bluuebunny/crossref_metadata_2025_split huggingface dataset:
Graph Classification of Molecules Using Force Field Atom and Bond Types
Authors: Jippo Hideyuki , Matsuo Tatsuru , Kikuchi Ryota , Fukuda Daisuke , Matsuura Azuma , Ohfuchi Mari 
Published: October 2019

AbstractClassification of the biological activities of chemical substances is important for developing new medicines efficiently. Various machine learning methods are often employed to screen large libraries of compounds and predict the activities of new substances by training the molecular structure‐activity relationships. One such method is graph classification, in which a molecular structure can be represented in terms of a labeled graph with nodes that correspond to atoms and edges that correspond to the bonds between these atoms. In a conventional graph definition, atomic symbols and bond orders are employed as node and edge labels, respectively. In this study, we developed new graph definitions using the assignment of atom and bond types in the force fields of molecular dynamics methods as node and edge labels, respectively. We found that these graph definitions improved the accuracies of activity classifications for chemical substances using graph kernels with support vector machines and deep neural networks. The higher accuracies obtained using our proposed definitions can enhance the development of the materials informatics using graph‐based machine learning methods.
Estimating Some General Molecular Descriptors of Saturated Hydrocarbons
Authors: Ali Akbar , Du Zhibin , Shehzadi Kiran 
Published: October 2019

AbstractThree general molecular descriptors, namely the general sum‐connectivity index, general Platt index and ordinary generalized geometric‐arithmetic index, are studied here. Best possible bounds for the aforementioned descriptors of arbitrary saturated hydrocarbons are derived under certain constraints. These bounds are expressed in terms of number of carbon atoms and number of carbon‐carbon bonds of the considered hydrocarbons.
Ankle bracing practices in ambulatory, corticosteroid‐naive boys with Duchenne muscular dystrophy
Authors: Kern Victoria , Wicklund Matthew , Haulman Anne , McDermott Michael P. , Martens William B. , Griggs Robert C. , Kumar Ashutosh ,   The Muscle Study Group and TREAT‐NMD
Published: October 2019

AbstractIntroductionLoss of ambulation in Duchenne muscular dystrophy presages scoliosis, respiratory failure, and death. Strategies to maintain ankle range of motion are employed, but little evidence exists to support these approaches and limited information is available concerning current practice.MethodsIn this study we assessed baseline bracing data from 187 boys participating in a multicenter, international clinical trial.ResultsAnkle‐foot orthoses (AFOs) were recommended for 54% of the boys, with nighttime static AFOs and nighttime dynamic AFOs utilized in 94% and 6% of these boys, respectively. Daytime static AFOs were recommended for 3 boys. Compliance with bracing recommendations was 54% for nighttime static braces and 67% for nighttime dynamic braces.DiscussionThe basis for the variation in recommended AFO use is unknown and requires further study. Long‐term follow‐up of boys may permit assessment of the effects of AFO use.
‘We secured the tussac’: Accounts of ecological discovery, exploitation and renewal in the Falkland Islands
Authors: Tourangeau Wesley , Sherren Kate , Delignières Marilou 
Published: October 2019

Abstract

Sheep farms dominate the Falkland Islands landscape and have for over a century. The introduction of sheep, and several other species, has significantly transformed the ecology of this archipelago—the near elimination of tussac grass being one of the most notable changes.

Tracing back to early accounts of tussac grass in the ‘Falklands’, this paper captures its discovery, exploitation and current stage of renewal, including a closer look at the connections between tussac and livestock farming, as well as parallel trends in other countries.

We narrate changing relations between people and tussac grass using a combination of interview data, historical accounts and scientific literature.

Tussac is presented as a historical bellwether of shifting trends in local farm and environmental management in this isolated archipelago. Shifts in land ownership, grazing management methods and conservation efforts are bringing momentum to a period of renewal across the Falklands.

A free Plain Language Summary can be found within the Supporting Information of this article.
Cover Image, Volume 68, Issue 11
Authors: Jung Dae Eon , Lee Ki Hyun , Lee Eun Jeoung , Kim Byoung Chul 
Published: October 2019

The cover image is based on the Research Article Temperature‐dependent transition of crystal phases in the electrospinning process of poly(vinylidene fluoride‐co‐hexafluoropropylene) by Dae Eon Jung et al., https://doi.org/10.1002/pi.5895.
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Binding of FAD and tryptophan to the tryptophan 6‐halogenase Thal is negatively coupled
Authors: Moritzer Ann‐Christin , Niemann Hartmut H. 
Published: October 2019

AbstractFlavin‐dependent halogenases require reduced flavin adenine dinucleotide (FADH2), O2, and halide salts to halogenate their substrates. We describe the crystal structures of the tryptophan 6‐halogenase Thal in complex with FAD or with both tryptophan and FAD. If tryptophan and FAD were soaked simultaneously, both ligands showed impaired binding and in some cases only the adenosine monophosphate or the adenosine moiety of FAD was resolved, suggesting that tryptophan binding increases the mobility mainly of the flavin mononucleotide moiety. This confirms a negative cooperativity between the binding of substrate and cofactor that was previously described for other tryptophan halogenases. Binding of substrate to tryptophan halogenases reduces the affinity for the oxidized cofactor FAD presumably to facilitate the regeneration of FADH2 by flavin reductases.
Function2Form Bridge—Toward synthetic protein holistic performance prediction
Authors: Yallapragada Venkata V. B. , Walker Sidney P. , Devoy Ciaran , Buckley Stephen , Flores Yensi , Tangney Mark 
Published: October 2019

AbstractProtein engineering and synthetic biology stand to benefit immensely from recent advances in silico tools for structural and functional analyses of proteins. In the context of designing novel proteins, current in silico tools inform the user on individual parameters of a query protein, with output scores/metrics unique to each parameter. In reality, proteins feature multiple “parts”/functions and modification of a protein aimed at altering a given part, typically has collateral impact on other protein parts. A system for prediction of the combined effect of design parameters on the overall performance of the final protein does not exist. Function2Form Bridge (F2F‐Bridge) attempts to address this by combining the scores of different design parameters pertaining to the protein being analyzed into a single easily interpreted output describing overall performance. The strategy comprises of (a) a mathematical strategy combining data from a myriad of in silico tools into an OP‐score (a singular score informing on a user‐defined overall performance) and (b) the F2F Plot, a graphical means of informing the wetlab biologist holistically on designed construct suitability in the context of multiple parameters, highlighting scope for improvement. F2F predictive output was compared with wetlab data from a range of synthetic proteins designed, built, and tested for this study. Statistical/machine learning approaches for predicting overall performance, for use alongside the F2F plot, were also examined. Comparisons between wetlab performance and F2F predictions demonstrated close and reliable correlations. This user‐friendly strategy represents a pivotal enabler in increasing the accessibility of synthetic protein building and de novo protein design.
Nanoscale Surface Redox Chemistry Triggered by Plasmon‐Generated Hot Carriers
Authors: Yin Hao , Lan Jing‐Gang , Goubert Guillaume , Wang Yao‐Hui , Li Jian‐Feng , Zenobi Renato 
Published: October 2019

AbstractDirect photoexcitation of charges at a plasmonic metal hotspot produces energetic carriers that are capable of performing photocatalysis in the visible spectrum. However, the mechanisms of generation and transport of hot carriers are still not fully understood and under intense investigation because of their potential technological importance. Here, spectroscopic evidence proves that the reduction of dye molecules tethered to a Au(111) surface can be triggered by plasmonic carriers via a tunneling mechanism, which results in anomalous Raman intensity fluctuations. Tip‐enhanced Raman spectroscopy (TERS) helps to correlate Raman intensity fluctuations with temperature and with properties of the molecular spacer. In combination with electrochemical surface‐enhanced Raman spectroscopy, TERS results show that plasmon‐induced energetic carriers can directly tunnel to the dye through the spacer. This organic spacer chemically isolates the adsorbate from the metal but does not block photo‐induced redox reactions, which offers new possibilities for optimizing plasmon‐induced photocatalytic systems.
An end‐user‐centric test generation methodology for performance evaluation of mobile networked applications
Authors: Al‐tekreeti Mustafa , Abdrabou Atef , Naik Kshirasagar 
Published: October 2019

SummaryWe propose a model‐based test generation methodology to evaluate the impact of the interaction of the wireless network and application configurations on the performance of mobile networked applications. We consider waiting time delay to model wireless network quality. We classify mobile applications into two groups. Group I represents applications where end‐user experience is mainly affected by waiting time delay during service consumption, while group II represents applications where end‐user experience is affected by waiting time delay before service consumption. Test generation is formulated as an inversion problem. However, for group I applications, solving the inversion problem is expensive. Therefore, we utilize metamorphic testing to mitigate the cost of test oracles. We formulate metamorphic test generation as maximization of the distance between seed and follow‐up test cases. Two test coverage criteria are proposed: user experience and user‐experience‐and‐input interaction. Network models are developed for a mobile device that has network access through a WiFi hot spot and uses either transmission control protocol or user datagram protocol. Two mobile applications are used to demonstrate the methodology: multimedia streaming and web browsing. Application of the methodology when user actions are taken into consideration is also addressed. The effectiveness of the methodology is evaluated using two metrics: the incurred time cost and redundancy in the generated test suite. The obtained results show the advantage of casting test generation as an inversion problem, compared with random testing. For apps with intensive performance models, combining metamorphic testing with the methodology has tremendously reduced the cost of test oracles.
Numerical thermofluid simulation of a decaying arc behavior in CO2/O2/C5F10O (C5‐PFK) considering more than nona‐atomic molecules
Authors: Demura Yuki , Tanaka Yasunori , Uesugi Yoshihiko , Ishijima Tatsuo 
Published: October 2019

AbstractThe present article describes numerical thermofluid simulation results on decaying arc behavior in 80%CO2 + 10%O2 + 10%C5F10O (C5‐PFK) gas considering molecules constituted with more than 9 atoms in a nozzle space on the assumption of local thermodynamic equilibrium (LTE) condition. The gas mixture 80%CO2 + 10%O2 + 10%C5F10O (C5‐PFK) is one of the candidate alternatives for SF6 in a gas circuit breaker. First, we calculated 80%CO2 + 10%O2 + 10%C5F10O (C5‐PFK) arc characteristics only by considering less than 8‐atom molecules. However, it seems possible to produce more than nona‐atomic molecules in the low‐temperature region in 80%CO2 + 10%O2 + 10%C5F10O (C5‐PFK) arcs. The present work further calculated the equilibrium composition of this gas mixture at 0.1 MPa with taking account more than nona‐atomic molecules. Furthermore, their thermodynamic and transport properties were also computed with collision integrals between species considered. Using these properties, the arc temperature and gas flow fields were calculated using two‐dimensional LTE model for a free recovery condition from dc 50 to 0 A. Results showed that a similar temperature decay was obtained for arcs in the 80%CO2 + 10%O2 + 10%C5F10O (C5‐PFK) gas mixture to that for arcs in 100%CO2 gas. © 2019 Institute of Electrical Engineers of Japan. Published by John Wiley & Sons, Inc.
Efficacy of enteric‐coated tilmicosin granules in pigs artificially infected with Actinobacillus pleuropneumoniae serotype 2
Authors: Dong Zhen , Zhou Xu‐Zheng , Sun Ji‐chao , Meng Xiao‐Bin , Li Hong‐Sheng , Cheng Fu‐Sheng , Wei Xiao‐Juan , Li Bing , Wang Wei‐Wei , Zhang Ji‐Yu 
Published: October 2019

AbstractBackgroundPorcine infectious pleuropneumonia caused by Actinobacillus pleuropneumoniae (App) is one of the most serious infectious diseases in pigs and has brought huge economic losses to the world pig industry. The aim of this trial was to evaluate the effect of enteric‐coated tilmicosin granule in the treatment and control of artificial infection of App.MethodsSixty Duroc and Yorkshire crossbred pigs (50 of which were artificially infected) were divided into six groups: BCG (Blank control group), ICG (Infection‐only control group), HDG (High‐dose enteric‐coated tilmicosin granules), MDG (Medium‐dose enteric‐coated tilmicosin granules), LDG (Low‐dose enteric‐coated tilmicosin granules) and TPG (Tilmicosin premix drug control group). The cure rate, mortality, clinical respiratory score, body temperature score, weight gain, lung score and so on were recorded.ResultsThe cure rate of HDG and MDG was as high as 90%, the mortality was 10%, and the clinical signs recovered quickly.ConclusionThe results showed that enteric‐coated tilmicosin granules had obvious therapeutic effect on artificial infection, which could reduce the damage caused by the disease and reduce the mortality.
Cerebrovascular Complications After Upper Extremity Access for Complex Aortic Interventions: A Systematic Review and Meta-Analysis
Authors: Meertens Max M. , Lemmens Charlotte C. , Oderich Gustavo S. , Schurink Geert W. H. , Mees Barend M. E. 
Published: October 2019

Abstract

Purpose
The purpose of this study was to review the risk of developing cerebrovascular complications from upper extremity access during endovascular treatment of complex aortic aneurysms.

Methods
A systematic review and meta-analysis were conducted according to the PRISMA guideline. An electronic search of the public domains Medline (PubMed), Embase (Ovid), Web of Science and Cochrane Library was performed to identify studies related to the treatment of aortic aneurysms involving upper extremity access. Meta-analysis was used to compare the rate of cerebrovascular event after left, right and bilateral upper extremity access. Results are presented as relative risk (RR) and 95% confidence intervals (CIs).

Results
Thirteen studies including 1276 patients with complex endovascular treatment of aortic aneurysms using upper extremity access were included in the systematic review. Left upper extremity access (UEA) was used in 1028 procedures, right access in 148 and bilateral access in 100 procedures. The rate of cerebrovascular complications for patients treated through left UEA was 1.7%, through right UEA 4% and through bilateral UEA 5%. In the meta-analysis, we included seven studies involving 645 patients treated with a left upper extremity access, 87 patients through a right and 100 patients through a bilateral upper extremity access. Patients, who underwent right-sided (RR 5.01, 95% CI 1.51–16.58, P = 0.008) or bilateral UEA (RR 4.57, 95% CI 1.23–17.04, P = 0.02), had a significantly increased risk of cerebrovascular events compared to those who had a left-sided approach.

Conclusion
Left upper extremity access is associated with a significantly lower rate of cerebrovascular complications as compared to right or bilateral upper extremity access.
Investigating the Transport Mechanism of PM2.5 Pollution during January 2014 in Wuhan, Central China
Authors: Lu Miaomiao , Tang Xiao , Wang Zifa , Wu Lin , Chen Xueshun , Liang Shengwen , Zhou Hui , Wu Huangjian , Hu Ke , Shen Longjiao , Yu Jia , Zhu Jiang 
Published: October 2019

Abstract
Severe haze pollution that occurred in January 2014 in Wuhan was investigated. The factors leading to Wuhan’s PM2.5 pollution and the characteristics and formation mechanism were found to be significantly different from other megacities, like Beijing. Both the growth rates and decline rates of PM2.5 concentrations in Wuhan were lower than those in Beijing, but the monthly PM2.5 value was approximately twice that in Beijing. Furthermore, the sharp increases of PM2.5 concentrations were often accompanied by strong winds. A high-precision modeling system with an online source-tagged method was established to explore the formation mechanism of five haze episodes. The long-range transport of the polluted air masses from the North China Plain (NCP) was the main factor leading to the sharp increases of PM2.5 concentrations in Wuhan, which contributed 53.4% of the monthly PM2.5 concentrations and 38.5% of polluted days. Furthermore, the change in meteorological conditions such as weakened winds and stable weather conditions led to the accumulation of air pollutants in Wuhan after the long-range transport. The contribution from Wuhan and surrounding cities to the PM2.5 concentrations was determined to be 67.4% during this period. Under the complex regional transport of pollutants from surrounding cities, the NCP, East China, and South China, the five episodes resulted in 30 haze days in Wuhan. The findings reveal important roles played by transregional and intercity transport in haze formation in Wuhan.
The US Unemployment Insurance Scheme: A Model for the EU?
Authors: Luigjes Christiaan , Fischer Georg , Vandenbroucke Frank 
Published: October 2019

Abstract
The system of unemployment insurance (UI) used in the United States has often been cited as a model for Europe. The American model illustrates that it is possible to create and maintain a UI system based on federal-state co-financing that intensifies during economic crises and thus reinforces protection and stabilisation. Central requirements and conditional funding can improve the aggregate protection and stabilisation capacity of the system. However, the architecture of the US system financially incentivises states to organise retrenchment of their own efforts for UI, which in turn leads to a divergence of benefit generosity and coverage levels. During the Great Recession, the federal government mitigated these incentives for retrenchment through minimum requirements attached to federal financial intervention. With regards to the European unemployment re-insurance system debate, the US experience implies both positive and encourageing conclusions and cautionary lessons.
On VT-harmonic maps
Authors: Chen Qun , Jost Jürgen , Qiu Hongbing 
Published: October 2019

Abstract
VT-harmonic maps generalize the standard harmonic maps, with respect to the structure of both domain and target. These can be manifolds with natural connections other than the Levi-Civita connection of Riemannian geometry, like Hermitian, affine or Weyl manifolds. The standard harmonic map semilinear elliptic system is augmented by a term coming from a vector field V on the domain and another term arising from a 2-tensor T on the target. In fact, this geometric structure then also includes other geometrically defined maps, for instance magnetic harmonic maps. In this paper, we treat VT-harmonic maps and their parabolic analogues with PDE tools. We establish a Jäger–Kaul type maximum principle for these maps. Using this maximum principle, we prove an existence theorem for the Dirichlet problem for VT-harmonic maps. As applications, we obtain results on Weyl/affine/Hermitian harmonic maps between Weyl/affine/Hermitian manifolds, as well as on magnetic harmonic maps from two-dimensional domains. We also derive gradient estimates and obtain existence results for such maps from noncompact complete manifolds.
Sexual Coercion by Women: The Influence of Pornography and Narcissistic and Histrionic Personality Disorder Traits
Authors: Hughes Abigail , Brewer Gayle , Khan Roxanne 
Published: October 2019

Abstract
Largely overlooked in the literature, this study investigated factors influencing women’s use of sexual coercion. Specifically, pornography use and personality disorder traits linked with poor impulse control, emotional regulation, and superior sense of sexual desirability were considered. Women (N = 142) aged 16–53 years (M = 24.23, SD = 7.06) were recruited from community and student populations. Participants completed the Narcissistic and Histrionic subscales of the Personality Diagnostic Questionnaire-4, in addition to the Cyber-Pornography Use Inventory to explore the influence of their pornography use (interest, efforts to engage with pornography, and compulsivity) on their use of sexual coercion. This was measured using four subscales of the Postrefusal Sexual Persistence Scale: nonverbal sexual arousal, emotional manipulation and deception, exploitation of the intoxicated, and use of physical force or threats. Multiple regression analyses revealed that pornography use, narcissistic traits, and histrionic traits significantly predicted the use of nonverbal sexual arousal, emotional manipulation and deception, and exploitation of the intoxicated. Effort to engage with pornography was a significant individual predictor of nonverbal sexual arousal and emotional manipulation and deception, while histrionic traits were a significant individual predictor of exploitation of the intoxicated. Findings were discussed in relation to existing sexual coercion literature and potential future research.
Structural characteristics and electrochemical properties of sulfonated polyimide clay-based composite fabricated by a solution casting method
Authors: Ali Nisar , Ali Farman , Saeed Shaukat , Shah Syed Sakhawat , Bilal Muhammad 
Published: October 2019

Abstract
Herein, the electrochemical and structural properties of sulfonated polyimide (SPI) clay-based composite films have been investigated. SPI reinforced with grafted sonicated clay (GSC) was fabricated via a solution casting method in the form of thin films. The as-synthesized thin films were light brown, tough, flexible and transparent. The thickness of the films were 0.109 mm and 0.056 for pristine SPI and GSC-SPI, respectively. The fabricated composite was fully investigated via Fourier transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance spectroscopy (1H NMR), carbon (13C) NMR and impedance spectroscopy. The completion of the proton exchange reaction was confirmed by 1H NMR. The electrical properties of the SPI-clay based composite film were investigated by impedance spectroscopy. The conductivity was measured in a wide frequency range from room temperature to 363 K by applying an ac signal of 0.5 V. The appearance of two semicircular arcs at low and high frequency shows two conduction mechanisms with different relaxation times at the exterior and interior of the system. Bode plot also confirms the presence of two electro-active regions. The shift in the position of tanδ peaks to lower frequency region with increasing temperature shows that these relaxations are thermally deactivated. The ac conductivity of the system increased from 6.02E−10 for neat SPI to 6.61E−6 Ω−1 cm−1 for SPI-GSC composite. In conclusion, these layered silicates based conductive films have the potential to act as a polyelectrolyte membrane for fuel cell energy devices.