bluuebunny/crossref_metadata_2025_split huggingface dataset:
Uni‐molecular nanoparticles of poly(2‐oxazoline) showing tunable thermoresponsive behaviors
Authors: Chu Yuehuan , Li Huaan , Huang Huahua , Zhou Houbo , Chen Yi , Andreas Böckler , Liu Lixin , Chen Yongming 
Published: October 2017

ABSTRACTHerein, cylindrical molecular bottlebrushes grafted with poly(2‐oxazoline) (POx) as a shaped tunable uni‐molecular nanoparticle were synthesized via the grafting‐onto approach. First, poly(glycidyl methacrylate) (PGMA) backbones with azide pendant units were prepared via reversible addition fragmentation transfer (RAFT) polymerization followed by post‐modification. The degree of polymerization (DP) of the backbones was tuned in a range from 20 to 800. Alkynyl‐terminated POx side chains were synthesized by living cationic ring opening polymerization (LCROP) of 2‐ethyl‐2‐oxazoline (EtOx) and 2‐methyl‐2‐oxazoline (MeOx), respectively. The DP of side chains was varied between 20 and 100. Then, the copper‐catalyzed azide‐alkynyl cycloaddition (CuAAC) click chemistry was conducted with a feed ratio of [alkynyl]:[azide] = 1.2:1 to yield a series of brushes. Depending on the DP of side chains, the grafting density ranged between 47 and 85%. The resulting brushlike nanoparticles exhibited shapes of sphere, rod and worm. Aqueous solutions of PEtOx brushes demonstrated a thermoresponsive behavior as a function of the length of backbones and side chains. Surprisingly, it was found that the lower critical solution temperature of PEtOx brushes increased with a length increase of backbones. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018, 56, 174–183
Breathomics from exhaled volatile organic compounds in pediatric asthma
Authors: Neerincx Anne H. , Vijverberg Susanne J. H. , Bos Lieuwe D. J. , Brinkman Paul , van der Schee Marc P. , de Vries Rianne , Sterk Peter J. , Maitland‐van der Zee Anke‐Hilse 
Published: October 2017

AbstractAsthma is the most common chronic disease in children, and is characterized by airway inflammation, bronchial hyperresponsiveness, and airflow obstruction. Asthma diagnosis, phenotyping, and monitoring are still challenging with currently available methods, such as spirometry, FENO or sputum analysis. The analysis of volatile organic compounds (VOCs) in exhaled breath could be an interesting non‐invasive approach, but has not yet reached clinical practice. This review describes the current status of breath analysis in the diagnosis and monitoring of pediatric asthma. Furthermore, features of an ideal breath test, different breath analysis techniques, and important methodological issues are discussed. Although only a (small) number of studies have been performed in pediatric asthma, of which the majority is focusing on asthma diagnosis, these studies show moderate to good prediction accuracy (80‐100%, with models including 6‐28 VOCs), thereby qualifying breathomics for future application. However, standardization of procedures, longitudinal studies, as well as external validation are needed in order to further develop breathomics into clinical tools. Such a non‐invasive tool may be the next step toward stratified and personalized medicine in pediatric respiratory disease.
Pulmonary function disparities exist and persist in Hispanic patients with cystic fibrosis: A longitudinal analysis
Authors: McGarry Meghan E. , Neuhaus John M. , Nielson Dennis W. , Burchard Esteban , Ly Ngoc P. 
Published: October 2017

AbstractBackgroundHispanic patients with cystic fibrosis (CF) have decreased life expectancy compared to non‐Hispanic white patients. Pulmonary function is a main predictor of life expectancy in CF. Ethnic differences in pulmonary function in CF have been understudied. The objective was to compare longitudinal pulmonary function between Hispanic and non‐Hispanic white patients with CF.MethodsThis cohort study of 15 018 6‐25 years old patients in the CF Foundation Patient Registry from 2008 to 2013 compared FEV1 percent predicted and longitudinal change in FEV1 percent predicted in Hispanic to non‐Hispanic white patients. We used linear mixed effects models with patient‐specific slopes and intercepts, adjusting for 14 demographic and clinical variables. We did sub‐analyses by CFTR class, F508del copies, and PERT use.ResultsHispanic patients had lower FEV1 percent predicted (79.9%) compared with non‐Hispanic white patients (85.6%); (−5.8%, 95%CI −6.7% to −4.8%, P < 0.001), however, there was no difference in FEV1 decline over time. Patients on PERT had a larger difference between Hispanic and non‐Hispanic white patients in FEV1 percent predicted than patients not on PERT (−6.0% vs −4.1%, P = 0.02). The ethnic difference in FEV1 percent predicted was not statistically significant between CFTR classes (Class I‐III: −6.1%, Class IV‐V: −5.9%, Unclassified: −5.7%, P > 0.05) or between F508del copies (None: −7.6%, Heterozygotes: −5.6%, Homozygotes: −5.3%, P > 0.05).ConclusionsDisparities in pulmonary function exist in Hispanic patients with CF early in life and then persist without improving or worsening over time. It is valuable to investigate the factors contributing to pulmonary function in Hispanic patients with CF.
On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ‐caseins
Authors: Ansari Samiul M. , Sørensen Jesper , Schiøtt Birgit , Palmer David S. 
Published: October 2017

AbstractBovine and camel chymosins are aspartic proteases that are used in dairy food manufacturing. Both enzymes catalyze proteolysis of a milk protein, κ‐casein, which helps to initiate milk coagulation. Surprisingly, camel chymosin shows a 70% higher clotting activity than bovine chymosin for bovine milk, while exhibiting only 20% of the unspecific proteolytic activity. By contrast, bovine chymosin is a poor coagulant for camel milk. Although both enzymes are marketed commercially, the disparity in their catalytic activity is not yet well understood at a molecular level, due in part to a lack of atomistic resolution data about the chymosin—κ‐casein complexes. Here, we report computational alanine scanning calculations of all four chymosin—κ‐casein complexes, allowing us to elucidate the influence that individual residues have on binding thermodynamics. Of the 12 sequence differences in the binding sites of bovine and camel chymosin, eight are shown to be particularly important for understanding differences in the binding thermodynamics (Asp112Glu, Lys221Val, Gln242Arg, Gln278Lys. Glu290Asp, His292Asn, Gln294Glu, and Lys295Leu. Residue in bovine chymosin written first). The relative binding free energies of single‐point mutants of chymosin are calculated using the molecular mechanics three dimensional reference interaction site model (MM‐3DRISM). Visualization of the solvent density functions calculated by 3DRISM reveals the difference in solvation of the binding sites of chymosin mutants.
Critical assessment of methods of protein structure prediction (CASP)—Round XII
Authors: Moult John , Fidelis Krzysztof , Kryshtafovych Andriy , Schwede Torsten , Tramontano Anna 
Published: October 2017

AbstractThis article reports the outcome of the 12th round of Critical Assessment of Structure Prediction (CASP12), held in 2016. CASP is a community experiment to determine the state of the art in modeling protein structure from amino acid sequence. Participants are provided sequence information and in turn provide protein structure models and related information. Analysis of the submitted structures by independent assessors provides a comprehensive picture of the capabilities of current methods, and allows progress to be identified. This was again an exciting round of CASP, with significant advances in 4 areas: (i) The use of new methods for predicting three‐dimensional contacts led to a two‐fold improvement in contact accuracy. (ii) As a consequence, model accuracy for proteins where no template was available improved dramatically. (iii) Models based on a structural template showed overall improvement in accuracy. (iv) Methods for estimating the accuracy of a model continued to improve. CASP continued to develop new areas: (i) Assessing methods for building quaternary structure models, including an expansion of the collaboration between CASP and CAPRI. (ii) Modeling with the aid of experimental data was extended to include SAXS data, as well as again using chemical cross‐linking information. (iii) A team of assessors evaluated the suitability of models for a range of applications, including mutation interpretation, analysis of ligand binding properties, and identification of interfaces. This article describes the experiment and summarizes the results. The rest of this special issue of PROTEINS contains papers describing CASP12 results and assessments in more detail.
The nexus of motivation–experience in the migration process of young Romanians
Authors: Sandu Dumitru , Toth Georgiana , Tudor Elena 
Published: October 2017

AbstractThis paper presents and explains the migration motivations and behaviour of young (age 16–35 years) Romanians. The originality of the paper lies in conceptualising the experiences and motivations of migration as a variable nexus during the migration process; that is, as a complex web of relations between motivations and types of migration experiences. A descriptive analysis introduces types of motivations for the first migration and for returning home. Dissatisfaction and opportunities in different spheres of life (job, education, family and friendship networks, and lifestyles) are the key variables explaining the dynamics within the nexus. This is contextualised by factors related to the individual, community, region, and country, in a multilevel perspective. The relationship between previous structures and the current migration motivations of Romanian youth are also addressed via a comparative European‐level analysis. The first hypothesis, about the lifestyle motivations of Romanian students, is not supported by the data. The second hypothesis, about similarities between Romanian youth and youth from Latvia and Slovakia, is consistent with the findings. The third hypothesis, on the similarity between Romanian youth and the youth from countries of simultaneous emigration and immigration (Spain, Italy, and Ireland) is partially supported only in the case of Italy. The paper draws on both quantitative survey data and semistructured interviews.
Intimate relationships and mobility intentions of Thai international students in Chinese universities: A gendered analysis
Authors: Lin Yi , Kingminghae Worapinya 
Published: October 2017

AbstractAlthough extant research has found family critical in understanding international student mobility, studies focusing on the role of intimate relationships, such as marriage or romantic relationships, are few in number and typically with a backdrop of the Global South‐to‐North mobility pattern. Based on data collected among Thai nationals studying in Chinese universities, intimate relationships are found in this study to pull partners across borders towards each other. This general trend nevertheless hides a stark disparity between genders in the sense that people are attracted by intimate relationships and in their mobility intentions. Contrary to popular belief, women in this study are less attached to their intimate relationships. Instead, they strategically plan on going to places where better chances for self‐realisation exist. By examining Thai female international students' cross‐cultural experiences and real‐life situations, we suggest that their compatriot intimate relationships often fail them because more than their share of household chores are stuck with them, even when they study abroad. Female international students in this article are neither willingly docile nor overtly rebellious, rather, they practically manoeuvre and cope according to their transnational circumstances and capabilities. The implication of these more mobile female international students on gender relationships is also discussed in light of Bourdieu's practice theory. Results in this study contribute to the understanding of international student mobility by focusing on intimate relationships and by incorporating a gendered and critical perspective.
h function: A protonic take on the numerical Fukui function as a graphical descriptor for deprotonation
Authors: Pineda‐Urbina Kayim , Gómez‐Sandoval Zeferino , Flores‐Moreno Roberto 
Published: October 2017

AbstractIn this work, a graphical tool for postdeprotonation analysis of molecular systems is presented. This tool was applied to a series of molecules to distinguish the information given by its resulting graphics. The outcome identified the h function sensitivity toward electron density rearrangement, being able to recognize bond cleavage and increments in π electron population through simple visual analysis.
Comment on: Negative ions, molecular electron affinity and orbital structure of cata‐condensed polycyclic aromatic hydrocarbons by Rustem V. Khatymov, Mars V. Muftakhov and Pavel V. Shchukin
Authors: Chen Edward S. , Chen Edward C.M. 
Published: October 2017

RationaleThe anion mass spectral lifetimes for several aromatic hydrocarbons reported in the subject article were related to significantly different electron affinities. The different values are rationalized using negative ion mass spectral data.MethodsElectron affinities for polycyclic aromatic hydrocarbons are reported from the temperature dependence of unpublished electron capture detector data. These are compared with published values and the largest values are assigned to the ground state.ResultsThe ground state adiabatic electron affinities: (eV) pentacene, 1.41 (3); tetracene, 1.058 (5); benz(a)pyrene, 0.82 (4); benz(a) anthracene, 0.69 (2) anthracene, 0.68 (2); and pyrene, 0.59 (1) are used to assign excited state adiabatic electron affinities: (eV) tetracene: 0.88 (4); anthracene 0.53 (1); pyrene, 0.41 (1); benz(a)anthracene, 0.39 (10); chrysene, 0.32 (1); and phenanthrene, 0.12 (2) and ground state adiabatic electron affinities: (eV) dibenz(a,j)anthracene, 0.69 (3); dibenz(a,h)anthracene, 0.68 (3); benz(e)pyrene, 0.60 (3); and picene, 0.59 (3) from experimental data. The lifetime of benz(a)pyrene is predicted to be larger than 150 μs and for benzo(c)phenanthrene and picene about 40 μs, from ground state adiabatic electron affinities.ConclusionsThe assignments of adiabatic electron affinities of aromatic hydrocarbons determined from electron capture detector and mass spectrometric data to ground and excited states are supported by constant electronegativities. A set of consistent ground state adiabatic electron affinities for 15 polycyclic aromatic hydrocarbons is related to lifetimes from the subject article.
Corporate Sustainable Development. Revisiting the Relationship between Corporate Social Responsibility Dimensions
Authors: Ait Sidhoum Amer , Serra Teresa 
Published: October 2017

AbstractWith rising stakeholder concerns over sustainable development, corporate social responsibility (CSR) has become key for the business community, moving the business model beyond financial performance to a new voluntary paradigm based on natural resource conservation, social welfare, stakeholder engagement and economic performance. This article aims to answer whether profitable business is compatible with balanced sustainability by investigating the relationship between the economic, social, environmental and governance performance for a sample of global firms. A canonical vine (C‐vine) copula is used for this purpose. Results show the existence of a fairly strong positive relationship between economic, social and environmental performance. The corporate governance dimension is shown to have a weak relationship with the rest of the CSR dimensions. Important policy implications are derived from these results. Copyright © 2017 John Wiley & Sons, Ltd and ERP Environment
Optical Properties of Self‐Assembled Cellulose Nanocrystals Films Suspended at Planar–Symmetrical Interfaces
Authors: Tardy Blaise L. , Ago Mariko , Guo Jiaqi , Borghei Maryam , Kämäräinen Tero , Rojas Orlando J. 
Published: October 2017

AbstractHierarchically structured materials comprising rod‐like, chiral, nanoparticles are commonly encountered in nature as they can form assemblies with exceptional optical and mechanical characteristics. These include cellulose nanocrystals (CNCs), which have a large potential for the fabrication of bioinspired materials mimicking those advanced properties. Fine‐tuning the optomechanical properties of assemblies obtained from CNCs hinges on the transformations from suspensions of liquid crystals to long‐range order in the dry state. So far, associated transitions have been studied using trivial interfaces such as planar substrates. Such transitions are explored as they evolve onto meshed supports. The meshed substrate offers a complex topology, as is encountered in nature, for the formation of CNCs films. The CNCs self‐assembly occurs under confinement and support of the framework bounding the mesh openings. This leads to coexisting suspended and supported nanoparticle layers exhibiting nematic and/or chiral nematic order. Optical microscopy combined with crossed polarizers indicate that the formation of the suspended films occurs via intermediate gelation or kinetic arrest of CNCs across the mesh's open areas. The formation of self‐standing, ultrathin films of CNCs with tunable optical properties, such as selective reflections in the visible range (structural color), is demonstrated by using the presented simple and scalable approach.
Prevalence of malnutrition and risk of undernutrition in hospitalised children with liver disease
Authors: Yu Ronghua , Wang Yizhong , Xiao Yongmei , Mo Lili , Liu Aishu , Li Dan , Ge Ting , Yu Guangjun , Zhang Ting 
Published: October 2017

AbstractNutritional status of 380 hospitalised children aged from 1 month to 5 years with liver disease was evaluated in a single paediatric centre. The total prevalence of stunting (height-for-ageZ(HAZ) < −2), underweight (weight-for-ageZ(WAZ) < −2) and wasting (weight-for-heightZ < −2) was 9·8, 9·0 and 7·9 %, respectively. The overall nutritional risk (−2 ≤ Z < −1) of stunting, underweight and wasting was 11·8, 12·9 and 12·6 %. The prevalence of undernutrition was significantly higher in children with cholestasis than children without cholestasis (stunting, 17·5 %/4·4 %,P < 0·001, and underweight, 14·9 %/4·9 %,P < 0·001). HAZ and WAZ scores were significantly higher in children without cholestasis than children with cholestasis (0·58 (sd 1·59)/−0·68 (sd 1·99),P < 0·001, and 0·37 (sd 1·35)/−0·47 (sd 1·75),P < 0·001). Further multivariate logistic regression analysis strengthened the evidence that cholestasis was significantly associated with undernutrition of stunting (OR = 4·18,P = 0·002) and underweight (OR = 3·26,P = 0·008), and suggested that the prevalence of stunting caused by infection was lower than other aetiologies in hospitalised children with liver disease (OR = 0·10,P = 0·002). We concluded that a high prevalence of malnutrition and risk of undernutrition presents in hospitalised young children with liver disease, especially in children with cholestasis. Nutrition assessment is recommended for hospitalised children with liver disease.
Stability of centrality measures in valued networks regarding different actor non-response treatments and macro-network structures
Authors: ŽNIDARŠIČ ANJA , FERLIGOJ ANUŠKA , DOREIAN PATRICK 
Published: October 2017

AbstractSocial network data are prone to errors regardless their source. This paper focuses on missing data due to actor non-response in valued networks. If actors refuse to provide information, all values for outgoing ties are missing. Partially observed incoming ties to non-respondents and all other patterns for ties between members of the network can be used to impute missing outgoing ties. Many centrality measures are used to determine the most prominent actors inside the network. Using treatments for actor non-response enables us to estimate better the centrality scores of all actors regarding their popularity or prominence. Simulations using initial known blockmodel structures based on three most frequently occurring macro-network structures: cohesive subgroups, core-periphery models, and hierarchical structures were used to evaluate the relative merits of the treatments for non-response. The results indicate that the amount of non-respondents, the type of underlying macro-structure, and the employed treatment have an impact on centrality scores. Regardless of the underlying network structure, the median of the 3-nearest neighbors based on incoming ties performs the best. The adequacy (or not) of the other non-response treatments is contingent on the network macro-structure.
Magnetostratigraphic dating of the Linyi Fauna and implications for sequencing the mammalian faunas on the Chinese Loess Plateau
Authors: Qiu Yahui , Ao Hong , Zhang Yunxiang , Shu Peixian , Li Yongxiang , Li Xingwen , Zhang Peng 
Published: October 2017

AbstractThe Chinese Loess Plateau (CLP) in North China is an important terrestrial archive that witnessed the environmental changes and mammal and early human evolution in Asia over the past 2.6 Ma. Establishing precise ages for the Pleistocene faunas on the CLP is critical for better understanding of these environmental, biological, and archaeological issues. Here we report a new magnetostratigraphic record that places age constraints on the Linyi Fauna on the southeastern CLP. Our investigated 170-m-thick Linyi section mainly consists of two portions: (1) an overlying eolian Quaternary loess-paleosol sequence and (2) underlying fluvial-lacustrine sand and silty clay. Paleomagnetic results suggest that the composite section records the Brunhes chron, Jaramillo and Olduvai subchrons, and successive reverse polarity portions of the intervening Matuyama chron. The Linyi Fauna is located between Jaramillo and Olduvai subchrons in the fluvial-lacustrine interval, with an estimated age of ~1.5–1.6 Ma. Combining previously dated faunas, we establish a Pleistocene magnetochronology spanning from 2.54 to 0.65 Ma for the faunas on the CLP.
Nutrient density: addressing the challenge of obesity
Authors: Drewnowski Adam 
Published: October 2017

AbstractObesity rates are increasing worldwide. Potential reasons include excessive consumption of sugary beverages and energy-dense foods instead of more nutrient-rich options. On a per kJ basis, energy-dense grains, added sugars and fats cost less, whereas lean meats, seafood, leafy greens and whole fruit generally cost more. Given that consumer food choices are often driven by price, the observed social inequities in diet quality and health can be explained, in part, by nutrition economics. Achieving a nutrient-rich diet at an affordable cost has become progressively more difficult within the constraints of global food supply. However, given the necessary metrics and educational tools, it may be possible to eat better for less. New metrics of nutrient density help consumers identify foods, processed and unprocessed, that are nutrient-rich, affordable and appealing. Affordability metrics, created by adding food prices to food composition data, permit calculations of both kJ and nutrients per penny, allowing for new studies on the economic drivers of food choice. Merging dietary intake data with local or national food prices permits the estimation of individual-level diet costs. New metrics of nutrient balance can help identify those food patterns that provide optimal nutritional value. Behavioural factors, including cooking at home, have been associated with nutrition resilience, defined as healthier diets at lower cost. Studies of the energy and nutrient costs of the global food supply and diverse food patterns will permit a better understanding of the socioeconomic determinants of health. Dietary advice ought to be accompanied by economic feasibility studies.