bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Combinational Strategy of Model Disturbance and Outlier Comparison to Define Applicability Domain in Quantitative Structural Activity Relationship
Authors: Yan Jun , Zhu Wei‐Wei , Kong Bo , Lu Hong‐Bing , Yun Yong‐Huan , Huang Jian‐Hua , Liang Yi‐Zeng 
Published: May 2014

AbstractIn order to define an applicability domain for quantitative structure‐activity relationship modeling, a combinational strategy of model disturbance and outlier comparison is developed. An indicator named model disturbance index was defined to estimate the prediction error. Moreover, the information of the outliers in the training set was used to filter the unreliable samples in the test set based on “structural similarity”. Chromatography retention indices data were used to investigate this approach. The relationship between model disturbance index and prediction error can be found. Also, the comparison between the outlier set and the test set could provide additional information about which unknown samples should be paid more attentions. A novel technique based on model population analysis was used to evaluate the validity of applicability domain. Finally, three commonly used methods, i.e. Leverage, descriptor range‐based and model perturbation method, were compared with the proposed approach.
Future De Novo Drug Design
Authors: Schneider Gisbert 
Published: May 2014

AbstractThe computer‐assisted generation of new chemical entities (NCEs) has matured into solid technology supporting early drug discovery. Both ligand‐ and receptor‐based methods are increasingly used for designing small lead‐ and druglike molecules with anticipated multi‐target activities. Advanced “polypharmacology” prediction tools are essential pillars of these endeavors. In addition, it has been realized that iterative design‐synthesis‐test cycles facilitate the rapid identification of NCEs with the desired activity profile. Lab‐on‐a‐chip platforms integrating synthesis, analytics and bioactivity determination and controlled by adaptive, chemistry‐driven de novo design software will play an important role for future drug discovery.
Managing Osteoarthritis in Primary Care: Exploring Healthcare Professionals’ Views on a Multiple‐Joint Intervention Designed to Facilitate Self‐Management
Authors: Patel Geeta , Walsh Nicola , Gooberman‐Hill Rachael 
Published: May 2014

AbstractAimOsteoarthritis (OA) is one of the most common musculoskeletal conditions and a major cause of chronic pain and disability. Self‐management of OA through education and exercise are recommended as core treatments. Current research has demonstrated the effectiveness of these approaches, but most trials tailor interventions for specific joints. The aim of the present study was to explore healthcare professionals’ views on a group‐based exercise intervention designed to facilitate the self‐management of OA in the lower limbs and/or lower back.MethodsIndividual semi‐structured interviews were conducted with 20 healthcare professionals (nine general practitioners, ten physiotherapists and one community‐based rheumatologist). The interviews were audio‐recorded, transcribed and analysed using thematic analysis.ResultsThree themes were identified: 1) Patient understanding of osteoarthritis; 2) Multiple‐joint approach and 3) Practical aspects of the intervention. Healthcare professionals stated the usefulness of the intervention in improving patients’ knowledge about their condition and self‐management. They commented on including patients affected with OA in multiple or different lower limb sites in the intervention. They considered this a positive move, as they viewed self‐management techniques as applicable to more than one affected joint in the lower body. Consideration of the practical aspects of the intervention included thoughts on an appropriate facilitator, the need to ensure accessibility to patients and ways to exercise once the intervention had ended.ConclusionHealthcare professionals saw the intervention as an acceptable and feasible approach to facilitate the self‐management of OA. This study has implications for developing and implementing cost‐effective interventions in primary care settings. Copyright © 2014 John Wiley & Sons, Ltd.
Managing the politics of innovation and sustainability
Authors: Schepers Stefan 
Published: May 2014

PurposePolicy objectives and government interventions about sustainability resulting from social debates forces business models to adapt and determines the kind of innovation that is required and the ways in which it can be achieved. Yet, governments' role in defining sustainability and innovation is often overlooked, and new ways of managing the government dimension of sustainability is required as well as the development of corporate strategies encompassing inclusive visions of the corporations' role in society.Design/methodology/approachThis article aims to examine the issue from various perspectives in view of doing further research.FindingsThe management of innovation for sustainability requires increased collaboration and mentoring by public governance systems and the elaboration of coherent and inclusive strategic visions also serving the public interest when setting corporate strategies.Originality/valueThe article is based on political and economic writings and on practical experience in the public and private sectors. Copyright © 2014 John Wiley & Sons, Ltd.
Differential accumulation of soluble proteins in roots of metallicolous and nonmetallicolous populations of Agrostis capillaris L. exposed to Cu
Authors: Hego Elena , Bes Clémence M. , Bedon Frank , Palagi Patricia M. , Chaumeil Philippe , Barré Aurélien , Claverol Stéphane , Dupuy Jean‐William , Bonneu Marc , Lalanne Céline , Plomion Christophe , Mench Michel 
Published: May 2014

Differential expression of soluble proteins was explored in roots of metallicolous (M) and non‐M (NM) plants of Agrostis capillaris L. exposed to increasing Cu to partially identify molecular mechanisms underlying higher Cu tolerance in M plants. Plants were cultivated for 2 months on perlite with a CuSO4 (1–30 μM) spiked‐nutrient solution. Soluble proteins extracted by the trichloroacetic acid/acetone procedure were separated with 2DE (linear 4–7 pH gradient). After Coomassie Blue staining and image analysis, 19 proteins differentially expressed were identified using LC‐MS/MS and Expressed Sequence Tag (ESTs) databases. At supra‐optimal Cu exposure (15–30 μM), glycolysis was likely altered in NM roots with increased production of glycerone‐P and methylglyoxal based on overexpression of triosephosphate isomerase and fructose bisphosphate aldolase. Changes in tubulins and higher expressions of 5‐methyltetrahydropteroyltriglutamatehomocysteine methyltransferase and S‐adenosylmethionine synthase underpinned impacts on the cytoskeleton and stimulation of ethylene metabolism. Increased l‐methionine and S‐adenosylmethionine amounts may also facilitate production of nicotianamine, which complexes Cu, and of l‐cysteine, needed for metallothioneins and GSH. In M roots, the increase of [Cu/Zn] superoxide dismutase suggested a better detoxification of superoxide, when Cu exposure rose. Higher Cu‐tolerance of M plants would rather result from simultaneous cooperation of various processes than from a specific mechanism.
A comparative study of fluorine substituents for enhanced stability of flexible and ITO‐free high‐performance polymer solar cells
Authors: Carlé Jon E. , Helgesen Martin , Zawacka Natalia K. , Madsen Morten V. , Bundgaard Eva , Krebs Frederik C. 
Published: May 2014

ABSTRACTTwo low‐band gap polymer series based on benzo[1,2‐b:4,5‐b′]dithiophene (BDT) and dithienylbenzothiadiazole, with different numbers of fluorine substituents on the 2,3,1‐benzothiadiazole unit, have been synthesized and explored in a comparative study of the photochemical stability and operational lifetime in flexible large area roll‐coated bulk heterojunction solar cells. The two polymer series have different side chains on the BDT unit, namely 2‐hexyldecyloxy (BDTHDO) (P1–P3) or 2‐hexyldecylthiophene (BDTTHD) (P4–P6). The photochemical stability clearly shows that the stability enhances along with the number of fluorine atoms incorporated on the polymer backbone. Fabrication of the polymer solar cells based on the materials was carried out in ambient atmosphere on a roll coating/printing machine employing flexible and indium‐tin‐oxide‐free plastic substrates. Solar cells based on the P4–P6 series showed the best performance, reaching efficiencies up to 3.8% for an active area of 1 cm2, due to an enhanced current compared to P1–P3. Lifetime measurements, carried out according to international summit on OPV stability (ISOS), of encapsulated devices reveals an initial fast decay for P1–P6 in the performance followed by a much slower decay rate, still retaining 40–55% of their initial performance after 250 h of testing under ISOS‐L‐1 conditions. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014, 52, 893–899
Renormalization group approach to matrix models via noncommutative space
Authors: Kuroki T. , Kawamoto S. , Tomino D. 
Published: May 2014

AbstractWe develop a new method for analyzing the large‐N limit of matrix models. We assign the concept of energy to each matrix element and integrate the most highest energy to get a new matrix model which has reduced rank. By regarding this procedure as a renormalization group, we deduce the critical exponents in the large‐N limit by elaborating fixed points of renormalization group transformation. For consistency of our method, we compare our result to that obtained by another method and find nice agreement.
Aggregation propensity of Aib homo‐peptides of different length: an insight from molecular dynamics simulations
Authors: Bocchinfuso Gianfranco , Conflitti Paolo , Raniolo Stefano , Caruso Mario , Mazzuca Claudia , Gatto Emanuela , Placidi Ernesto , Formaggio Fernando , Toniolo Claudio , Venanzi Mariano , Palleschi Antonio 
Published: May 2014

Interactions between peptides are relevant from a biomedical point of view, in particular for the role played by their aggregates in different important pathologies, and also because peptide aggregates represent promising scaffolds for innovative materials.In the present article, the aggregation properties of the homo‐peptides formed by α‐aminoisobutyric acid (U) residues are discussed. The peptides investigated have chain lengths between six and 15 residues and comprise benzyl and naphthyl groups at the N‐ and C‐termini, respectively. Spectroscopic experiments and molecular dynamics simulations show that the shortest homo‐peptide, constituted by six U, does not exhibit any tendency to aggregate under the conditions examined. On the other hand, the homologous peptide with 15 U forms very stable and compact aggregates in 70/30(v/v) methanol/water solution. Atomic force microscopy images indicate that these aggregates promote formation of long fibrils once they are deposited on a mica surface. The aggregation phenomenon is mainly due to hydrophobic interactions occurring between very stable helical structures, and the aromatic groups in the peptides seem to play a minor role. Copyright © 2014 European Peptide Society and John Wiley & Sons, Ltd.
What if Networks Move? Dynamic Social Networking in the Context of African Migration to Europe
Authors: Schapendonk Joris 
Published: May 2014

AbstractAs a welcome alternative to economic explanations of migration, the social network has become a key concept in migration studies. However, by maintaining a static conceptualisation of networks (as grid‐like structures) and by suggesting that social capital automatically derives from networks, we tend to fall into a form of network determinism. As an alternative, this paper makes the case for a practice approach to social networks that recognise the changeable nature of networks and the social endeavours that are needed to accumulate social capital. In so doing, I first revisit the work of Granovetter and Bourdieu in order to explore existing practice elements in their network approaches. I subsequently combine these insights with practice‐oriented migration studies. This analysis results in four hitherto undertheorised elements that provide a foundation for the advocated networking approach. Finally, I illustrate the analytical value of this approach by discussing the networking practices of sub‐Saharan African migrants en route for the European Union. Copyright © 2014 John Wiley & Sons, Ltd.
Correlation between surface morphology and defect structure of heteroepitaxial diamond grown on off‐axis substrates
Authors: Mayr Michael , Stehl Christian , Fischer Martin , Gsell Stefan , Schreck Matthias 
Published: May 2014

The topographic surface features that develop during chemical vapour deposition of heteroepitaxial diamond on off‐axis Ir/YSZ/Si(001) and their implications on the incorporation and modification of 0D and 1D defects have been studied. After growth with nitrogen in the gas phase, the surface has split into alternating stripes of opposite inclination. The terrace regions are tilted towards the crystallographic [001] axis, while the risers are tilted in the opposite direction. AFM measurements on the macroscopic terraces reveal a microscopic substructure consisting of terraces and risers on a smaller length scale. Cross‐section SEM images display inclined dark and bright striations. In photoluminescence maps, the stripes ending at risers show a higher NV and SiV emission intensity thus indicating a stronger defect incorporation of colour centres. Relative growth rates on terrace and riser areas have been evaluated. In high resolution Raman measurements, the cross‐section maps display bands of high line width embedded in a background of lower line width. Conversion of these data into dislocation density maps reveals local variations by one order of magnitude. The tilt angle of the threading dislocation bundles is attributed to an interaction induced by the lateral step flow on the off‐axis growth surface.Scheme of the investigated diamond samples.
Modeling and multifractal analysis of radiation defect evolution in solids
Authors: Baktybekov Kazbek , Baratova Aliya 
Published: May 2014

AbstractThe results of modeling of radiation defects formation and evolution on the surface and in the volume of a crystal are presented in this paper. Statistical properties are calculated for the investigated system. It is revealed that defect structure is a multifractal and system entropy decreases, while observing self‐organization of the physical system. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The firm as a distributed knowledge system: A constructionist approach
Authors: Tsoukas Haridimos 
Published: May 2014

AbstractThe organizational problem firms face is the utilization of knowledge which is not, and cannot be, known by a single agent. Even more importantly, no single agent can fully specify in advance what kind of practical knowledge is going to be relevant, when and where. Firms, therefore, are distributed knowledge systems in a strong sense: they are decentered systems, lacking an overseeing ‘mind’. The knowledge they need to draw upon is inherently indeterminate and continually emerging; it is not self‐contained. Individuals' stock of knowledge consists of (a) role‐related normative expectations; (b) dispositions, which have been formed in the course of past socializations; and (c) local knowledge of particular circumstances of time and place. A firm has greater‐or‐lesser control over normative expectations, but very limited control over the other two. At any point in time, a firm's knowledge is the indeterminate outcome of individuals attempting to manage the inevitable tensions between normative expectations, dispositions, and local contexts.
Modularity, flexibility, and knowledge management in product and organization design
Authors: Sanchez Ron , Mahoney Joseph T. 
Published: May 2014

AbstractThis paper investigates interrelationships of product design, organization design, processes for learning and managing knowledge, and competitive strategy. This paper uses the principles of nearly decomposable systems to investigate the ability of standardized interfaces between components in a product design toembed coordinationof product development processes. Embedded coordination creates ‘hierarchical coordination’ without the need to continually exercise authority—enabling effective coordination of processes without the tight coupling of organizational structures. We develop concepts ofmodularityin product and organization designs based on standardized component and organization interfaces. Modular product architectures createinformation structuresthat provide the ‘glue’ that holds together the loosely coupled parts of a modular organization design. By facilitating loose coupling, modularity can also reduce the cost and difficulty of adaptive coordination, thereby increasing thestrategic flexibilityof firms to respond to environmental change. Modularity in product and organization designs therefore enables a new strategic approach to themanagement of knowledgebased on an intentional, carefully managedloose couplingof a firm's learning processes at architectural and component levels of product creation processes.
Recent developments in high‐strength and stainless steel tubular members and connections
Authors: Zhao Xiao‐Ling , Heidarpour Amin , Gardner Leroy 
Published: May 2014

AbstractThis paper reports on recent developments in high‐strength and stainless steel tubular members and connections. It includes carbon steel tubes with a yield stress up to 1350 MPa and stainless steel tubes. The paper describes high‐strength tubes in terms of residual stresses, material properties at elevated temperatures, member behaviour, welded connections under static loading, fatigue strength of welded connections, fabricated sections utilizing high‐strength steel tubes and stainless steel tubular members and connections.
Modern production of heavy plates for construction applications – controlling production processes and quality
Authors: Pfeiffer Esther , Kern Andreas 
Published: May 2014

AbstractModern steel and pressure vessel construction requires heavy plates with tailored properties. In addition to satisfying quality standards, delivery on schedule is an important requirement for building projects. To show how these demands on actual deployment of plates are realized, this paper discusses methods for optimum production planning and production control where the focus is upon improving the flow of work, thus gradually eliminating unevenness across the system to realize the demands. Owing to the complexity of the heavy plate production process, computer‐based modelling of material flow processes is presented as a suitable tool. In addition, important aspects of quality assurance and quality control during the production of high‐performance plates are summarized. The quality characteristics of the plates are suitable surface quality, flatness, dimensional accuracy und mechanical and technological properties. How these features are controlled during the production of heavy plates is presented systematically.
Mobile pavilions for the fairground of the BASELWORLD
Authors: Göppert Knut , Haspel Lorenz , Waldner Dany 
Published: May 2014

AbstractMost stands at last year’s BASELWORLD as well as the fairground have been fundamentally redesigned: Six crystalline pavilions that house food service, media relations and ticket office string through a mosaic of blooming flower beds. Together with the architectural practice dany waldner AG, schlaich bergermann und partner developed a modular system for mobile buildings that feature a quick and easy installation for versatile use while meeting high design requirements. Functional but elegant detailing was required starting with wide span customized multi‐functional aluminium girders carrying the roof membranes, incorporating invisible stressing devices for the membrane, attachments of secondary girders, facade columns and facade panels as well as electrical power supply for the integrated illumination. Laminates of glass panes and varying metallised textiles were used to clad the facade panels made of light weight aluminium frames and connected with integrated connection devices. The structure is resting on legs adjustable in height and adaptable to varying inclination of the ground, requiring a series of movable parts to be designed for multi use, long term performance and corrosion resistance free of lubrication. Combining the advantages of stainless steel, bronze, aluminium and black steel in the strict content of requirements made the project a challenge somewhere between civil and mechanical engineering.
Nonparametric regression with missing data
Authors: Efromovich Sam 
Published: May 2014

Optimal estimation of a regression function, when either the response or the predictor may be missed at random, is considered. Missing at random (MAR) means that the conditional probability of missing, given response and predictor, does not depend on a variable whose values may be missed. Mean integrated squared error (MISE) is the used statistical criteria, and a nonparametric approach implies that no assumption about shape of the regression function is made. It is shown that optimal estimation depends on which variable, the response or the predictor, is missed. For a setting with missed responses, optimal estimation is based only on complete cases of observations and incomplete ones can be ignored. For a setting with missed predictors, optimal estimation is based on all cases, both complete and incomplete, and the procedure includes estimation of the conditional probability of missing the predictor given the response. Proposed estimators are completely data‐driven, do not involve imputation of missing values, and adapt to missing mechanism and smoothness of an estimated regression function. Theoretical results are complemented by the analysis of a credit score survey data. WIREs Comput Stat 2014, 6:265–275. doi: 10.1002/wics.1303This article is categorized under:

Statistical and Graphical Methods of Data Analysis > Nonparametric Methods
The many ways to age for a single yeast cell
Authors: Carmona‐Gutierrez Didac , Büttner Sabrina 
Published: May 2014

AbstractThe identification and characterization of the molecular determinants governing ageing represents the key to counteracting age‐related diseases and eventually prolonging our health span. A large number of fundamental insights into the ageing process have been provided by research into the budding yeast Saccharomyces cerevisiae, which couples a wide array of technical advantages with a high degree of genetic, proteomic and mechanistic conservation. Indeed, this unicellular organism harbours regulatory pathways, such as those related to programmed cell death or nutrient signalling, that are crucial for ageing control and are reminiscent of other eukaryotes, including mammals. Here, we summarize and discuss three different paradigms of yeast ageing: replicative, chronological and colony ageing. We address their physiological relevance as well as the specific and common characteristics and regulators involved, providing an overview of the network underlying ageing in one of the most important eukaryotic model organisms. © 2014 The Authors. Yeast published by John Wiley & Sons Ltd.