bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fibronectin binding protein and Ca2+ play an access key role to mediate pathogenesis in Mycobacterium tuberculosis: An overview
Authors: Meena Prem Raj , Monu  , Meena Laxman S. 
Published: August 2015

AbstractThe anomalous distribution of adhesive proteins throughout on the cell surface of the Mycobacterium tuberculosis H37Rv and their contribution in cell surface adhesion and host–pathogen interaction remain elusive. The completion of M. tuberculosis H37Rv genome sequence analysis gives some interesting information about polymorphic GC‐rich repetitive sequence (PGRS) subfamily of M. tuberculosis that encodes fibronectin binding proteins (FnBP), which have been extensively studied, but the function in the pathogenesis of most of these proteins remains unknown and unclear. This review addresses the M. tuberculosis entry mechanism in the host cell. In particular, an effort has been made to focus on several aspects, (a) association of FnBP encodes by PE_PGRS protein family of M. tuberculosis during host–pathogen interactions. (b) Effect of calcium ions in and outside of the host cell is overriding to maintenance of calcium trafficking in phagocytosis. Furthermore, FnBP may be a potential source of antigenic variation that participating in evoking immune response. M. tuberculosis entry mechanism does not have a major influence alone, involvement of calcium ions, perhaps shed light on host–pathogen interaction relationship, and could open up new avenues for development of novel drug by targeting M. tuberculosis FnBP and blockade of selective adhesions could be useful for therapeutics.
A Review and Taxonomy of Choice Architecture Techniques
Authors: Münscher Robert , Vetter Max , Scheuerle Thomas 
Published: August 2015

AbstractWe present a taxonomy of choice architecture techniques that focus on intervention design, as opposed to the underlying cognitive processes that make an intervention work. We argue that this distinction will facilitate further empirical testing and will assist practitioners in designing interventions. The framework is inductively derived from empirically tested examples of choice architecture and consists of nine techniques targeting decision information, decision structure, and decision assistance. An inter‐rater reliability test demonstrates that these techniques can be used in an intersubjectively replicable way to describe sample choice architectures. We conclude by discussing limitations of the framework and key issues concerning the use of the techniques in the development of new choice architectures. Copyright © 2015 John Wiley & Sons, Ltd.
Proton‐Conducting Magnetic Coordination Polymers
Authors: Biswas Soumava , Jena Himanshu Sekhar , Sanda Suresh , Konar Sanjit 
Published: August 2015

AbstractThree isostructural lanthanide‐based two‐ dimensional coordination polymers (CPs) {[Ln2(L)3(H2O)2]n⋅2n CH3OH)⋅2n H2O} (Ln=Gd3+ (1), Tb3+ (2), Dy3+ (3); H2L=cyclobutane‐1,1‐dicarboxylic acid) were synthesized by using a low molecular weight dicarboxylate ligand and characterized. Single‐crystal structure analysis showed that in complexes 1–3 lanthanide centers are connected by μ3‐bridging cyclobutanedicarboxylate ligands along the c axis to form a rod‐shaped infinite 1D coordination chain, which is further linked with nearby chains by μ4‐connected cyclobutanedicarboxylate ligands to form 2D CPs in the bc plane. Viewing the packing of the complexes down the b axis reveals that the lattice methanol molecules are located in the interlayer space between the adjacent 2D layers and form H‐bonds with lattice and coordinated water molecules to form 1D chains. Magnetic properties of complexes 1–3 were thoroughly investigated. Complex 1 exhibits dominant ferromagnetic interaction between two nearby gadolinium centers and also acts as a cryogenic magnetic refrigerant having a significant magnetic entropy change of −ΔSm=32.8 J kg−1 K−1 for ΔH=7 T at 4 K (calculated from isothermal magnetization data). Complex 3 shows slow relaxation of magnetization below 10 K. Impedance analysis revealed that the complexes show humidity‐dependent proton conductivity (σ=1.5×10−5 S cm−1 for 1, σ=2.07×10−4 S cm−1 for 2, and σ=1.1×10−3 S cm−1 for 3) at elevated temperature (>75 °C). They retain the conductivity for up to 10 h at high temperature and high humidity. Furthermore, the proton conductivity results were correlated with the number of water molecules from the water‐vapor adsorption measurements. Water‐vapor adsorption studies showed hysteretic and two‐step water vapor adsorption (182000 μL g−1 for 1, 184000 μL g−1 for 2, and 1874000 μL g−1 for 3) in the experimental pressure range. Simulation of water‐vapor adsorption by the Monte Carlo method (for 1) confirmed the high density of adsorbed water molecules, preferentially in the interlayer space between the 2D layers.
Highly Antiplasmodial Non‐Natural Oxidative Products of Dioncophylline A: Synthesis, Absolute Configuration, and Conformational Stability
Authors: Hemberger Yasmin , Zhang Guoliang , Brun Reto , Kaiser Marcel , Bringmann Gerhard 
Published: August 2015

AbstractFour new compounds, the monomeric dioncotetralones A (6 a) and B (6 b) and the dimeric compounds jozimine A3 (7) and jozimine A4 (9), were semi‐synthesized from the natural product dioncophylline A (4) and its 5′‐O‐demethylated derivative (5), respectively, under phenol oxidative reaction conditions. Dioncotetralones A (6 a) and B (6 b) possess an unprecedented Z‐configured double bond, in contrast to the classic biaryl axis that is present in the precursor dioncophylline A (4), and an additional stereogenic center at the C2′ atom was generated due to the dearomatization. The resulting steric repulsion forced the expected planar double bond into a helical distorted conformation. The homocoupling of 5 yielded compounds 7 and 9, the latter of which is the first sp3–sp2 coupled product of a monomeric naphthylisoquinoline with a reduced one and, thus, contains a newly generated stereogenic center. The full stereostructures of 6 a, 6 b, 7, and 9 were successfully elucidated by the interplay of spectroscopic methods (1D/2D NMR and electronic circular‐dichroism spectroscopy) in combination with quantum‐chemical calculations. In addition, compounds 6 a and 7 exhibited high antiplasmodial activities with excellent half‐maximal inhibitory concentration values.
Design and Synthesis of a Berberine Dimer: A Fluorescent Ligand with High Affinity towards G‐Quadruplexes
Authors: Tera Masayuki , Hirokawa Takatsugu , Okabe Sachiko , Sugahara Kohtaro , Seimiya Hiroyuki , Shimamoto Keiko 
Published: August 2015

AbstractG‐quadruplexes (G4) are thought to be important factors for telomerase inhibition and transcriptional/translational modulations. Bioinformatic analyses imply that the human genome and mRNA contain a multitude of G4‐forming sequences; however, their analysis requires selective and detectable ligands. Given that two molecules of fluorescent berberine (BBR) coordinate to telomeric G4 in their co‐crystals, we designed hydrocarbon‐linked BBR‐analogue dimers because we expected the alignment of two BBR chromophores would avoid Watson–Crick base pair intercalation, which should result in high selectivity towards G4. An alkene‐cis‐C2 BBR dimer showed the highest affinity (Kd ≤2.6 nM) and selectivity (ca. 900‐fold vs. duplex) towards G4. The intrinsic “light‐up” fluorescence properties of this BBR dimer, derived from its conformational switching by G4, allowed a selective visualization of various G4 in the gel without using additional bulky fluorescence dyes, which, combined with the observed lack of conformational change of the ligand, suggested future applications in in vitro detection systems.
Tuning the Magnetic Interactions and Relaxation Dynamics of Dy2 Single‐Molecule Magnets
Authors: Xue Shufang , Guo Yun‐Nan , Ungur Liviu , Tang Jinkui , Chibotaru Liviu F. 
Published: August 2015

AbstractEfficient modulation of single‐molecule magnet (SMM) behavior was realized by deliberate structural modification of the Dy2 cores of [Dy2(a′povh)2(OAc)2(DMF)2] (1) and [Zn2Dy2(a′povh)2(OAc)6]⋅4 H2O (2; H2a′povh=N′‐[amino(pyrimidin‐2‐yl)methylene]‐o‐vanilloyl hydrazine). Compound 1 having fourfold linkage between the two dysprosium ions shows high‐performance SMM behavior with a thermal energy barrier of 322.1 K, whereas only slow relaxation is observed for compound 2 with only twofold connection between the dysprosium ions. This remarkable discrepancy is mainly because of strong axiality in 1 due to one pronounced covalent bond, as revealed by experimental and theoretical investigations. The significant antiferromagnetic interaction derived from bis(μ2‐O) and two acetate bridging groups was found to be crucial in leading to a nonmagnetic ground state in 1, by suppressing zero‐field quantum tunneling of magnetization.
Supramolecular Macrostructures of UPy‐Functionalized Carbon Nanotubes
Authors: Micoli Alessandra , Nieuwenhuizen Marko , Koenigs Marcel , Quintana Mildred , Sijbesma Rint , Prato Maurizio 
Published: August 2015

AbstractCarbon nanotubes (CNTs) are considered excellent materials for the construction of flexible displays due to their nanoscale dimensions and unique physical and chemical properties. By using the recognition properties of 2‐ureido‐4[1H]pyrimidinone (UPy), a versatile and simple methodology was demonstrated for the construction of macroscopic structures based on UPy‐CNT/polymer composites prepared by a combination of two functionalization approaches: 1) covalent attachment of UPy pendants on the multiwalled CNT surface (UPy‐MWCNTs) and 2) directed self‐assembly of UPy‐MWCNTs within polymers bearing UPy pendants (Bis‐UPy 1 and Bis‐UPy 2) by quadruple complementary DDAA–AADD hydrogen‐bond recognition (D=donor, A=acceptor).
Activation of Strong Boron–Fluorine and Silicon–Fluorine σ‐Bonds: Theoretical Understanding and Prediction
Authors: Kameo Hajime , Sakaki Shigeyoshi 
Published: August 2015

AbstractThe oxidative addition of BF3 to a platinum(0) bis(phosphine) complex [Pt(PMe3)2] (1) was investigated by density functional calculations. Both the cis and trans pathways for the oxidative addition of BF3 to 1 are endergonic (ΔG°=26.8 and 35.7 kcal mol−1, respectively) and require large Gibbs activation energies (ΔG°≠=56.3 and 38.9 kcal mol−1, respectively). A second borane plays crucial roles in accelerating the activation; the trans oxidative addition of BF3 to 1 in the presence of a second BF3 molecule occurs with ΔG°≠ and ΔG° values of 10.1 and −4.7 kcal mol−1, respectively. ΔG°≠ becomes very small and ΔG° becomes negative. A charge transfer (CT), F→BF3, occurs from the dissociating fluoride to the second non‐coordinated BF3. This CT interaction stabilizes both the transition state and the product. The BF σ‐bond cleavage of BF2ArF (ArF=3,5‐bis(trifluoromethyl)phenyl) and the BCl σ‐bond cleavage of BCl3 by 1 are accelerated by the participation of the second borane. The calculations predict that trans oxidative addition of SiF4 to 1 easily occurs in the presence of a second SiF4 molecule via the formation of a hypervalent Si species.
Mild and Soft Catalyzed Trifluoromethylthiolation of Boronic Acids: The Crucial Role of Water
Authors: Glenadel Quentin , Alazet Sébastien , Tlili Anis , Billard Thierry 
Published: August 2015

AbstractThe most reactive 2nd generation of trifluoromethanesulfenamides undergoes a copper‐catalyzed cross‐coupling reaction with boronic acids to afford CF3S‐molecules. Contrary to the previous methods in the literature, no base addition, no heating, and no large excess of reagents are required to obtain good results. Furthermore, a crucial role of a small amount of water to favor this reaction has been demonstrated. This constitutes the mildest described conditions for such a reaction.
“Two‐Step” Raman Imaging Technique To Guide Chemo‐Photothermal Cancer Therapy
Authors: Deng Lin , Li Qiujin , Yang Yang , Omar Haneen , Tang Naijun , Zhang Jianfei , Nie Zhihong , Khashab Niveen M. 
Published: August 2015

AbstractGraphene oxide‐wrapped gold nanorods (GO@AuNRs) offer efficient drug delivery as well as NIR laser photothermal therapy (PTT) in vitro and in vivo. However, no real‐time observation of drug release has been reported to better understand the synergy of chemotherapy and PTT. Herein, surface‐enhance Raman spectroscopy (SERS) is employed to guide chemo‐photothermal cancer therapy by a two‐step mechanism. In the presence of GO as an internal standard, SERS signals of DOX (doxorubicin) loaded onto GO@AuNRs are found to be pH‐responsive. Both DOX and GO show strong SERS signals before the DOX@GO@AuNRs are endocytic. However, when the DOX@GO@AuNRs enter acidic microenvironments such as endosomes and/or lysosomes, the DOX signals start decreasing while the GO signals remain the same. This plasmonic antenna could be used to identify the appropriate time to apply the PTT laser during chemo‐photothermal therapy.
Components and characteristics of the dopamine reward utility signal
Authors: Stauffer William R. , Lak Armin , Kobayashi Shunsuke , Schultz Wolfram 
Published: August 2015

ABSTRACTRewards are defined by their behavioral functions in learning (positive reinforcement), approach behavior, economic choices, and emotions. Dopamine neurons respond to rewards with two components, similar to higher order sensory and cognitive neurons. The initial, rapid, unselective dopamine detection component reports all salient environmental events irrespective of their reward association. It is highly sensitive to factors related to reward and thus detects a maximal number of potential rewards. It also senses aversive stimuli but reports their physical impact rather than their aversiveness. The second response component processes reward value accurately and starts early enough to prevent confusion with unrewarded stimuli and objects. It codes reward value as a numeric, quantitative utility prediction error, consistent with formal concepts of economic decision theory. Thus, the dopamine reward signal is fast, highly sensitive and appropriate for driving and updating economic decisions. J. Comp. Neurol. 524:1699–1711, 2016. © 2015 The Authors. The Journal of Comparative Neurology Published by Wiley Periodicals, Inc.
Leveraging cooperation for parallel multi‐objective feature selection in high‐dimensional EEG data
Authors: Kimovski Dragi , Ortega Julio , Ortiz Andrés , Baños Raúl 
Published: August 2015

SummaryBioinformatics applications frequently involve high‐dimensional model building or classification problems that require reducing dimensionality to improve learning accuracy while irrelevant inputs are removed. Thus, feature selection has become an important issue on these applications. Moreover, several approaches for supervised and unsupervised feature selections as a multi‐objective optimization problem have been recently proposed to cope with issues on performance evaluation of classifiers and models. As parallel processing constitutes an important tool to reach efficient approaches that make it possible to tackle complex problems within reasonable computing times, in this paper, alternatives for the cooperation of subpopulations in multi‐objective evolutionary algorithms have been identified and classified, and several procedures have been implemented and evaluated on some synthetic and Brain–Computer Interface datasets. The results show different improvements achieved in the solution quality and speedups, depending on the cooperation alternative and dataset. We show alternatives that even provide superlinear speedups with only small reductions in the solution quality, besides another cooperation alternative that improves the quality of the solutions with speedups similar to, or only slightly higher than, the speedup obtained by the parallel fitness evaluation in a master‐worker implementation (the alternative used as reference that behaves as the corresponding sequential multi‐objective approach). Copyright © 2015 John Wiley & Sons, Ltd.
Theoretical Study of α‐V2O5‐Based Double‐Wall Nanotubes
Authors: Porsev Vitaly V. , Bandura Andrei V. , Evarestov Robert A. 
Published: August 2015

AbstractFirst‐principles calculations of the atomic and electronic structure of double‐wall nanotubes (DWNTs) of α‐V2O5 are performed. Relaxation of the DWNT structure leads to the formation of two types of local regions: 1) bulk‐type regions and 2) puckering regions. Calculated total density of states (DOS) of DWNTs considerably differ from that of single‐wall nanotubes and the single layer, as well as from the DOS of the bulk and double layer. Small shoulders that appear on edges of valence and conduction bands result in a considerable decrease in the band gaps of the DWNTs (up to 1 eV relative to the single‐layer gaps). The main reason for this effect is the shift of the inner‐ and outer‐wall DOS in opposite directions on the energetic scale. The electron density corresponding to shoulders at the conduction‐band edges is localized on vanadium atoms of the bulk‐type regions, whereas the electron density corresponding to shoulders at the valence‐band edges belongs to oxygen atoms of both regions.
Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers
Authors: Sun Yunwei , Harley Stephen J. , Glascoe Elizabeth A. 
Published: August 2015

AbstractA high‐fidelity model of kinetic and equilibrium sorption and diffusion is developed and exercised. The gas‐diffusion model is coupled with a triple‐sorption mechanism: Henry’s law absorption, Langmuir adsorption, and pooling or clustering of molecules at higher partial pressures. Sorption experiments are conducted and span a range of relative humidities (0–95 %) and temperatures (30–60 °C). Kinetic and equilibrium sorption properties and effective diffusivity are determined by minimizing the absolute difference between measured and modeled uptakes. Uncertainty quantification and sensitivity analysis methods are described and exercised herein to demonstrate the capability of this modeling approach. Water uptake in silica‐filled and unfilled poly(dimethylsiloxane) networks is investigated; however, the model is versatile enough to be used with a wide range of materials and vapors.
Degenerate Effect on the Mobility of Holes in Graphane: A Study Based on Density Functional Theory Coupled with Deformation Potential Theory
Authors: Lü Tie‐Yu , Zheng Jin‐Cheng , Zhang Yufeng 
Published: August 2015

AbstractThe traditional deformation potential method is not able to calculate the charge mobility of heavily doped degenerate semiconductors, in which inter‐band scattering is not negligible. To theoretically predict the charge mobility of such semiconductors, an improved deformation potential method is required, in which the deformation potential constant is decomposed into two parts (hydrostatic and uniaxial terms) based on k⋅p theory to incorporate the inter‐band scattering between degenerate valence bands. We propose a new method to calculate the heavy‐ and light‐hole mobilities of graphane. The proposed method produces more appropriate values than the traditional methods. Hence, the new method can be applied to other 2D materials with degenerate bands.
Reorientation Dynamics of Chromophores in Photosensitive Polymers by Means of Coarse‐Grained Modeling
Authors: Ilnytskyi Jaroslav M. , Saphiannikova Marina 
Published: August 2015

AbstractWe study the photoisomerization of azobenzene chromophores embedded into a polymer matrix by using coarse‐grained simulations. Two types of beads are considered: t‐ and c‐beads, which are rich in trans and cis isomers, respectively. Simulations combine deterministic (molecular dynamics) and stochastic (random‐type switching) parts. The ratio between the characteristic times for photoinduced reorientation and for orientation relaxation is tuned to be of the order found in experiments. The essential features of the phenomenon: 1) the existence of a stationary state, and 2) anisotropic distribution of the orientations of t‐beads (orientation hole‐burning effect), are reproduced. We study population dynamics of c‐beads and the strength of the orientation hole burning, depending on the illumination wavelength and its intensity. The form of the reorientation potential of the mean force acting on the t‐beads is analyzed and its use is validated.
Competition between Halogen Bonding and π‐Hole Interactions Involving Various Donors: The Role of Dispersion Effects
Authors: Bauzá Antonio , Frontera Antonio 
Published: August 2015

AbstractIn this study several σ‐ and π‐hole complexes between IF and pnicogen ZO2F (Z=P, As), chalcogen ChO3 (Ch=S, Se) and tetrel TrOF2 (Tr=Si, Ge) ‐bearing compounds were optimized at the RI‐MP2/def2‐TZVPD level of theory. All complexes were characterized as minima by frequency analysis calculations. In addition, a comparative CCSD(T) and DFT (with and without dispersion correction) study using the BP86, B3LYP and M06‐2X method was done in order to analyze the role of dispersion effects in the σ‐/π‐hole binding. Finally the Bader’s AIM analysis of several complexes was performed to further characterize the interactions discussed herein.
Low‐complexity inter‐carrier interference cancelation scheme for SC‐IFDMA system
Authors: Deepak P. M. , Ali C. K. 
Published: August 2015

SummaryAfter the standardization of SCFDMA as the uplink transmission scheme for LTE, frequency synchronization and resulting interference cancelation received considerable attention. In this paper, mathematical modeling of uplink SCFDMA system with interleaved subcarrier assignment scheme (SC‐IFDMA) is carried out in the presence of carrier frequency offset, and the results were utilized in framing the concept of effective interference matrix, which efficiently represents the interference cancelation problem. We propose two schemes to mitigate the effects of interference and channel based on linear filtering approach, and the typical structure of effective interference and channel matrices in SC‐IFDMA were utilized in formulating a low‐complexity implementation model for the proposed compensation schemes. Even though many works have been reported in the field of interference cancelation of SCFDMA system, majority of them were extension of the interference compensation schemes proposed for OFDMA system, whereas schemes proposed in this paper utilize the typical characteristics of the SC‐IFDMA system. The proposed schemes were simulated using MATLAB, and the performance is compared with existing schemes. Copyright © 2015 John Wiley & Sons, Ltd.
Minimum vertical load on masonry walls – a realistic view / Mindestauflast auf Mauerwerkswänden – eine realitätsnahe Betrachtung
Authors: Schmitt Michael , Graubner Carl‐Alexander , Förster Valentin 
Published: August 2015

AbstractTo transfer bending moments in building components consisting of a material without tensile strength always requires a simultaneously acting normal force. Accordingly, masonry walls exposed to horizontal loads (e.g. wind) require a minimum vertical load, so that the resultant stress at the mid‐height of the wall remains the same within the cross‐section. As part of the A2 amendment to DIN EN 1996‐3/NA, this verification of walls subjected to low vertical loads, such as outer walls on the top floor exposed to high wind load was implemented in the National Annex. Part 3 of DIN EN 1996‐3 includes a similar standard regulation for verification of the minimum vertical load, which is based on an arch effect within the wall cross‐section.Based on this technical background and taking into account the main influencing parameters, a verification model is presented here which realistically describes the load‐bearing behaviour of unreinforced masonry walls subjected primarily to bending. Apart from the bending moments due to wind load, an initial eccentricity of the wall as well as second order effects due to wall deformations also have to be taken into account. In addition, a simple approximation equation is provided for the practical determination of the required minimum vertical load.