bluuebunny/crossref_metadata_2025_split huggingface dataset:
Compositional mapping of the mature anterior cruciate ligament‐to‐bone insertion
Authors: Qu Dovina , Subramony Siddarth D. , Boskey Adele L. , Pleshko Nancy , Doty Stephen B. , Lu Helen H. 
Published: February 2017

ABSTRACTThe anterior cruciate ligament (ACL)‐to‐bone interface constitutes a complex, multi‐tissue structure comprised of contiguous ligament, non‐mineralized fibrocartilage, mineralized fibrocartilage, and bone regions. This composite structure enables load transfer between structurally and functionally dissimilar tissues and is critical for ligament homeostasis and joint stability. Presently, there is a lack of quantitative understanding of the matrix composition and organization across this junction, especially after the onset of skeletal maturity. The objective of this study is to characterize the adult bovine ACL‐to‐bone interface using Fourier transform infrared spectroscopic imaging (FTIRI), testing the hypothesis that regional changes in collagen, proteoglycan, and mineral distribution, as well as matrix organization, persist at the mature insertion. It was observed that while collagen content increases continuously across the adult interface, collagen alignment decreases between ligament and bone. Proteoglycans were primarily localized to the fibrocartilage region and an exponential increase in mineral content was observed between the non‐mineralized and mineralized regions. These observations reveal significant changes in collagen distribution and alignment with maturity, and these trends underscore the role of physiologic loading in postnatal matrix remodeling. Findings from this study provide new insights into interface organization and serve as benchmark design criteria for interface regeneration and integrative soft tissue repair. © 2017 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 35:2513–2523, 2017.
Strain shielding inspired re‐design of proximal femoral stems for total hip arthroplasty
Authors: Cilla Myriam , Checa Sara , Duda Georg N. 
Published: February 2017

ABSTRACTA large number of hip prosthesis with different designs have been developed. However, the influence of hip implant design changes on the strains induced in the bone remains unclear. The purpose of this study is to better understand the mechanics of short stem total hip arthroplasty. Specifically, it investigates whether strain shielding can be avoided by changing implant shape and/or material properties. It is hypothesized that the re‐design of existing implant designs can result in further reduction of strain shielding and thus keep bone loss minimal following total hip replacement. Finite element methods were used to compare healthy and implanted models. The local mechanics strains/stresses in the intact and implanted femurs were determined under patient‐specific muscle and joint contact forces. Results suggest that small changes in implant geometry and material properties have no major effect on strain shielding. Furthermore, it was found that improvement depends on a dramatic re‐design of the original implant design. Whereas the benefit of this strategy of modification of the original geometry of a given short‐stemmed hip consists in reduced bone remodeling, care should be taken with regard to long‐term bone anchorage and implant fatigue strength. It is also shown that geometrical and material changes have a limited potential in avoiding strain shielding even in short‐stemmed implants. Finally, it is suggested that an understanding of the influence of these changes on the strain distribution within the bone can guide in the process of optimizing the current stem designs toward minimal strain shielding effects. © 2017 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 35:2534–2544, 2017.
Illumina sequencing‐based analysis of sediment bacteria community in different trophic status freshwater lakes
Authors: Wan Yu , Ruan Xiaohong , Zhang Yaping , Li Rongfu 
Published: February 2017

AbstractSediment bacterial community is the main driving force for nutrient cycling and energy transfer in aquatic ecosystem. A thorough understanding of the community's spatiotemporal variation is critical for us to understand the mechanisms of cycling and transfer. Here, we investigated the sediment bacterial community structures and their relations with environmental factors, using Lake Taihu as a model system to explore the dependence of biodiversity upon trophic level and seasonality. To combat the limitations of conventional techniques, we employed Illumina MiSeq Sequencing and LeFSe cladogram to obtain a more comprehensive view of the bacterial taxonomy and their variations of spatiotemporal distribution. The results uncovered a 1,000‐fold increase in the total amount of sequences harvested and a reverse relationship between trophic level and the bacterial diversity in most seasons of a year. A total of 65 phyla, 221 classes, 436 orders, 624 families, and 864 genera were identified in the study area. Delta‐proteobacteria and gamma‐proteobacteria prevailed in spring/summer and winter, respectively, regardless trophic conditions; meanwhile, the two classes dominated in the eutrophication and mesotrophication lake regions, respectively, but exclusively in the Fall. For LEfSe analysis, bacterial taxon that showed the strongest seasonal or spatial variation, majority had the highest abundance in spring/summer or medium eutrophication region, respectively. Pearson's correlation analysis indicated that 5 major phyla and 18 sub‐phylogenetic groups showed significant correlation with trophic status. Canonical correspondence analysis further revealed that porewater NH4+‐N as well as sediment TOM and NOx‐N are likely the dominant environmental factors affecting bacterial community compositions.
Well‐defined polyisoprene‐grafted silica nanoparticles via the RAFT process
Authors: Khani Mohammad M. , Abbas Zaid M. , Benicewicz Brian C. 
Published: February 2017

ABSTRACTThe preparation of well‐defined polyisoprene‐grafted silica nanoparticles (PIP‐g‐SiO2 NPs) was investigated. Surface initiated reversible addition fragmentation chain transfer (SI‐RAFT) polymerization was used to polymerize isoprene from the surface of 15 nm silica NPs. A high temperature stable trithiocarbonate RAFT agent was anchored onto the surface of particles with controllable graft densities. The polymerization of isoprene mediated by silica anchored RAFT with different densities were investigated and compared to the polymerization mediated by free RAFT agents. The effects of different temperatures, initiators, and monomer feed ratios on the kinetics of the SI‐RAFT polymerization were also investigated. Using this technique, block copolymers of polyisoprene and polystyrene on the surface of silica particles were also prepared. The well‐defined synthesized PIP‐g‐SiO2 NPs were then mixed with a polyisoprene matrix which showed a good level of dispersion throughout the matrix. These tunable grafted particles have potential applications in the field of rubber nanocomposites. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017, 55, 1493–1501
Correlation of pre‐operative plasma protein concentrations in cardiac surgery patients with bleeding outcomes using a targeted quantitative proteomics approach
Authors: Clendenen Nathan , Tollefson Ashley , Dzieciatkowska Monika , Cambiaghi Alice , Ferrario Manuela , Kroehl Miranda , Banerjee Anirban , D'Alessandro Angelo , Hansen Kirk C. , Weitzel Nathaen 
Published: February 2017

PurposeDespite recent advancements in the use of thrombelastography (TEG) in the surgical setting, adequate technology to accurately predict bleeding phenotypes for patients undergoing cardiopulmonary bypass on the basis of non‐mechanical parameters is lacking. While basic science and translational studies have provided key mechanistic insights about the protein components of coagulation cascades and regulatory mediators of hemostasis and fibrinolysis, targeted protein assays are still missing and the association of protein profiles to bleeding phenotypes and TEG readouts have yet to be discovered.ObjectiveTo identify protein biomarkers of bleeding phenotypes of cardiopulmonary bypass patients in pre‐operative plasma.Experimental designWe applied a targeted proteomics approach to quantify 123 plasma proteins from 23 patients undergoing cardiopulmonary bypass (CPB) and sternotomy. We then correlated these measurements to bleeding outcomes and TEG parameters, associated with speed of clot formation and strength.ResultsIn this pilot study, we demonstrate the feasibility of protein quantitation as a viable strategy to predict low versus high bleeding phenotypes (loss of < or > than 20% of estimated blood volume, calculated as 70 mL/kg for BMI<29.9, 60 mL/kg for BMI = 30–39.9, and 50 mL/kg for BMI>40. Statistical elaborations highlighted a core set of proteins showing significant correlations to either total blood loss or TEG R/MA parameters.Conclusion and clinical relevanceThough prospective verification and validation in larger cohorts will be necessary, this report suggests a potential for targeted quantitative proteomics of pre‐operative plasma protein concentrations in the prediction of estimated blood loss following CPB.
3‐Oxobutanamides in Heterocyclic Synthesis, Synthesis Approaches for new Pyridines, Pyrimidines and their Fused Derivatives
Authors: Hussein Abdel Haleem M. , El‐Adasy Abu‐Bakr A. , Khames Ahmed A. , Atalla Ahmed A. , Abdel‐Rady Mohamed 
Published: February 2017

AbstractCondensation of 3‐oxobutanamide derivative 1 with DMF‐DMA afforded the thiazolopyrimidines 4, pyridine derivative 7 and naphthyridines 12 depending on the different reaction conditions. Condensation of 1 with triethylorthoformate afforded ethoxymethylene derivative 3. The ethoxymethylenes 3 reacted with different nucleophilic reagents to yield 14, 15, 20 and 23–25 respectively. Also, it reacted with malononitrile and ethyl cyanoacetate to give pyridine derivatives 28 a,b. Finally, the ethoxymethylenes 3 reacted with β‐naphthol to yield the benzoquinoline derivative 34.
Production of Benzene from 2‐Hydroxybenzaldehyde by Various Reaction Paths using IRC Calculations within a DFT framework
Authors: Verma Anand M. , Kishore Nanda 
Published: February 2017

AbstractThe bio‐oil produced from pyrolysis of lignocellulosic biomass comprises of several oxy‐catalogues such as acids, alcohols, aldehydes, furans, phenols, etc. The oxy‐functionals in the bio‐oils vitiate the quality of bio‐oil, therefore, the unprocessed bio‐oils cannot be used directly to transportation vehicles. In this work, 2‐hydroxybenzaldehyde (2‐HB) has been taken as bio‐oil model component and carried out seven reaction pathways to produce benzene and other important intermediate products such as phenol, benzaldehyde, etc. The first reaction pathway is about the cleavage of formyl group of 2‐HB followed by single step hydrogenation reaction to produce phenol which further produces benzene component. The reaction pathway 2 is the hydrogen migration reaction followed by cleavage of formyl group and the reaction pathway 3 is decarbonylation reaction of 2‐hydroxybenzaldehyde to produce phenol component. The reaction pathway 4 is single atom hydrogenation at the aromatic carbon of Caromatic‐CHO sigma bond followed by the removal of formyl group to produce phenol. Similarly, the reaction pathway 5 starts with a single atom hydrogenation at the aromatic carbon of Caromatic‐OH sigma bond followed by hydroxyl group removal to produce benzaldehyde component. The reaction pathway 6 is the dehydrogenation reaction of formyl group followed by CO removal and a single step hydrogenation to produce phenol. The reaction pathway 7 directly cleaves the hydroxyl functional followed by hydrogenation reaction to produce benzaldehyde which further follows two sub‐pathways to produce benzene. The direct cleavages of hydroxyl and formyl functionals are not favourable as they require very high amount of energetics. Instead, the single atom hydrogenation to the aromatic carbon of Caromatic‐X (X=•OH or •CHO) followed by the oxy‐functional removal is found to be favourable reaction pathway.
Improving Photocatalytic Activity: Versatile Polyelectrolyte – Photosensitizer Assemblies for Methyl Viologen Reduction
Authors: Kutz Anne , Gröhn Franziska 
Published: February 2017

AbstractIn this study, we introduce a versatile polyelectrolyte‐photosensitizer self‐assembled system based on non‐covalent interaction showing highly efficient photocatalytic behavior in terms of methyl viologen reduction. The photocatalytic performance of the dendrimer‐dye system under visible light irradiation is modified to be more than 6‐times higher compared to the performance of the pure photosensitizer Rose Bengal. By adjusting the pH the self‐assembled structure can be size‐controlled. At the same time the underlying interaction forces change from mainly electrostatic nature to hydrogen and halogen bonding, a combination of forces reported here for the first time for dendrimer based assemblies. While strong electrostatic interaction of oppositely charged components at low pH hinders catalytic activity, the structure exhibits highly increased efficiency upon structure formation at high pH. Thus, a pH and loading ratio dependent photocatalytic system with potential for efficient solar energy conversion via photocatalysis has been established.
Structure‐Activity Relationships of Terpendole E and Its Natural Derivatives.
Authors: Nagumo Yoko , Motoyama Takayuki , Hayashi Toshiaki , Hirota Hiroshi , Aono Harumi , Kawatani Makoto , Osada Hiroyuki , Usui Takeo 
Published: February 2017

AbstractTerpendole E (TerE) is the first natural product that inhibits mitotic kinesin Eg5 (kinesin spindle protein). Recently, TerE is suggested to have a different binding site and/or inhibitory mechanism than other L5 loop‐binding type Eg5 inhibitors. Here, we report the structure‐activity relationships (SARs) of natural TerE derivatives, including two compounds not reported before. Our SAR results indicated that the paspaline‐like indole‐diterpene skeleton is important for Eg5 inhibition, and that both further oxidation except for 11‐position and further prenylation decreases the Eg5 inhibitory activity.
A Comprehensive Depiction of the Furan‐Maleimide Coupling via Kinetic and Thermodynamic Investigations of the Diels‐Alder Reaction of Poly(styrene–co‐2‐vinylfuran) with Maleimides
Authors: Buonerba Antonio , Lapenta Rosita , Ortega Sánchez Sheila , Capacchione Carmine , Milione Stefano , Grassi Alfonso 
Published: February 2017

AbstractCopolymers of styrene with 2‐vinylfuran (S‐co‐2VF) were reacted with maleimides to yield functionalized copolymers via Diels‐Alder (DA) reaction. The polymer compositions and the chemical structure of the DA cycloadducts were fully characterized by means of NMR spectroscopy. The kinetic and thermodynamic parameters were thus assessed for the DA and backward reaction (r‐DA) to gain information on this click reaction using a set of equations properly designed. The VT NMR monitoring of the reactions allowed to calculate the apparent rate constants for the formation and decoupling of the DA cycloadducts with both the endo and exo configurations in the range of temperature 70–120 °C. The activation energy barriers of 47.8 ± 5.6 kJ mol−1 and 174 ± 17 kJ mol−1 were calculated from the Arrhenius plots for the DA and r‐DA reactions, respectively. The Eyring‐Polanyi equation permitted also to assess the enthalpic and entropic contributions of 171 ± 17 kJ mol−1 and 0.09 ± 0.15 kJ K−1 mol−1 for the r‐DA reaction. The thermodynamic equilibrium constants yielded the enthalpy (‐157 ± 14 kJ mol−1) and entropy (‐370 ± 40 J K−1 mol−1) of formation of the DA cycloadducts.
Anti‐Solvent Assisted Crystallization Processed Methylammonium Bismuth Iodide Cuboids towards Highly Stable Lead‐Free Perovskite Solar Cells
Authors: Mali Sawanta S. , Kim Hyungjin , Kim Do‐Heyoung , Kook Hong Chang 
Published: February 2017

AbstractIn the present investigation, lead–free methylammonium bismuth iodide ((CH3NH3)3Bi2I9) (MAIB) perovskite cuboids has been synthesized by antisolvent assisted crystallization solution process (ASACP). The optical measurements showed a strong absorption band around 550 nm with 2.1 eV band gap. The fabricated mesoporous type device showed good performance with current density (JSC) over 1.10 mAcm−2, open circuit voltage (VOC) 0.653 V, fill factor (FF) 0.496 with 0.356 % power conversion efficiency (PCE) which is much higher than convetional processed (CP) i. e. 0.069 %. Further these devices were studied for their air and moisture stability and our device shows excellent high stability more than 60 days.
An Efficient Lipase‐Catalyzed Synthesis of Fatty Acid Derivatives of Vanillylamine with Antiherpetic Activity in Acyclovir‐Resistant Strains
Authors: Chanquia Santiago N. , Boscaro Nadia , Alché Laura , Baldessari Alicia , Liñares Guadalupe García 
Published: February 2017

AbstractA series of eleven N‐fatty acid derivatives of vanillylamine was synthesized following an enzymatic approach, in excellent yield and a chemoselective way. The excellent results obtained by catalysis of Thermomyces lanuginosus lipase made the procedure very efficient, considering the low amount of enzyme required and its lower price in comparison with other commercial lipases. The influence of various reaction parameters in the lipase‐catalyzed reactions, such as enzyme source, nucleophile/substrate ratio, enzyme/substrate ratio, solvent and temperature, was studied. In order to evaluate the influence of the fatty acid chain length and configuration on the reaction rate and yield, HPLC analysis and molecular modeling experiments were performed. The results showed that a chain length between 12–14 carbon atoms favors the activity of the enzyme, while insaturation had no effect on the reaction rate. These facts confirm the experimental results. In addition, some of the evaluated compounds exhibited antiviral activity against Herpes simplex virus type 1 (HSV‐1) KOS strain (TK+) and Field and B2006 strains (TK‐) in Vero cells.
The relationship between evolutionary coupling and defects in large industrial software
Authors: Kirbas Serkan , Caglayan Bora , Hall Tracy , Counsell Steve , Bowes David , Sen Alper , Bener Ayse 
Published: February 2017

AbstractEvolutionary coupling (EC) is defined as the implicit relationship between 2 or more software artifacts that are frequently changed together. Changing software is widely reported to be defect‐prone. In this study, we investigate the effect of EC on the defect proneness of large industrial software systems and explain why the effects vary. We analysed 2 large industrial systems: a legacy financial system and a modern telecommunications system. We collected historical data for 7 years from 5 different software repositories containing 176 thousand files. We applied correlation and regression analysis to explore the relationship between EC and software defects, and we analysed defect types, size, and process metrics to explain different effects of EC on defects through correlation. Our results indicate that there is generally a positive correlation between EC and defects, but the correlation strength varies. Evolutionary coupling is less likely to have a relationship to software defects for parts of the software with fewer files and where fewer developers contributed. Evolutionary coupling measures showed higher correlation with some types of defects (based on root causes) such as code implementation and acceptance criteria. Although EC measures may be useful to explain defects, the explanatory power of such measures depends on defect types, size, and process metrics.
Cloud architecture continuity: Change models and change rules for sustainable cloud software architectures
Authors: Pahl Claus , Jamshidi Pooyan , Weyns Danny 
Published: February 2017

AbstractCloud systems provide elastic execution environments of resources that link application and infrastructure/platform components, which are both exposed to uncertainties and change. Change appears in 2 forms: the evolution of architectural components under changing requirements and the adaptation of the infrastructure running applications. Cloud architecture continuity refers to the ability of a cloud system to change its architecture and maintain the validity of the goals that determine the architecture. Goal validity implies the satisfaction of goals in adapting or evolving systems. Architecture continuity aids technical sustainability, that is, the longevity of information, systems, and infrastructure and their adequate evolution with changing conditions. In a cloud setting that requires both steady alignment with technological evolution and availability, architecture continuity directly impacts economic sustainability. We investigate change models and change rules for managing change to support cloud architecture continuity. These models and rules define transformations of architectures to maintain system goals: Evolution is about unanticipated change of structural aspects of architectures, and adaptation is about anticipated change of architecture configurations. Both are driven by quality and cost, and both represent multidimensional decision problems under uncertainty. We have applied the models and rules for adaptation and evolution in research and industry consultancy projects.
Preview predictive control layer design based upon known wind turbine blade‐pitch controllers
Authors: Lio W. H. , Jones B. Ll. , Rossiter J. A. 
Published: February 2017

AbstractThe use of upstream wind measurements has motivated the development of blade‐pitch preview controllers for improving rotor speed tracking and structural load reduction beyond that achievable via conventional feedback control. Such preview controllers, typically based upon model predictive control (MPC) for its constraint handling properties, alter the closed‐loop dynamics of the existing blade‐pitch feedback control system. This can result in a deterioration of the robustness properties and performance of the existing feedback control system. Furthermore, performance gains from utilising the upcoming real‐time measurements cannot be easily distinguished from the feedback control, making it difficult to formulate a clear business case for the use of preview control. Therefore, the aim of this work is to formulate a modular MPC layer on top of a given output‐feedback blade‐pitch controller, with a view to retaining the closed‐loop robustness and frequency‐domain performance of the latter. The separate nature of the proposed controller structure enables clear and transparent quantification of the benefits gained by using preview control, beyond that of the underlying feedback controller. This is illustrated by results obtained from high‐fidelity closed‐loop turbine simulations, showing the proposed control scheme incorporating knowledge of the oncoming wind and constraints achieved significant 43% and 30% reductions in the rotor speed and flap‐wise blade moment standard deviations, respectively. Additionally, the chance of constraint violations on the rotor speed decreased remarkably from 2.15% to 0.01%, compared to the nominal controller. Copyright © 2017 John Wiley & Sons, Ltd.