobiol 76: 277–286, 2016
Exploring seascape genetics and kinship in the reef sponge Stylissa carteri in the Red Sea
Authors: Giles Emily C. , Saenz‐Agudelo Pablo , Hussey Nigel E. , Ravasi Timothy , Berumen Michael L. 
Published: June 2015

AbstractA main goal of population geneticists is to study patterns of gene flow to gain a better understanding of the population structure in a given organism. To date most efforts have been focused on studying gene flow at either broad scales to identify barriers to gene flow and isolation by distance or at fine spatial scales in order to gain inferences regarding reproduction and local dispersal. Few studies have measured connectivity at multiple spatial scales and have utilized novel tools to test the influence of both environment and geography on shaping gene flow in an organism. Here a seascape genetics approach was used to gain insight regarding geographic and ecological barriers to gene flow of a common reef sponge, Stylissa carteri in the Red Sea. Furthermore, a small‐scale (<1 km) analysis was also conducted to infer reproductive potential in this organism. At the broad scale, we found that sponge connectivity is not structured by geography alone, but rather, genetic isolation in the southern Red Sea correlates strongly with environmental heterogeneity. At the scale of a 50‐m transect, spatial autocorrelation analyses and estimates of full‐siblings revealed that there is no deviation from random mating. However, at slightly larger scales (100–200 m) encompassing multiple transects at a given site, a greater proportion of full‐siblings was found within sites versus among sites in a given location suggesting that mating and/or dispersal are constrained to some extent at this spatial scale. This study adds to the growing body of literature suggesting that environmental and ecological variables play a major role in the genetic structure of marine invertebrate populations.
Evaluation of habitat suitability index models by global sensitivity and uncertainty analyses: a case study for submerged aquatic vegetation
Authors: Zajac Zuzanna , Stith Bradley , Bowling Andrea C. , Langtimm Catherine A. , Swain Eric D. 
Published: June 2015

AbstractHabitat suitability index (HSI) models are commonly used to predict habitat quality and species distributions and are used to develop biological surveys, assess reserve and management priorities, and anticipate possible change under different management or climate change scenarios. Important management decisions may be based on model results, often without a clear understanding of the level of uncertainty associated with model outputs. We present an integrated methodology to assess the propagation of uncertainty from both inputs and structure of the HSI models on model outputs (uncertainty analysis: UA) and relative importance of uncertain model inputs and their interactions on the model output uncertainty (global sensitivity analysis: GSA). We illustrate the GSA/UA framework using simulated hydrology input data from a hydrodynamic model representing sea level changes and HSI models for two species of submerged aquatic vegetation (SAV) in southwest Everglades National Park: Vallisneria americana (tape grass) and Halodule wrightii (shoal grass). We found considerable spatial variation in uncertainty for both species, but distributions of HSI scores still allowed discrimination of sites with good versus poor conditions. Ranking of input parameter sensitivities also varied spatially for both species, with high habitat quality sites showing higher sensitivity to different parameters than low‐quality sites. HSI models may be especially useful when species distribution data are unavailable, providing means of exploiting widely available environmental datasets to model past, current, and future habitat conditions. The GSA/UA approach provides a general method for better understanding HSI model dynamics, the spatial and temporal variation in uncertainties, and the parameters that contribute most to model uncertainty. Including an uncertainty and sensitivity analysis in modeling efforts as part of the decision‐making framework will result in better‐informed, more robust decisions.
Host‐associated differentiation in a highly polyphagous, sexually reproducing insect herbivore
Authors: Antwi Josephine B. , Sword Gregory A. , Medina Raul F. 
Published: June 2015

AbstractInsect herbivores may undergo genetic divergence on their host plants through host‐associated differentiation (HAD). Much of what we know about HAD involves insect species with narrow host ranges (i.e., specialists) that spend part or all their life cycle inside their hosts, and/or reproduce asexually (e.g., parthenogenetic insects), all of which are thought to facilitate HAD. However, sexually reproducing polyphagous insects can also exhibit HAD. Few sexually reproducing insects have been tested for HAD, and when they have insects from only a handful of potential host‐plant populations have been tested, making it difficult to predict how common HAD is when one considers the entire species' host range. This question is particularly relevant when considering insect pests, as host‐associated populations may differ in traits relevant to their control. Here, we tested for HAD in a cotton (Gossypium hirsutum) pest, the cotton fleahopper (CFH) (Pseudatomoscelis seriatus), a sexually reproducing, highly polyphagous hemipteran insect. A previous study detected one incidence of HAD among three of its host plants. We used Amplified fragment length polymorphism (AFLP) markers to assess HAD in CFH collected from an expanded array of 13 host‐plant species belonging to seven families. Overall, four genetically distinct populations were found. One genetically distinct genotype was exclusively associated with one of the host‐plant species while the other three were observed across more than one host‐plant species. The relatively low degree of HAD in CFH compared to the pea aphid, another hemipteran insect, stresses the likely importance of sexual recombination as a factor increasing the likelihood of HAD.
Partition behavior of hydrophilic diols in an ethanol/ammonium sulfate salting‐out extraction system
Authors: Fu Hongxin , Dai Jianying , Sun Yaqin , Zhang Daijia , Xiu Zhilong 
Published: June 2015

It is important to investigate the partition behavior of hydrophilic alcohols at different process parameters in order to have a deep understanding of the salting‐out extraction technique and to design suitable downstream processes. First, phase diagram data of ethanol/ammonium sulfate at 293.15 K were obtained, and the reliability of binodal curve and tie line data were proved by Merchuk, Othmer–Tobias, and Bancroft equations, respectively. Then, the partition behavior of five short‐chain diols was studied. For different tie lines, the partition coefficient changed linearly with an increase in tie line length. The concentration of diols also had a significant effect on the partition behavior due to the similarity between diols and ethanol. Further, the effect of temperature was increased as the hydrophobicity of the diols increased, and the partition behavior of diols was correlated with their hydrophobicity, implying that the solutes with higher hydrophobicity could be extracted more effectively. These findings are useful for designing an economic and efficient salting‐out extraction process for diverse products.
A temporal compressive resource allocation technique for complexity reduction in PLC transceivers
Authors: Colen Guilherme R. , Schettino Hugo , Fernandes Diogo , Sirimarco Lucas M. , de Campos Fabrício P. V. , Finamore Weiler A. , Latchman Haniph A. , Ribeiro Moises V. 
Published: June 2015

AbstractThis work introduces a novel resource allocation technique for dealing with linear and periodically time‐varying power line channels when an orthogonal frequency division multiplexing scheme is applied. By exploiting the correlations within one cycle of the mains signal, among cycles of mains signal and a combination of these connections, the proposed technique can offer three distinct trade‐offs between computational complexity reduction and data‐rate loss. Numerical results, which are based on measured data, are used to analyse these trade‐offs, when these inter‐cycle and intra‐cycle relationship are taken into account. Also, we verify that the use of the normalised signal‐to‐noise ratio incurs very low performance degradation, and because of computational complexity rationale, its use is strongly recommended. Additionally, we show that those cases, in which the correlations among the cycles of the mains signal is relevant, offer the best trade‐off between computational complexity reduction and data‐rate loss. Finally, we show that the proposed technique can achieve the optimal data‐rate and offers substantial improvements in terms of computational complexity when compared with existing approaches, including the Institute of Electrical and Electronics Engineers 1901 standard. Copyright © 2015 John Wiley & Sons, Ltd.
Structure–odour relationships reviewed in the postgenomic era
Authors: de March Claire A. , Ryu SangEun , Sicard Gilles , Moon Cheil , Golebiowski Jérôme 
Published: June 2015

AbstractThis review reports on the knowledge about odourant–olfactory receptor interactions and their projection within the field of structure–odour relationships (SOR). We provide a list of agonists and odour spaces associated with deorphanized human olfactory receptors. The link between olfactory receptor responses, differential perception and subtleties within odour families is discussed. Copyright © 2015 John Wiley & Sons, Ltd.
The simulation of turbulent particle‐laden channel flow by the Lattice Boltzmann method
Authors: Banari Amir , Mauzole Yackar , Hara Tetsu , Grilli Stephan T. , Janßen Christian F. 
Published: June 2015

SummaryWe perform direct numerical simulation of three‐dimensional turbulent flows in a rectangular channel, with a lattice Boltzmann method, efficiently implemented on heavily parallel general purpose graphical processor units. After validating the method for a single fluid, for standard boundary layer problems, we study changes in mean and turbulent properties of particle‐laden flows, as a function of particle size and concentration. The problem of physical interest for this application is the effect of water droplets on the turbulent properties of a high‐speed air flow, near a solid surface. To do so, we use a Lagrangian tracking approach for a large number of rigid spherical point particles, whose motion is forced by drag forces caused by the fluid flow; particle effects on the latter are in turn represented by distributed volume forces in the lattice Boltzmann method. Results suggest that, while mean flow properties are only slightly affected, unless a very large concentration of particles is used, the turbulent vortices present near the boundary are significantly damped and broken down by the turbulent motion of the heavy particles, and both turbulent Reynolds stresses and the production of turbulent kinetic energy are decreased because of the particle effects. We also find that the streamwise component of turbulent velocity fluctuations is increased, while the spanwise and wall‐normal components are decreased, as compared with the single fluid channel case. Additionally, the streamwise velocity of the carrier (air) phase is slightly reduced in the logarithmic boundary layer near the solid walls. Copyright © 2015 John Wiley & Sons, Ltd.