bluuebunny/crossref_metadata_2025_split huggingface dataset:
Enzymatic degradation of polyacrylamide in aqueous solution with peroxidase and H2O2
Authors: Gilbert William J. R. , Johnson Stephen J. , Tsau Jyun‐Syung , Liang Jenn‐Tai , Scurto Aaron M. 
Published: November 2016

ABSTRACTPolyacrylamides are often used in water‐based hydraulic fracturing for natural gas and oil production. However, residual polymer remaining in the fractured rock can limit production. A novel approach for degrading partially hydrolyzed polyacrylamide (HPAM) was investigated using hydrogen peroxide and horseradish peroxidase (HRP). This sustainable HRP/H2O2 system degraded the polymer in solution, reducing its viscosity in both pure water and brine solutions. Molecular weight measurements confirmed that the viscosity reduction was due to a significant degradation of the polymer backbone and not primarily by other mechanisms such as amide hydrolysis or rearrangement, and so forth. The reduction in viscosity and molecular weight was first order with respect to H2O2 concentration. The kinetics of viscosity reduction and molecular weight are closely correlated which would allow the quicker and simpler viscosity method to help engineer future processes. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44560.
Retracted: Controlled synthesis of magnetic block copolymers for anti‐microbial purpose
Authors: Zhao Hongjian 
Published: November 2016

AbstractThe above article from the Journal of Applied Polymer Science [Volume 134 (2017), Issue 11, 44598; version of record online: November 9, 2016] has been retracted by agreement between the author Hongjian Zhao, the Editor‐in‐Chief, Stefan Spiegel, and Wiley Periodicals, Inc. The retraction has been agreed following an investigation indicating that the majority of the paper is based on results not created by the author and used without permission from the original authors/scientists and the group of Prof. Xiaoyan Yuan, where the work was done.REFERENCES
Zhao, H. 2016, . J. Appl. Polym. Sci., 134, 44598. https://doi.org/10.1002/app.44598
Brachial Plexus in the Pampas Fox (Lycalopex gymnocercus): a Descriptive and Comparative Analysis
Authors: de Souza Junior Paulo , da Cruz de Carvalho Natan , de Mattos Karine , Abidu Figueiredo Marcelo , Luiz Quagliatto Santos André 
Published: November 2016

ABSTRACTTwenty thoracic limbs of ten Lycalopex gymnocercus were dissected to describe origin and distribution of the nerves forming brachial plexuses. The brachial plexus resulted from the connections between the ventral branches of the last three cervical nerves (C6, C7, and C8) and first thoracic nerve (T1). These branches connected the suprascapular, subscapular, axillary, musculocutaneous, radial, median and ulnar nerves to the intrinsic musculature and connected the brachiocephalic, thoracodorsal, lateral thoracic, long thoracic, cranial pectoral and caudal pectoral nerves to the extrinsic musculature. The C7 ventral branches contribute most to the formation of the nerves (62.7%), followed by C8 (58.8%), T1 (40.0%) and C6 (24.6%). Of the 260 nerves dissected, 69.2% resulted from a combination of two or three branches, while only 30.8% originated from a single branch. The origin and innervation area of the pampas fox brachial plexus, in comparison with other domestic and wild species, were most similar to the domestic dog and wild canids from the neotropics. The results of this study can serve as a base for comparative morphofunctional analysis involving this species and development of nerve block techniques. Anat Rec, 300:537–548, 2017. © 2016 Wiley Periodicals, Inc.
Monodisperse TiO2 Spheres with High Charge Density and Their Self‐Assembly
Authors: Xia Hongbo , Wu Suli , Su Xin , Zhang Shufen 
Published: November 2016

AbstractTitanium dioxide (TiO2) spheres are potential candidates to fabricate three‐dimensional (3D) photonic crystals owing to their high refractive index and low absorption in the visible and near‐infrared regions. Here, TiO2 spheres with both high surface charge density and uniform size, which are necessary for the self‐assembly of TiO2 spheres, have been prepared by means of sol–gel methods in ethanol in the presence of thioglycolic acid as ligand. Thioglycolic acid, which contains two functional groups, not only acts as coordinating ligand for stabilizing and controlling the growth of TiO2 spheres but also endows the resulting TiO2 spheres with high charge density as based on ζ‐potential analysis when the pH of the TiO2 aqueous dispersion was 6.5 or higher. The SEM images illustrate that the diameter of the prepared TiO2 spheres can be tuned from 100 to 300 nm by simply controlling the concentration of H2O. FTIR spectra confirm that thioglycolic acid bonded to the surface of TiO2 spheres through carboxylic groups. As anticipated, the obtained TiO2 spheres could self‐assemble to form a 3D opal photonic crystal structure by means of a simple gravity sedimentation method. Then the TiO2 spheres in the 3D opal photonic crystal structure were able to transform into a pure anatase phase by annealing at different temperatures.
Zinc Complexes of Cyclodextrin‐bearing 8‐Hydroxyquinoline Ligands: A Comparative Study
Authors: Oliveri Valentina , Pietropaolo Adriana , Sgarlata Carmelo , Vecchio Graziella 
Published: November 2016

AbstractThe mounting evidence supporting the role of metal ions in several diseases has turned metal‐ion chelation therapy into a promising treatment strategy. The design of efficient metal‐binding ligands requires in‐depth knowledge of molecular structure and stability constants of the complexes formed. This paper presents an extensive overview on the stability of zinc(II) and copper(II) complexes of a series of cyclodextrin‐8‐hydroxyquinoline conjugates. In order to explain the differences observed in the stability constants between the metal complexes of the 6‐functionalized and 3‐functionalized cyclodextrin isomers, conformational analysis and DFT simulations were also performed. Molecular simulations allowed us to clarify the binding mode and to explain the differences in the stability constants of the metal complexes of these derivatives.
Design and characterization of symmetric nucleic acids via molecular dynamics simulations
Authors: Pant Pradeep , Afshan Shaikh Saher , Jayaram B. 
Published: November 2016

AbstractAsymmetry (5′→3′) associated with each strand of the deoxyribonucleic acid (DNA) is inherent in the sugar‐phosphate backbone connectivity and is essential for replication and transcription. We note that this asymmetry is due to one single chemical bond (C3′ to C2′) in each nucleotide unit, and the absence of this bond results in directionally symmetric nucleic acids. We also discovered that creation of an extra chemical bond (C5′ to C2′) can lead to a symmetric backbone. Keeping their potential synthetic and therapeutic interest in mind, we designed a few novel symmetric nucleic acids. We investigated their conformational stability and flexibility via detailed all atom explicit solvent 100‐ns long molecular dynamics simulations and compared the resulting structures with that of regular B‐DNA. Quite interestingly, some of the symmetric nucleic acids retain the overall double helical structure indicating their potential for integration in physiological DNA without causing major structural perturbations.
Optimized Energetic Usage of Brewers' Spent Grains
Authors: Weger Andreas , Jung Rolf , Stenzel Fabian , Hornung Andreas 
Published: November 2016

AbstractBrewers' spent grains (BSG) are a by‐product of beer production which are traditionally used as animal feed. Since this option is declining, the energetic usage becomes an interesting alternative. Although a lot of research projects have been carried out during the last 30 years there is still no mature strategy available. One possibility could be the mechanical pretreatment of BSG to reach an optimized energetic usage. Due to the transfer of digestible components into the press water, the press cake largely consists of combustible components. The press water can be digested to biogas, the press cake can be co‐incinerated with wood chips. Although BSG cannot cover the complete energy supply of breweries, it can be an incentive to realize 100 % renewable energy concepts at breweries.
Pristine Ta3N5 Nanotubes: Trap‐Driven High External Biasing Perspective in Semiconductor/Electrolyte Interfaces
Authors: Khan Sherdil , Santos Marcos J. L. , Malfatti Célia F. , Dupont Jairton , Teixeira Sérgio R. 
Published: November 2016

AbstractTa3N5 is a promising photoelectrode for solar hydrogen production; however, to date pristine Ta3N5 electrodes without loading co‐catalysts have presented limited photoelectrochemical (PEC) performance. In particular, large external biasing has been required to run water oxidation, the origin of which is investigated herein. Ta3N5 nanotubes (NTs) prepared by nitridation were characterized by a wide range of techniques. The bandgap was confirmed by a novel PEC technique. Nondestructive synchrotron‐excited XPS has shown the presence of reduced Ta species deeper in the Ta3N5 surface. Lower photocurrent and transient spikes that were intense at lower applied biasing were observed under water oxidation; however, spikes were inhibited in the presence of a sacrificial agent and photocurrent was improved even at low biasing. It was observed for the first time that the lower PEC performance under water oxidation can be attributed to the presence of interband trapping states associated with pristine Ta3N5 NTs/electrolyte junction. These states correspond to the structural defects in Ta3N5, devastate PEC performance, and present the necessity to apply higher biasing. The key to circumvent them is to use a sacrificial agent in the electrolyte or to load a suitable co‐catalyst to avoid hole accumulation under water oxidation, thereby improving the phootocurrent. The findings on the interband states could also provide guidance for the investigation of PEC properties of new types of semiconducting devices.
Slicing Diamond—A Guide to Deriving sp3‐Si Allotropes
Authors: Jantke Laura‐Alice , Stegmaier Saskia , Karttunen Antti J. , Fässler Thomas F. 
Published: November 2016

AbstractSilicon is the most important material for solar cells. However, its low conversion rate/quantum efficiency requires a rather high material consumption. Thus, researchers undertake enormous experimental and theoretical efforts to find alternative Si allotropes with a better efficiency and in the ideal case a direct electronic band gap. In recent years and months many new allotropic Si structures have been reported; however, they are often described incoherently and without context to existing structures. Our approach allows a classification of many of these allotropes and a relation of their structures to substructures of, for example, known Zintl phases. For this so‐called “chemi‐inspired” search for promising Si structures we present a “construction kit” as a guide to introducing a large number of tetrahedral Si allotropes, all derived by a modification of the pristine cubic diamond structure. In addition, this approach allows us to realize structural (topological) relationships between experimentally accessible Zintl phases of different composition, such as open tetrahedral frameworks, to a yet unknown extent, including even known phase transitions of specific Zintl phases. In topological, structural, and computational analyses (on a DFT‐PBE0/SVP level of theory) we show the close relationship of ten low‐energy Si structures derived from the cubic diamond modification; five of them are new, and some show quasi‐direct band gaps. A simple deviation of this approach enables the construction of many more tetrahedral structures.
Catalytic Hydrogen Production by Ruthenium Complexes from the Conversion of Primary Amines to Nitriles: Potential Application as a Liquid Organic Hydrogen Carrier
Authors: Ventura‐Espinosa David , Marzá‐Beltrán Aida , Mata Jose A. 
Published: November 2016

AbstractThe potential application of the primary amine/nitrile pair as a liquid organic hydrogen carrier (LOHC) has been evaluated. Ruthenium complexes of formula [(p‐cym)Ru(NHC)Cl2] (NHC=N‐heterocyclic carbene) catalyze the acceptorless dehydrogenation of primary amines to nitriles with the formation of molecular hydrogen. Notably, the reaction proceeds without any external additive, under air, and under mild reaction conditions. The catalytic properties of a ruthenium complex supported on the surface of graphene have been explored for reutilization purposes. The ruthenium‐supported catalyst is active for at least 10 runs without any apparent loss of activity. The results obtained in terms of catalytic activity, stability, and recyclability are encouraging for the potential application of the amine/nitrile pair as a LOHC. The main challenge in the dehydrogenation of benzylamines is the selectivity control, such as avoiding the formation of imine byproducts due to transamination reactions. Herein, selectivity has been achieved by using long‐chain primary amines such as dodecylamine. Mechanistic studies have been performed to rationalize the key factors involved in the activity and selectivity of the catalysts in the dehydrogenation of amines. The experimental results suggest that the catalyst resting state contains a coordinated amine.
Hydrated and Solvated Tin(II) Ions in Solution and the Solid State, and a Coordination Chemistry Overview of the d10s2 Metal Ions
Authors: Persson Ingmar , D'Angelo Paola , Lundberg Daniel 
Published: November 2016

AbstractThe coordination chemistry of d10s2 metal ions is strongly affected by an (at least partially) occupied d10s2 metal ion–ligand atom antibonding orbital, which may cause a void in the coordination sphere due to repulsion between the electrons in the antibonding orbital on the metal ion and those on the ligands. The character of the formed d10s2 metal ion–ligand atom bond plays an important role in the electron density in the antibonding orbital and thereby also in the coordination chemistry. The hydrated tin(II) ion, [Sn(H2O)3]2+, and the trihydroxidostannate ion, [Sn(OH)3]−, have very different mean Sn−O bond lengths (2.21 and 2.08 Å, respectively) and O‐Sn‐O angles (ca. 78 and 90°, respectively) both in the solid state and in solution. On increasing the covalency of the tin(II)–ligand bonds, the repulsion decreases and higher coordination numbers are obtained, as seen in the dimethylsulfoxide‐ and N,N‐dimethylthioformamide‐solvated tin(II) ions, both of which are five‐coordinate with square‐pyramidal structures.
Single‐Electron Transfer between CuX2 and Thiols Determined by Extended X‐Ray Absorption Fine Structure Analysis: Application in Markovnikov‐Type Hydrothiolation of Styrenes
Authors: Yi Hong , Song Chunlan , Li Yiying , Pao Chih‐Wen , Lee Jyh‐Fu , Lei Aiwen 
Published: November 2016

AbstractTransition‐metal mediated C−S bond formation using thiol compounds has been widely used in recent years. However, there has been less focus on the interaction between the metal and thiol compounds. In this work, we have successfully evidenced the single‐electron transfer between CuX2 and thiophenol utilizing EXAFS. The fitting EXAFS results reveal that two halide anions are coordinated with the CuI center, whereas no sulfur atom is observed in the first coordination sphere. This CuI ate complex serves as the key intermediate for the proton transfer in the application of Markovnikov‐type hydrothiolation reactions.
Self‐Regulated Glucose‐Sensitive Neoglycoenzyme‐Capped Mesoporous Silica Nanoparticles for Insulin Delivery
Authors: Oroval Mar , Díez Paula , Aznar Elena , Coll Carmen , Marcos María Dolores , Sancenón Félix , Villalonga Reynaldo , Martínez‐Máñez Ramón 
Published: November 2016

AbstractWe describe herein the preparation of glucose‐sensitive capped mesoporous silica nanoparticles for insulin delivery. The new material consists of an expanded‐pore nanometric silica support grafted with 1‐propyl‐1‐H‐benzimidazole groups, loaded with fluorescein isothiocyanate‐labeled insulin (FITC‐Ins) and capped by the formation of inclusion complexes between cyclodextrin‐modified glucose oxidase (CD‐GOx) and the benzimidazole groups grafted on the mesoporous support. Insulin delivery from the gated material in simulated blood plasma was assessed upon addition of glucose. Glucose is transformed by GOx into gluconic acid, which promoted the dethreading of the benzimidazole–CD‐GOx inclusion complexes, allowing cargo release. Small quantities of this support would be needed to release the amount of insulin necessary to decrease diabetic blood glucose concentrations to regular levels.
Zukunftsweisende Methoden der Prozessführung bei der Bierherstellung
Authors: Geier Dominik , Whitehead Iain , Birle Stephan , Becker Thomas 
Published: November 2016

AbstractDer Prozess der Bierherstellung präsentiert sich seit jeher als Triebkraft und prädestiniertes Einsatzgebiet für Innovationen – von der Einführung der modernen Kältetechnik durch Carl von Linde bis zur Etablierung von Fertigungsphilosophien wie der Process Analytical Technology (PAT) Initiative. Die PAT ist ein innovatives Werkzeug zur Gestaltung einer optimalen Prozessführung mit dem Ziel einer gesicherten Produktqualität. Im Gegensatz zu der in der Praxis etablierten Produktfreigabe mittels aufwändiger Laboranalytik wird hierbei eine prozessorientierte Validierung und Freigabe in Echtzeit angestrebt.
Integration of Multiple Analytical and Computational Tools for the Discovery of High‐Potency Enzyme Inhibitors from Herbal Medicines
Authors: Song Hui‐Peng , Wang Hong , Liang Jin‐Xiu , Qian Cheng , Wu Si‐Qi , Xu Wen‐Jun , Wu Bin , Liu Xin‐Guang , Li Ping , Yang Hua 
Published: November 2016

AbstractHerbal medicines (HMs) are an important source of drugs. In this study, an efficient strategy integrating ultrafiltration LC–MS, microplate bioassays, and molecular docking was proposed to screen high‐potency enzyme inhibitors from HMs. Using this strategy, the structure–activity relationships (SARs) including binding‐affinity‐based SAR, enzymatic‐activity‐based SAR, and structural‐complementarity‐based SAR of compounds in an HM can be analyzed to provide abundant information for drug discovery. A prominent advantage of the approach is that it offers a multidimensional perspective to understand enzyme–ligand interactions, which could help to avoid false‐positive screening results brought by a single method. By using xanthine oxidase (XOD) as an illustrative case, two types of potent XOD inhibitors, including flavones and coumarins, were successfully screened out from an HM of Ginkgo biloba. The study is expected to set a solid foundation for multidisciplinary cooperation in drug discovery.
Potent and Selective Non‐hydroxamate Histone Deacetylase 8 Inhibitors
Authors: Kleinschek Alexander , Meyners Christian , Digiorgio Eros , Brancolini Claudio , Meyer‐Almes Franz‐Josef 
Published: November 2016

AbstractSpecific inhibition of histone deacetylase 8 (HDAC8) has been suggested as a promising option for the treatment of neuroblastoma and T‐cell malignancies. A novel class of highly potent and selective HDAC8 inhibitors with a pyrimido[1,2‐c][1,3]benzothiazin‐6‐imine scaffold was studied that is completely different from the traditional concept of HDAC inhibitors comprising a zinc binding group (ZBG), in most cases a hydroxamate group, a spacer, and a capping group that may interact with the surface of the target protein. Although lacking a ZBG, some of the new compounds were shown to have outstanding potency against HDAC8 in the single‐digit nanomolar range. The pyrimido[1,2‐c][1,3]benzothiazin‐6‐imines also inhibited the growth of solid and hematological tumor cells. The small size and beneficial physicochemical properties of the novel HDAC inhibitor class underline the high degree of drug likeness. This and the broad structure–activity relationship suggest great potential for the further development of compounds with the pyrimido[1,2‐c][1,3]benzothiazin‐6‐imine scaffold into innovative and highly effective therapeutic drugs against cancer.
Color harmony in two‐piece garments
Authors: Huang Min , Cui Guihua , Melgosa Manuel , García Pedro A. , Liu Haoxue , Liu Yu , Luo M. Ronnier 
Published: November 2016

AbstractUsing a categorical scale of 10 U, we have assessed color harmony in two‐piece garments (jackets‐trousers) considering a vicenarian and a quinquagenarian style. The experiment was performed by a panel of 59 Chinese observers (26 males and 33 females) with normal color vision and ages ranging 20–78 years, considering 300 color combinations for each of the two styles. For a given color combination, comparing results in the vicenarian/quinquagenarian styles for female/male observers, and observers below/above 45 years old, we found generally higher harmony scores for the vicenarian style, male observers, and observers older than 45 years. We found statistically significant differences (Welch two‐sample t test, P < 0.001) between color‐harmony results for the vicenarian and quinquagenarian styles, as well as considering the scores reported both by male/female observers and by observers below/above 45 years old. We propose a very simple lineal model fitting our current results with an average root mean square error (RMSE) of 0.70 U in our 10‐unit scale, which is below the one achieved by other complex models previously proposed, and also below the inter‐ and intra‐observer variability in our experiment. From our total experimental results, each of the five traditional color‐harmony principles (complementary hues and equal lightness, chroma, tone, and hue) was found to be valid at a low percentage (53–58% of the cases). © 2016 Wiley Periodicals, Inc. Col Res Appl, 42, 498–511, 2017
Tailoring Microbial Electrochemical Cells for Production of Hydrogen Peroxide at High Concentrations and Efficiencies
Authors: Young Michelle N. , Links Mikaela J. , Popat Sudeep C. , Rittmann Bruce E. , Torres César I. 
Published: November 2016

AbstractA microbial peroxide producing cell (MPPC) for H2O2 production at the cathode was systematically optimized with minimal energy input. First, the stability of H2O2 was evaluated using different catholytes, membranes, and catalyst materials. On the basis of these results, a flat‐plate MPPC fed continuously using 200 mm NaCl catholyte at a 4 h hydraulic retention time was designed and operated, producing H2O2 for 18 days. H2O2 concentration of 3.1 g L−1 H2O2 with 1.1 Wh g−1 H2O2 power input was achieved in the MPPC. The high H2O2 concentration was a result of the optimum materials selected. The small energy input was largely the result of the 0.5 cm distance between the anode and cathode, which reduced ionic transport losses. However, >50 % of operational overpotentials were due to the 4.5–5 pH unit difference between the anode and cathode chambers. The results demonstrate that a MPPC can continuously produce H2O2 at high concentration by selecting compatible materials and appropriate operating conditions.