bluuebunny/crossref_metadata_2025_split huggingface dataset:
Host–Guest Complexes of C‐Ethyl‐2‐methylresorcinarene and Aromatic N,N′‐Dioxides
Authors: Puttreddy Rakesh , Beyeh Ngong Kodiah , Ras Robin H. A. , Rissanen Kari 
Published: April 2017

AbstractThe C‐ethyl‐2‐methylresorcinarene (1) forms 1:1 in‐cavity complexes with aromatic N,N′‐dioxides, only if each of the aromatic rings has an N−O group. The structurally different C‐shaped 2,2′‐bipyridine N,N′‐dioxide (2,2′‐BiPyNO) and the linear rod‐shaped 4,4′‐bipyridine N,N′‐dioxide (4,4′‐BiPyNO) both form 1:1 in‐cavity complexes with the host resorcinarene in C4v crown and C2v conformations, respectively. In the solid state, the host–guest interactions between the 1,3‐bis(4‐pyridyl)propane N,N′‐dioxide (BiPyPNO) and the host 1 stabilize the unfavorable anti‐gauche conformation. Contrary to the N,N′‐dioxide guests, the mono‐N‐oxide guest, 4‐phenylpyridine N‐oxide (4PhPyNO), does not form an in‐cavity complex in the solid state. The host–guest complexation and the relative guest affinities were studied through 1H NMR competition experiments in methanol. Single‐crystal X‐ray crystallography of the 1:1 complexes supports the proposed solution‐state structures, also revealing strong hydrogen bonds between the host and the guests, not observed in solution owing to hydrogen/deuterium (H/D) exchange processes in methanol.
Blink and You Miss It
Authors: Unjaroen Duenpen , Browne Wesley R. , Illy Elizabeth 
Published: April 2017

AbstractThe “inelastic scattering of light”, or Raman effect, was observed in practice for the first time in 1928 by C. V. Raman for which he was awarded the Nobel Prize in 1930. It is only in the last two decades, however, that Raman spectroscopy has begun to realize its potential as an almost universally applicable analytical technique from materials and life sciences applications to point of care analysis. This is primarily thanks to the availability of compact laser sources, high sensitivity cameras and high resolution compact spectrometers.
Axicons in Action
Authors: Castillo Sara 
Published: April 2017

AbstractAxicon lenses convert incident plane waves into approximations of Bessel beams. The circular profile of an axicon beam brings capabilities that suit the lenses for use in corneal surgery and optical trapping. The unique features of axicon lenses also enable an interesting type of wavefront sensor. Axicons focus light along the optical axis, and the position shifts if aberrations are introduced to the beam. That creates variation in the intensity distribution measured by an image sensor. In addition, the center of an axicon lens, the apex, also scatters some of the incident light. The focused light and the scattered light can interfere with each other, creating a self‐referenced interferogram. A wavefront sensor based on an axicon lens can measure low order aberrations with no need for a separate reference wavefront optical train. Wavefront sensors based on axicons offer an inexpensive, rapid, and compact method of detecting small aberrations in the beam.
Production of Optical Plastic Components
Authors: Bliedtner Jens , Schilling Martin , Brick Uwe , Heineck Volker , Bauch Uwe , Barz Andrea , Möhwald Michael , Schilling Christian , Aubel Marko 
Published: April 2017

AbstractAdditive procedures are a very innovative technology for the customized production of complex components, which make them interesting for many fields of application including the field of optical technologies. The anisotropy of additively manufactured (AM) components is disadvantageous due to their layer structure. Different 3D printing procedures and transparent materials were investigated within the joint project “Großflächige Objekte mit feiner Periodizität und definierter mikroskopischer Zellform, am Beispiel ‘Ripple‐Filter’ und feinperiodischen optischen Elementen”, coordinated by 3D‐Schilling. They were systematically compared and it was shown how suitable these procedures are for optical components.The article describes the entire process chain from the idea to the finished optical component. Besides the comparison of applications, the article introduces examples of additively manufactured optical components and characterizes them in terms of their suitability for a number of optical applications.
Highly efficient removal of acid red‐17 and bromophenol blue dyes from industrial wastewater using graphene oxide functionalized magnetic chitosan composite
Authors: Sohni Saima , Gul Kashif , Ahmad Faiza , Ahmad Imtiaz , Khan Adnan , Khan Nouman , Bahadar Khan Sher 
Published: April 2017

In present study, magnetic chitosan‐graphene oxide composite (ᶆÇ‐GO) has been synthesized and used for the removal of two common textile dyes; acid red‐17 (AR‐17) and bromophenol blue (BPB). The effect of various parameters including pH (2–8), time (10–100 min), adsorbent dosage (2–10 mg), initial dye concentration (2–30 μg mL−1) as well as temperature (303, 313, and 323 K) was investigated. The point of zero charge of composite was determined using pH drift method in an attempt to better understand the adsorption process. Present work revealed fast adsorption kinetics with removal efficiency of around 79 and 97% for AR‐17 and BPB, respectively, under optimized conditions. Besides, equilibrium relationships were studied using Langmuir and Freundlich models. Thermodynamic analysis uncovered the spontaneous and endothermic nature of dye‐composite interation. Synthesized material showed profound stability after five successive adsorption‐desorpion cycle of reuse. Importantly, spiked real water samples were used to check the suitability of composite adsorbent for practical applications. High % recoveries were obtained which indicated that complex matrix presented insignificant interference effects. Also, comparative study revealed that composite material offers superior performance for the removal of dyes relative to precursors (Ç, Fe3O4 nanoparticles, GO). Improvement in removal efficiency of synthesized composite toward selected dyes can be attributed to intrinsic qualities of Ç and incorporated functionalities; exceptionally high surface area as well as excellent mechanical properties of GO and convenience of magnetic separation because of Fe3O4 nanoparticles. POLYM. COMPOS., 39:3317–3328, 2018. © 2017 Society of Plastics Engineers
Nanoscale insight into the p‐n junction of alkali‐incorporated Cu(In,Ga)Se2 solar cells
Authors: Stokes Adam , Al‐Jassim Mowafak , Norman Andrew , Diercks David , Gorman Brian 
Published: April 2017

AbstractThe effects of alkali diffusion and post‐deposition treatment in three‐stage processed Cu(In,Ga)Se2 solar cells are examined by using atom probe tomography and electrical property measurements. Cells, for which the substrate was treated at 650°C to induce alkali diffusion from the substrate prior to absorber deposition, exhibited high open‐circuit voltage (758 mV) and efficiency (18.2%) and also exhibited a 50 to 100‐nm‐thick ordered vacancy compound layer at the metallurgical junction. Surprisingly, these high‐temperature samples exhibited higher concentrations of K at the junction (1.8 at.%) than post‐deposition treatment samples (0.4 at.%). A model that uses Ga/(Ga + In) and Cu/(Ga + In) profiles to predict bandgaps (±17.9 meV) of 22 Cu(In,Ga)Se2 solar cells reported in literature was discussed and ultimately used to predict band properties at the nanoscale by using atom probe tomography data. The high‐temperature samples exhibited a greater drop in the valence band maximum (200 meV) due to a lower Cu/(Ga + In) ratio than the post‐deposition treatment samples. There was an anticorrelation of K concentrations and Cu/(Ga + In) ratios for all samples, regardless of processing conditions. Changes in elemental profiles at the active junctions correlate well with the electrical behaviour of these devices. Copyright © 2017 John Wiley & Sons, Ltd.
Structure of 6‐diazo‐5‐oxo‐norleucine‐bound human gamma‐glutamyl transpeptidase 1, a novel mechanism of inactivation
Authors: Terzyan Simon S. , Cook Paul F. , Heroux Annie , Hanigan Marie H. 
Published: April 2017

AbstractIntense efforts are underway to identify inhibitors of the enzyme gamma‐glutamyl transpeptidase 1 (GGT1) which cleaves extracellular gamma‐glutamyl compounds and contributes to the pathology of asthma, reperfusion injury and cancer. The glutamate analog, 6‐diazo‐5‐oxo‐norleucine (DON), inhibits GGT1. DON also inhibits many essential glutamine metabolizing enzymes rendering it too toxic for use in the clinic as a GGT1 inhibitor. We investigated the molecular mechanism of human GGT1 (hGGT1) inhibition by DON to determine possible strategies for increasing its specificity for hGGT1. DON is an irreversible inhibitor of hGGT1. The second order rate constant of inactivation was 0.052 mM−1 min−1 and the Ki was 2.7 ± 0.7 mM. The crystal structure of DON‐inactivated hGGT1 contained a molecule of DON without the diazo‐nitrogen atoms in the active site. The overall structure of the hGGT1‐DON complex resembled the structure of the apo‐enzyme; however, shifts were detected in the loop forming the oxyanion hole and elements of the main chain that form the entrance to the active site. The structure of hGGT1‐DON complex revealed two covalent bonds between the enzyme and inhibitor which were part of a six membered ring. The ring included the OG atom of Thr381, the reactive nucleophile of hGGT1 and the α‐amine of Thr381. The structure of DON‐bound hGGT1 has led to the discovery of a new mechanism of inactivation by DON that differs from its inactivation of other glutamine metabolizing enzymes, and insight into the activation of the catalytic nucleophile that initiates the hGGT1 reaction.
Fast de novo discovery of low‐energy protein loop conformations
Authors: Wong Samuel W. K. , Liu Jun S. , Kou S. C. 
Published: April 2017

ABSTRACTIn the prediction of protein structure from amino acid sequence, loops are challenging regions for computational methods. Since loops are often located on the protein surface, they can have significant roles in determining protein functions and binding properties. Loop prediction without the aid of a structural template requires extensive conformational sampling and energy minimization, which are computationally difficult. In this article we present a new de novo loop sampling method, the Parallely filtered Energy Targeted All‐atom Loop Sampler (PETALS) to rapidly locate low energy conformations. PETALS explores both backbone and side‐chain positions of the loop region simultaneously according to the energy function selected by the user, and constructs a nonredundant ensemble of low energy loop conformations using filtering criteria. The method is illustrated with the DFIRE potential and DiSGro energy function for loops, and shown to be highly effective at discovering conformations with near‐native (or better) energy. Using the same energy function as the DiSGro algorithm, PETALS samples conformations with both lower RMSDs and lower energies. PETALS is also useful for assessing the accuracy of different energy functions. PETALS runs rapidly, requiring an average time cost of 10 minutes for a length 12 loop on a single 3.2 GHz processor core, comparable to the fastest existing de novo methods for generating an ensemble of conformations. Proteins 2017; 85:1402–1412. © 2017 Wiley Periodicals, Inc.
Chronic treatment of (R)‐α‐lipoic acid reduces blood glucose and lipid levels in high‐fat diet and low‐dose streptozotocin‐induced metabolic syndrome and type 2 diabetes in Sprague‐Dawley rats
Authors: Ghelani Hardik , Razmovski‐Naumovski Valentina , Nammi Srinivas 
Published: April 2017

Abstract(R)‐ α ‐lipoic acid (ALA), an essential cofactor in mitochondrial respiration and a potential antioxidant, possesses a wide array of metabolic benefits including anti‐obesity, glucose lowering, insulin‐sensitizing, and lipid‐lowering effects. In this study, the curative effects of ALA (100 mg/kg) on a spectrum of conditions related to metabolic syndrome and type 2 diabetes (T2D) were investigated in a high‐fat diet (HFD)‐fed and low‐dose streptozotocin (STZ)‐induced rat model of metabolic syndrome and T2D. The marked rise in the levels of glucose, triglycerides, total‐cholesterol, LDL‐cholesterol, and VLDL‐cholesterol in the blood of HFD‐fed and low‐dose STZ‐injected rats were significantly reduced by ALA treatment. Furthermore, ALA treatment significantly increased the serum HDL‐cholesterol levels and tended to inhibit diabetes‐induced weight reduction. Mathematical computational analysis revealed that ALA also significantly improved insulin sensitivity and reduced the risk of atherosclerotic lesions and coronary atherogenesis. This study provides scientific evidence to substantiate the use of ALA to mitigate the glucose and lipid abnormality in metabolic syndrome and T2D.
Two new PPX2 mutations associated with resistance to PPO‐inhibiting herbicides in Amaranthus palmeri
Authors: Giacomini Darci A , Umphres Alinna M , Nie Haozhen , Mueller Thomas C , Steckel Lawrence E , Young Bryan G , Scott Robert C , Tranel Patrick J 
Published: April 2017

AbstractBACKGROUNDResistance to herbicides that inhibit protoporphyrinogen oxidase (PPO) is a widespread and growing problem for weed managers across the midwestern and midsouthern United States. In Amaranthus spp., this resistance is known to be conferred by a glycine deletion at the 210th amino acid (ΔG210) in PPO2. Preliminary analysis indicated that the ΔG210 mutation did not fully account for observed resistance to PPO inhibitors in two Amaranthus palmeri populations from Tennessee and one from Arkansas.RESULTSSequencing PPX2 cDNA from six resistant plants uncovered two new mutations at the R98 site (R98G and R98M), a site previously found to endow PPO‐inhibitor resistance in Ambrosia artemisiifolia. Sequencing of this region from additional plants sprayed with 264 g fomesafen ha−1 showed the presence of one or both R98 mutations in a subset of the resistant plants from all three populations. No plants sensitive to fomesafen contained either mutation. A derived cleaved amplified polymorphic sequence (dCAPS) assay to test for the presence of these mutations in A. palmeri was developed.CONCLUSIONTwo new mutations of PPX2 (R98G, R98M) likely confer resistance to PPO‐inhibitors in A. palmeri, and can be rapidly identified using a dCAPS assay. © 2017 Society of Chemical Industry
On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective
Authors: Javadi Nabi , Najafi Mostafa , Yourdkhani Sirous 
Published: April 2017

AbstractDespite importance of integrating organic molecules with graphene to fabricate graphene‐based electronic devices, the role of substituents and interface stabilizing forces are poorly understood. In this work, the interactions of 7,7,8,8‐tetracyanoquinodimethane (TCNQ), 2,3,5,6‐tetrafluoro‐7,7,8,8‐tetracyanoquinodimethane (F4TCNQ), hydroquinone (Q), and tetrafluorohydroquinone (TFQ) with graphene have been investigated by means of interacting quantum atoms and SAPT(DFT). In addition, in context of potential design of a graphene‐based sensor for detection of the nerve agent sarin, we studied the interaction of graphene and the organic molecules with the dimethyl methylphosphonate (DMMP)—the molecule that mimics sarin. The results show that the organic molecules attach to graphene via C(sp2)⋯C(sp2), C(sp2)⋯C(sp) and H⋯πbonds. In addition, they trap DMMP via various linkages such as hydrogen, lonepair⋯πand H⋯π. The quantum effects play a significant role. The Pauli repulsion is responsible forp‐dopingof graphene. The substituents are stabilized on graphene by the exchange‐correlation energy. The fluorination of the benzenoid ring raises theelectron‐sharing. Thethrough spaceandthrough bondeffects of the fluorine atoms (‐F) increase the classical attraction of the cyano groups and benzenoid ring with graphene, respectively. When comparing performance of the ab initio and DFT methods, MP2 predicts too much attraction due to well‐known overestimation of the dispersion energy by theuncoupleddispersion component for benzene rings, whileωB97xD functional and SAPT(DFT) provide weaker interaction energies, in good agreement with each other.
Resource Efficiency and an Integral Framework for Performance Measurement
Authors: Bergmann Anne , Günther Edeltraud , Kara Sami 
Published: April 2017

AbstractScarce natural resources and the associated price increases are two of the many sustainability challenges that corporations face in the 21st century. Although resource efficiency is regarded as one of the means to tackle this issue, corporations are unsure of how to operationalize the term into appropriate indicators and how to measure progress towards being more resource efficient. We therefore interviewed 28 experts with two main outcomes. First, although questions focused on quite technical steps of the evaluation process and specific indicators, experts often steered the conversation from operational details to organizational aspects such as setting a resource culture and communication. Second, although interview results implicate several pathways to assess corporate resource efficiency, the analysis indicates a fit to a common performance measurement framework. Thus, corporations can build on prior work of general performance measurement research when they aim to consider resource efficiency performance as part of their progress towards sustainability. Copyright © 2017 John Wiley & Sons, Ltd and ERP Environment
Digitalization transforms the construction sector throughout asset's life‐cycle from design to operation and maintenance
Authors: Hautala Kirsi , Järvenpää Matti‐Esko , Pulkkinen Pekka 
Published: April 2017

AbstractHerrn Univ.‐Prof. em. Dr.‐Ing. Herbert Schmidt zur Vollendung seines 80. Lebensjahres gewidmetThe construction industry is well known for falling behind in the implementation of information technologies. Many digital technologies are, however, applicable throughout the entire value chain, and the use of industrialized construction is rapidly increasing with a view to improving planning, design, construction, assembly, operation and maintenance. Different technologies have changed the engineering and construction processes drastically, and the rate at which change is taking place is generally agreed to be accelerating. This article presents four international case studies that exemplify the utilization of information modeling in bridge design projects. Information modeling is more than just a new technology – it is a new way of working which has the power to totally transform the design and construction industry.
Mesenchymal Stem Cell Microvesicles Attenuate Acute Lung Injury in Mice Partly Mediated by Ang-1 mRNA
Authors: Tang Xiao-Dan , Shi Lin , Monsel Antoine , Li Xiang-Yang , Zhu Hui-Li , Zhu Ying-Gang , Qu Jie-Ming 
Published: April 2017

Abstract
Microvesicles (MVs) derived from human mesenchymal stem cells (MSC MVs) were demonstrated to ameliorate inflammation in lungs. We have found their content of mRNA for keratinocyte growth factor was partly involved in their therapeutic effects. As MSC MVs also contained a substantial quantity of angiopoietin-1 (Ang-1) mRNA, which plays an essential role in vascular stabilization and resolving inflammation, we hypothesized that Ang-1 mRNA might similarly account for a part of their therapeutic effects. We downregulated Ang-1 mRNA expression in MVs, using a lentivirus vector carrying Ang-1 short hairpin RNA to transfect MSCs. A mouse model of lipopolysaccharide induced acute lung injury (ALI) was used in vivo. We also studied in vitro interactions between Ang-1 mRNA deficient MVs on macrophages and human lung microvascular endothelial cells. Compared with negative control, Ang-1 mRNA deficient MVs increased the influx of neutrophils and macrophage inflammatory protein-2 levels in bronchoalveolar lavage fluid by 136% and 105%, respectively, suggesting a deteriorative lung inflammation and a failure to restore pulmonary capillary permeability assessed by Evan’s blue dye and bronchoalveolar lavage albumin level. In vitro, the addition of Ang-1 mRNA deficient MVs failed to maintain the integrity of endotoxin-stimulated microvascular endothelial cells and abrogated the decrease in tumor necrosis factor-α level and the increase in interleukin-10 level mediated by negative control in RAW 264.7 cells. In summary, the therapeutic effects of MVs in ALI, and their immunomodulatory properties on macrophages were partly mediated through their content of Ang-1 mRNA.
Platinum Group Metal–free Catalysts for Hydrogen Evolution Reaction in Microbial Electrolysis Cells
Authors: Yuan Heyang , He Zhen 
Published: April 2017

AbstractHydrogen gas is a green energy carrier with great environmental benefits. Microbial electrolysis cells (MECs) can convert low‐grade organic matter to hydrogen gas with low energy consumption and have gained a growing interest in the past decade. Cathode catalysts for the hydrogen evolution reaction (HER) present a major challenge for the development and future applications of MECs. An ideal cathode catalyst should be catalytically active, simple to synthesize, durable in a complex environment, and cost‐effective. A variety of noble‐metal free catalysts have been developed and investigated for HER in MECs, including Nickel and its alloys, MoS2, carbon‐based catalysts and biocatalysts. MECs in turn can serve as a research platform to study the durability of the HER catalysts. This personal account has reviewed, analyzed, and discussed those catalysts with an emphasis on synthesis and modification, system performance and potential for practical applications. It is expected to provide insights into the development of HER catalysts towards MEC applications.
The working process of an oil‐free claw vacuum pump
Authors: Raykov A. , Salikeev S. , Burmistrov A. , Alyayev V. , Fomina M. 
Published: April 2017

AbstractMathematical model of oil free claw vacuum pump is presented. The model is based on energy balance differential equations of thermodynamic system of variable mass working body.Using the equations of coordinates transformation and contact line of rotors continuity condition, equations for geometry of claw pump working chamber on condition of rotors point connection are obtained. To evaluate the leakage through the rotor mechanism channels, their existence graphs are plotted and geometric parameters of the channels depending on rotors position are determined.As a result of modeling, dependence of pressure and temperature in suction and compression‐discharge chambers on rotation angle at different rotary speeds and on different inlet pressures and relationship between pumping speed and inlet pressure are obtained.The comparison between calculated values and experimental data obtained for one‐stage claw pump with identical rotors is carried out. The maximal difference between the calculated and experimental values does not exceed 15 %. The developed mathematical model is recommended for analysis of influence of rotors geometry on the working process parameters and pumping characteristics of an oil free claw pump.
5-Aminolevulinic acid production from inexpensive glucose by engineering the C4 pathway in Escherichia coli
Authors: Ding Wenwen , Weng Huanjiao , Du Guocheng , Chen Jian , Kang Zhen 
Published: April 2017

Abstract
5-Aminolevulinic acid (ALA), the first committed intermediate for natural biosynthesis of tetrapyrrole compounds, has recently drawn intensive attention due to its broad potential applications. In this study, we describe the construction of recombinant Escherichia coli strains for ALA production from glucose via the C4 pathway. The hemA gene from Rhodobacter capsulatus was optimally overexpressed using a ribosome binding site engineering strategy, which enhanced ALA production substantially from 20 to 689 mg/L. Following optimization of biosynthesis pathways towards coenzyme A and precursor (glycine and succinyl-CoA), and downregulation of hemB expression, the production of ALA was further increased to 2.81 g/L in batch-fermentation.