bluuebunny/crossref_metadata_2025_split huggingface dataset:
Discovery of Cdc25A Lead Inhibitors with a Novel Chemotype by Virtual Screening: Application of Pharmacophore Modeling Based on a Training Set with a Limited Number of Unique Components
Authors: Ge Yu‐Shu , Han Qian‐Qian , Duan Wenxiu , Zhang Jia‐Qi , Chen Kai , Wan Jia‐Jia , Liu Yi , Liu Dan 
Published: February 2017

AbstractCdc25 phosphatase was studied as an attractive target for cancer therapy. Multiple pharmacophore models with the unique core features of classic quinone inhibitors and those of novel inhibitors were used to discover a novel lead inhibitor. A total of 21 compounds with qualified physical properties were screened from the Maybridge HitFinder database containing 14 400 compounds by pharmacophore models. Four compounds were found to inhibit Cdc25A activity by more than 50 % at a concentration of 100 μm. Among these compounds, KM10389 (N‐{2‐[(furan‐2‐ylmethyl)thio]ethyl}‐2‐[(4‐hydroxy‐6‐propylpyrimidin‐2‐yl)thio]acetamide) showed high inhibitory activity with an IC50 value of 7.9 μm. Selective cytotoxicity toward HeLa cells was observed with an IC50 value of 66.3 μm, whereas the IC50 value for HEK293 cells was higher than 100 μm. Blocking of the G1/S transition was also observed for HeLa cells in the presence of the compound by increasing the G1 phase by 16.15 %. Together with compounds HTS02435 and HTS01205, a novel lead inhibitor structure was identified and analyzed by a molecular docking study. The implication of virtual screening by using different pharmacophore models representing the different features is fully discussed.
Systematic Molecular Design of Ketone Derivatives of Aromatic Molecules for Lithium‐Ion Batteries: First‐Principles DFT Modeling
Authors: Park Jong Hoo , Liu Tianyuan , Kim Ki Chul , Lee Seung Woo , Jang Seung Soon 
Published: February 2017

AbstractThe thermodynamic and electrochemical redox properties for a set of ketone derivatives of phenalenyl and anthracene have been investigated to assess their potential application for positive electrode materials in rechargeable lithium‐ion batteries. Using first‐principles DFT, it was found that 1) the thermodynamic stabilities of ketone derivatives are strongly dependent on the distribution of the carbonyl groups and 2) the redox potential is increased when increasing the number of the incorporated carbonyl groups. The highest values are 3.93 V versus Li/Li+ for the phenalenyl derivatives and 3.82 V versus Li/Li+ for the anthracene derivatives. It is further highlighted that the redox potential of an organic molecule is also strongly correlated with its spin state in the thermodynamically stable form.
Crystal Structures and Spin‐Crossover Behavior of Iron(II) Complexes with Chiral and Racemic Ligands
Authors: Sekimoto Yusuke , Karim Mohammad Razaul , Saigo Naoto , Ohtani Ryo , Nakamura Masaaki , Hayami Shinya 
Published: February 2017

AbstractInvited for the cover of this issue is the group of Shinya Hayami at Kumamoto University, Japan. The cover image shows a Japanese New Year’s card symbolizing the dawn of a new era for chiral magnetism. Mt. Aso, which is the symbol of Kumamoto, was chosen for the background.
Fish short-term reproduction assay with atrazine and the Japanese medaka (Oryzias latipes)
Authors: Hosmer Alan J. , Schneider Suzanne Z. , Anderson Julie C. , Knopper Loren D. , Brain Richard A. 
Published: February 2017

Abstract

Breeding groups of Japanese medaka (Oryzias latipes) were exposed to atrazine at measured concentrations of 0.6, 5.5, and 53 μg/L for 35 d. Evaluated endpoints included survival, fecundity, fertility, growth (weight and length), behavior, secondary sex characteristics (anal fin papillae), gonad histopathology, and hepatic vitellogenin. No statistically significant effects of atrazine exposure on survival and growth of medaka were noted during the test, and mean survival was ≥97.5% in all treatment groups on day 35. No significant effects of atrazine exposure on reproduction were observed. The number of mean cumulative eggs produced in the negative control and the 0.6, 5.5, and 53 μg/L treatment groups was 7158, 6691, 6883, and 6856, respectively. The mean number of eggs per female reproductive day was 40.9, 38.2, 40.2, and 39.2, respectively. There were also no dose-dependent effects on mean anal fin papillae counts among male fish or expression of vtg-II in males or females. In addition, atrazine exposure was not related to the developmental stage of test fish, with testes stages ranging from 2 to 3 in all groups and ovaries ranging from stage 2 to 2.5. Overall, exposure to atrazine up to 53 µg/L for 35 d did not result in significant, treatment-related effects on measured endpoints related to survival, growth, or reproduction in Japanese medaka. Environ Toxicol Chem 2017;36:2327–2334. © 2017 SETAC
Geometric Modeling of Infiltrated Solid Oxide Fuel Cell Electrodes with Directional Backbones
Authors: Tafazoli M. , Shakeri M. , Baniassadi M. , Babaei A. 
Published: February 2017

AbstractSolid oxide fuel cell electrodes with directional properties have shown their potential to get the maximum electrochemical reaction sites, gas diffusivity and ionic conductivity, simultaneously. New manufacturing methods, like freeze type casting, have used to make this kind on electrodes. In this work, the effect of backbone directional behavior in infiltrated solid oxide fuel cell (SOFC) was simulated. A series of directional backbones were generated by a statistical method and analyzed in regard of available active surface density and phase tortuosity. Different amount of electrocatalyst particles virtually deposited on the surface of those scaffolds. Some geometric parameters like triple phase boundary (TPB) density, active surface density of particles and the pore tortuosity were extracted from those realized models. The simulations showed that the optimum amount of infiltration to get the maximum TPB density or active surface density of impregnated particles can be varied depend on the porosity and geometric anisotropy of scaffolds. Being directional in backbones, normal to the electrolyte, has a positive effect on active electrochemical sites especially active surface density of deposited particles. Also it can improve the gas transport even in low porosity microstructures, but adding electrocatalyst particles may increase the pore tortuosity considerably. Accordingly, directional backbones have the potential of increasing the performance of infiltrated electrodes via adding electrochemical sites and gas diffusivity.
Muscle fatigability and depressive symptoms in later life
Authors: Brown Patrick J. , Badreddine Dala , Roose Steven P. , Rutherford Bret , Ayonayon Hilsa N. , Yaffe Kristine , Simonsick Eleanor M. , Goodpaster Bret ,   for the Health ABC Study
Published: February 2017

ObjectiveFatigability is the degree to which performance decreases during a specific activity of a given intensity and duration. Depression is known to heighten subjective fatigue, but whether its association with physical fatigability is unknown. Further, whether fatigability is a precursor or risk factor for the development of subsequent depressive symptoms is also unclear.MethodsData are from the Health Aging and Body Composition Study with fatigability assessed using isokinetic dynamometry of the knee extensors at year 3, and depressive symptoms ascertained longitudinally using the Center for Epidemiologic Studies Depression (CES‐D) scale. The relationship between fatigability and depressive symptoms was evaluated using linear and Cox regression models.ResultsThere was a significant cross‐sectional association between fatigability and depressive symptomatology (β = −0.06, p = 0.02), after adjusting for demographic variables, medical comorbidities, cognition, gait speed, and physical activity levels. Greater fatigability was associated with greater adjusted scores on the 10‐item CES‐D (F2, 1695 = 38.65, p < 0.001), with individuals with greater fatigability on average reporting an adjusted CES‐D score 0.5 point greater than those individuals with higher levels of resistance to fatigability (mean of 70% or better; p < 0.001). Fatigability however was not associated with the development of depression at follow‐up (p = 0.828).ConclusionsThis study found an association between skeletal muscle fatigability and higher depressive symptoms in older adults, but no longitudinal association was identified. These findings suggest that age‐related changes in energy capacity may affect the phenomenology of late life depression. Copyright © 2017 John Wiley & Sons, Ltd.
Simulation of Irrigation Uniformity and Optimization of Irrigation Technical Parameters Based on the SIRMOD Model under Alternate Furrow Irrigation
Authors: Wu Di , Xue Jingyuan , Bo Xiaodong , Meng Weichao , Wu Youjie , Du Taisheng 
Published: February 2017

AbstractTo evaluate the irrigation distribution uniformity and optimize the suitable combination of irrigation technical parameters for alternate furrow irrigation (AFI) and conventional furrow irrigation (CFI), field experiments on maize were conducted during 2010 and 2012 at the Shiyanghe Experimental Station in the arid area of north‐west China. A surface irrigation simulation model (SIRMOD) was used to optimize the combination of irrigation technical parameters such as field slope, furrow length and inflow rate. From the distribution uniformity (DU) results calculated from measured data in field experiments, under the same kind of soil texture, using the AFI method in the field could improve irrigation distribution uniformity for 9.67, 3.16 and 3.44% under a slope 1.5, 2.0 and 3.0‰ respectively; the relative error of DU between the simulation value from SIRMOD and the calculated value from field experiment was 4.25%, which was in an acceptable range. On the other hand, combinations of irrigation technical parameters of the CFI and AFI methods were simulated using SIRMOD with the distribution uniformity being the evaluation index. For the irrigation technical parameters, field slope ranging from 0 to 3.0‰, inflow rate from 1.0 to 8.0 l s−1 and furrow length from 25 to 300 m were chosen in this paper. Copyright © 2017 John Wiley & Sons, Ltd.
Morphological and growth responses of vascular smooth muscle and endothelial cells cultured on immobilized heparin and dextran sulfate surfaces
Authors: Robu Irina S. , Walters Henry L. , Matthew Howard W.T. 
Published: February 2017

AbstractHeparin has shown promise as a component of various biomaterial formulations, but its variable properties and inhibitory effects on some cell types have raised interest in use of dextran sulfate as an alternative. In this study, we characterized the interactions of vascular smooth muscle (SMC) and endothelial cells (EC) with heparin and dextran sulfate immobilized onto chitosan‐based films. Films were modified by blending chitosan with type I collagen and covalently attaching heparin or dextran sulfate at various levels. Cell‐material interactions were evaluated by quantifying cell spreading, shape and proliferation rate. ECs proliferated well on chitosan, but the polymer was a mediocre substrate for SMC growth. Immobilizing heparin on chitosan further inhibited SMC proliferation. However, blending collagen reversed the heparin inhibition of SMC growth, resulting in a pro‐proliferative effect of heparin immobilized on chitosan‐collagen films. Dextran sulfate surfaces supported both SMC and EC proliferation with or without the presence of collagen. The results indicate that inhibitory effects of heparin on SMC are reversed by immobilization in the presence of collagen, and that dextran sulfate may be superior to heparin as a biomaterial additive for promoting vascular cell growth in chitosan‐based scaffolds. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 1725–1735, 2017.
Compressed sensing MRI reconstruction from 3D multichannel data using GPUs
Authors: Chang Ching‐Hua , Yu Xiangdong , Ji Jim X. 
Published: February 2017

PurposeTo accelerate iterative reconstructions of compressed sensing (CS) MRI from 3D multichannel data using graphics processing units (GPUs).MethodsThe sparsity of MRI signals and parallel array receivers can reduce the data acquisition requirements. However, iterative CS reconstructions from data acquired using an array system may take a significantly long time, especially for a large number of parallel channels. This paper presents an efficient method for CS‐MRI reconstruction from 3D multichannel data using GPUs. In this method, CS reconstructions were simultaneously processed in a channel‐by‐channel fashion on the GPU, in which the computations of multiple‐channel 3D‐CS reconstructions are highly parallelized. The final image was then produced by a sum‐of‐squares method on the central processing unit. Implementation details including algorithm, data/memory management, and parallelization schemes are reported in the paper.ResultsBoth simulated data and in vivo MRI array data were tested. The results showed that the proposed method can significantly improve the image reconstruction efficiency, typically shortening the runtime by a factor of 30.ConclusionsUsing low‐cost GPUs and an efficient algorithm allowed the 3D multislice compressive‐sensing reconstruction to be performed in less than 1 s. The rapid reconstructions are expected to help bring high‐dimensional, multichannel parallel CS MRI closer to clinical applications. Magn Reson Med 78:2265–2274, 2017. © 2017 International Society for Magnetic Resonance in Medicine.
Government Purchase of Services in China: Similar Intentions, Different Policy Designs
Authors: Wen Zhuoyi 
Published: February 2017

SummaryChina has adopted purchase of services to facilitate the development of the societal sector, including social organisations, the social work profession and social services. Project‐based and post‐based purchases are two typical policy designs. Why do the local states develop two different designs to serve similar intentions? The answers to this question contribute to the broader discussion of policymaking and social development in China. Using the intention‐capacity analytic framework, this study systemically compares Guangzhou's project‐based model and Shenzhen's post‐based model by drawing upon an extensive review of policy and archive documents, key informant interviews and field observations. The comparative study suggests that a pro‐market ideology and incomplete analytical capacity in policy learning directed the design thinking towards market mechanism and purchase of services. Without the organisational conditions of social organisation and social work in Guangzhou, rapid growth in the social work workforce became the top priority in Shenzhen. Meanwhile, the trustworthiness of newly developing social organisations is another concern. All of these concerns underpinned the post‐based design. Both models, with substantial fiscal support, succeed in expanding the societal sectors. But the mix of market and hierarchy tools, for the post‐based model in particular, is an obstacle in further enabling social organisation and the social work profession. Copyright © 2017 John Wiley & Sons, Ltd.
Effects of environmental exposure on tribological properties of Arhar particulate/epoxy composites
Authors: Om Prakash M. , Raghavendra G. , Panchal Manoj , Ojha S. , Anji Reddy Bhavanam 
Published: February 2017

The solid particle erosion behavior of Arhar particulate epoxy composites with 5, 10, and 15 wt% particulate content has been characterized. The Arhar particulate epoxy composites have been fabricated using hand lay‐up technique, and samples have been exposed to different environmental conditions, such as dry, saline, mineral water, kerosene, and subzero, before erosion test. The effect of different environments on erosion wear rate is investigated for all the composites. The rate of erosion at which Arhar particulate epoxy composites undergo when subjected to various impingement angles (30, 45, 60, and 90°) and at particle speeds (v = 86, 101, and 119 m/s) using air jet erosion test rig has been evaluated. Erosion behavior of Arhar particulate composites is found to be less when compared with neat epoxy material. Normal samples showed semibrittle erosive behavior. Erosive wear rate is more in samples with 15 wt% particulate content. Erosion wear is higher in samples immersed in saline water. Erosive wear behavior samples immersed in saline water, mineral water, and kerosene, which is found to be semibrittle. POLYM. COMPOS., 39:3102–3109, 2018. © 2017 Society of Plastics Engineers
Confined placental mosaicism for 22q11.2 deletion as the etiology for discordant positive NIPT results
Authors: Bunnell M. , Zhang C. , Lee C. , Bianchi D. W. , Wilkins‐Haug L. 
Published: February 2017

Abstract22q11.2 deletion, the most common microdeletion syndrome within the general population, is estimated to have a prevalence of 1 in 3000 to 6000. Non‐invasive prenatal testing has recently expanded to include screening for several microdeletions including 22q11.2. Given the expansion of prenatal screening options to include microdeletions, it is important to understand the limits of this technology and the variety of reasons that a discordant positive result can occur. Here, we describe a case of a pregnant woman who received a positive non‐invasive prenatal maternal plasma screen for 22q11.2 deletion. Maternal and postnatal neonatal peripheral blood cytogenetic, PCR, and fluorescence in situ hybridization studies were normal, but the placenta was mosaic for 22q11.2 deletion in two of three biopsy sites. This case illustrates both the complexities of pre‐ and post‐test counseling for microdeletion screening and the potential for a discordant positive microdeletion result because of confined placental mosaicism. © 2017 John Wiley & Sons, Ltd.
The relationship between an orientation to the future and an orientation to the past: The role of future clarity
Authors: Moss Simon A. , Wilson Samuel G. , Irons Melanie , Naivalu Carmen 
Published: February 2017

AbstractSome research shows that people who often contemplate their future tend to be healthier. Yet the burgeoning literature on mindfulness demonstrates that people who are more attuned to their immediate experiences also enjoy many benefits. To reconcile these principles, many scholars recommend that people should distribute their attention, somewhat evenly, across the past, present, and future—but have not clarified how people should achieve this goal. We test the possibility that people who perceive their future as vivid and certain, called future clarity, might be able to both orient their attention to the future as well as experience mindfulness. Specifically, future clarity could diminish the inclination of people to reach decisions prematurely and dismiss information that contradicts these decisions, called need for closure—tendencies that diminish consideration of future consequences and mindfulness, respectively. In this cross‐sectional study, 194 participants completed measures of mindfulness, consideration of future consequences, need for closure, and future clarity. Consistent with hypotheses, future clarity was positively associated with both mindfulness and consideration of future consequences. Need for closure partly mediated these relationships. Accordingly, interventions that empower people to shape and to clarify their future might generate the benefits of both mindfulness and a future orientation.
U.S. reserve soldiers' combat exposure and intimate partner violence: Not more common but it is more violent
Authors: Heavey Sarah Cercone , Homish D. Lynn , Goodell Erin Anderson , Homish Gregory G. 
Published: February 2017

AbstractCombat exposure's influence on intimate partner violence (IPV) in reserve soldiers is not well understood. This work examines combat exposure's influence on IPV in U.S. Army Reserve/National Guard soldiers and partners. Data are from Operation: SAFETY, a longitudinal study of U.S. Army Reserve/National Guard soldiers and partners. Logistic regression models examined odds of sexual aggression, physical aggression, and physical injury with combat exposure, controlling for posttraumatic stress disorder symptoms, marital satisfaction, and age. Combat exposure was associated with greater physical injury, despite no association between combat exposure and physical aggression. This was significant for male soldier to female partner, as well as female partner to male soldier injury. In addition, female partners were more likely to be sexually aggressive against their male soldiers. Female soldiers' combat exposure was not associated with IPV or injury. Although men's combat exposure did not increase the likelihood of physical aggression, it increased the likelihood of IPV resulting in injury for both husband to wife and wife to husband aggression. Results indicate postdeployment programming should focus on conflict resolution and communication for both partners.
Neubau einer ÖPNV‐Brücke für Straßenbahn, Radfahrer und Fußgänger zum Kienlesberg in Ulm
Authors: Novoselic Tijana , Klähne Thomas , Tschepego Igor , Schönburg Danny , Heiland Uwe 
Published: February 2017

AbstractDen Kern des Neubaus der Straßenbahnlinie 2 in der Stadt Ulm bildet ein Ingenieurbauwerk, das als kombinierte Straßenbahn‐ und Straßenbrücke den Verkehr als außerordentlich schlanke, semiintegrale Ganzstahlbrücke über ein hochfrequentiertes innerstädtisches Bahngelände führt – die Kienlesbergbrücke.Der Brückenentwurf wurde im Rahmen eines Realisierungswettbewerbes erarbeitet und zur Ausführung ausgewählt. Der Überbauquerschnitt ist zweigeteilt, wobei die Trennung zwischen dem Fußgänger‐ und Radfahrbereich und der Fahrbahn durch einen teils als Vollwand‐, teils als Fachwerkträger ausgebildeten Hauptträger erfolgt. Insbesondere die dem Momentenverlauf angepasste Gestaltung dieses Trägers verleiht dem Bauwerk seine besondere Ausstrahlung. Die monolithische Verbindung des Fahrbahndecks mit den tragenden Stahlrohrstützen und die Lagerung im Bereich der Widerlager erfolgt mit konventionellen Lagern und erzeugt so das statisch relevante semiintegrale Tragwerk.Das Eingehen auf die besondere räumliche Bausituation mit einer temporär herzustellenden Montageplattform und der Montage der Stahlkonstruktion im Taktschiebeverfahren unter Nutzung der ca.15 m hohen, schlanken Stützen des finalen Tragwerkes sowie einem Vorbauschnabel, vermeidet die Nutzung einer Vielzahl von Hilfsstützen und erzeugt statisch interessante Bauzustände. Gleichzeitig ist es möglich, in einer außerordentlich kurzen Bauzeit, das Bauwerk so herzustellen, dass keine relevanten Beeinflussungen des Bahnverkehrs auftreten.