bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparative Analysis of QSAR‐based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity
Authors: Luo Man , Wang Xiang S. , Tropsha Alexander 
Published: October 2015

AbstractLigand based virtual screening (LBVS) approaches could be broadly divided into those relying on chemical similarity searches and those employing Quantitative Structure‐Activity Relationship (QSAR) models. We have compared the predictive power of these approaches using some datasets of compounds tested against several G‐Protein Coupled Receptors (GPCRs). The k‐Nearest Neighbors (kNN) QSAR models were built for known ligands of each GPCR target independently, with a fraction of tested ligands for each target set aside as a validation set. The prediction accuracies of QSAR models for making active/inactive calls for compounds in both training and validation sets were compared to those achieved by the Prediction of Activity Spectra for Substances’ (PASS) and the Similarity Ensemble Approach (SEA) tools both available online. Models developed with the kNN QSAR method showed the highest predictive power for almost all tested GPCR datasets. The PASS software, which incorporates multiple end‐point specific QSAR models demonstrated a moderate predictive power, while SEA, a chemical similarity based approach, had the lowest prediction power. Our studies suggest that when sufficient amount of data is available to develop and rigorously validate QSAR models such models should be chosen as the preferred virtual screening tool in ligand‐based computational drug discovery as compared to chemical similarity based approaches.
Concept and demonstration of an intermediate band tandem device for solar energy conversion
Authors: Sippel Philipp , Heitz Simon , Elagin Mikaela , Semtsiv Mykhaylo P. , Eichberger Rainer , Masselink W. Ted , Hannappel Thomas , Schwarzburg Klaus 
Published: October 2015

AbstractWe have realized a tandem solar cell design that combines a pin‐junction with a photovoltaic intersubband absorber. This concept allows harvesting light in the visible range and the near‐ and mid‐infrared at the same time, and theoretically, energy conversion efficiencies beyond the Shockley–Queisser‐limit could be achieved. A test structure was grown, and the operation of this concept could be confirmed, in principal with an optical two‐beam experiment. The basic characteristics of the device can be explained with an equivalent circuit design that consists of three individual cells, and we find an obvious analogy to the concept of the intermediate band solar cell with noteworthy advantages at some points. Our results show, that for a working device it is crucial to adjust the properties of the photovoltaic intersubband absorber for optimal charge separating performance at the working point of the solar cell. Copyright © 2015 John Wiley & Sons, Ltd.
Petro‐based and bio‐based plasticizers: Chemical structures to plasticizing properties
Authors: Bocqué Maëva , Voirin Coline , Lapinte Vincent , Caillol Sylvain , Robin Jean‐Jacques 
Published: October 2015

ABSTRACTPolymeric materials, in particular PVC, can find various industrial utilizations thanks to the use of plasticizers added during their processing. The most famous applications include wires and cables, coatings, flooring, paintings, packaging… After some generalities concerning plasticization theories and the description of plasticized petro‐ and bio‐based polymers, this review details the well‐known different petro‐based plasticizers and more particularly phthalates which represent the most important category of PVC plasticizers. Owing to migration problems, impact on the human health and the environment, alternative candidates have been developed by researchers. Renewable resources and their wastes offer a large platform for the design of bio‐based plasticizers using polysaccharidic or lipidic structures. In an in‐depth analysis, the bio‐based plasticizer structures, their groups and substituents (ester groups, alkyl chains, aromatic rings…) are gathered and examined in order to be able to predict their plasticizing efficiency and design new molecular and macromolecular plasticizers from natural resources. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016, 54, 11–33
Design and synthesis of 9,9‐dioctyl‐9H‐fluorene based electrochromic polymers
Authors: Jiang Qinglin , Zhen Shijie , Mo Daize , Lin Kaiwen , Ming Shouli , Wang Zhipeng , Liu Congcong , Xu Jingkun , Yao Yuanyuan , Duan Xuemin , Zhu Danhua , Shi Hui 
Published: October 2015

ABSTRACTTwo novel heterocycle‐fluorene‐heterocycle monomers, 2,2′‐(9,9‐dioctyl‐9H‐fluorene‐2,7‐diyl)dithiophene (Th‐F‐Th) and 5,5′‐(9,9‐dioctyl‐9H‐fluorene‐2,7‐diyl)bis(2,3‐dihydrothieno[3,4‐b][1,4]dioxine) (EDOT‐F‐EDOT), were synthesized via Stille coupling reaction and electropolymerized to form corresponding polymers P(Th‐F‐Th) and P(EDOT‐F‐EDOT). Furthermore, the optoelectronic properties of the obtained monomers and polymers were explored using cyclic voltammetry (CV), UV–vis, and emission spectra and in situ spectroelectrochemical techniques. The band gap values of monomers calculated by DFT were 3.75 eV for EDOT‐F‐EDOT and 4.03 eV for Th‐F‐Th, while that of P(EDOT‐F‐EDOT) and P(Th‐F‐Th) were brought down to 1.70 and 2.10 eV, respectively. Both polymers exhibited excellent redox activity and electrochromic performance. P(EDOT‐F‐EDOT) exhibited a maximum optical contrast of 25.8% at 500 nm in visible region with a response time of 1.2 s. In addition, the coloration efficiency of P(EDOT‐F‐EDOT) was calculated to be 220 cm2 C−1. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016, 54, 325–334
Low thresholds for a nonconventional polymer blend—Amplified spontaneous emission and lasing in F81−x:SYx system
Authors: Hassan Muhammad Umair , Liu Yee‐Chen , Butt Haider , Hasan Kamran ul , Chang Jui‐Fen , Olawoyin Ayooye Abigael , Friend Richard Henry 
Published: October 2015

ABSTRACTA mixture of two polymer materials, poly (9,9‐dioctylfluorene) (F8), and one of the poly(para‐phenylenevinylene) derivatives, superyellow (SY) have been used to make F81−x:SYx polymer blend system. Under a 3–5 ns pulsed‐laser excitation, this system showed excellent optical properties with low threshold values of ≈14 µJ/cm2 and ≈8 µJ/cm2 for amplified spontaneous emission and optically pumped lasing, respectively. The proposed system was also electroluminescent and an interesting candidate for future research on polymer injection lasers. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016, 54, 15–21
The development of upper‐tropospheric geopotential height anomaly in the Western Hemisphere during MJO convective initiations
Authors: Sakaeda Naoko , Roundy Paul E. 
Published: October 2015

This study uses geopotential height budget and composite analysis of reanalysis data to examine the driving dynamics and structural evolution of intraseasonal upper‐tropospheric circulation over the Western Hemisphere (WH) prior to and during the convective initiation of the Madden–Julian Oscillation (MJO) over the Indian basin. Previous studies by the authors showed that, during most of MJO convective initiation events over the Indian basin, upper‐tropospheric equatorial easterly wind anomaly initially develops in association with subtropical and midlatitude Rossby ridges over the east Pacific basin. As the easterly wind continues to amplify and propagate farther eastward, a negative upper‐tropospheric geopotential height anomaly develops over tropical South America and couples with the easterly wind anomaly, forming a structure consistent with theoretical Kelvin waves. This study shows that the development of the negative geopotential height anomaly over South America is driven by net tropospheric adiabatic cooling induced by updraughts. The convection associated with the updraughts is triggered by the intrusion of a midlatitude wave train from the Southern Hemisphere, suggesting that the interaction with midlatitude circulation is a part of the dynamics driving the formation of upper‐tropospheric Kelvin wave structure over the WH.During some MJO convective initiation events, the upper‐tropospheric zonal wind anomaly is positive over the east Pacific basin and the formation of Kelvin wave structure is weak or absent over South America. Those events subsequently develop weaker MJO convective envelopes over the Indian basin, apparently due to the absence of upper‐tropospheric divergence induced by the incoming Kelvin wave circulation that enhances convective updraughts over the region of initiating convection. The results suggest that the formation of the upper‐tropospheric Kelvin wave over the WH partly determines the subsequent development of MJO convection over the Indian basin.
Drivers of bacterial beta diversity in two temperate forests
Authors: Wang Xugao , Li Hui , Bezemer T. Martijn , Hao Zhanqing 
Published: October 2015

AbstractAlthough the consequences of changes in microbial diversity have received increasing attention, our understanding of processes that drive spatial variation in microbial diversity remains limited. In this study, we sampled bacterial communities in early and late successional temperate forests in Northeast China, and used distance‐based redundancy analysis to examine how different processes influence bacterial beta diversity and phylogeny‐based beta diversity using the Bray–Curtis and UniFrac metrics, respectively. After controlling for sampling effects, bacterial beta diversity in both forests was higher than expected by chance, which indicates that the bacterial community showed strong intraspecific aggregation. Both environmental filtering and dispersal limitation contributed to bacterial beta diversity and phylogeny‐based beta diversity in the two forests. However, the relative importance of these different processes varied between the two forests. In the early successional forest, dispersal limitation played a dominant role in structuring the bacterial community, whereas the effects of environmental filtering were more important in the late successional forest. Our study revealed that bacterial beta diversity and phylogeny‐based beta diversity in forest communities from the same region are regulated by different forces and that the relative importance of different forces varies over succession.
3‐Deoxyschweinfurthin B Lowers Cholesterol Levels by Decreasing Synthesis and Increasing Export in Cultured Cancer Cell Lines
Authors: Kuder Craig H. , Weivoda Megan M. , Zhang Ying , Zhu Junjia , Neighbors Jeffrey D. , Wiemer David F. , Hohl Raymond J. 
Published: October 2015

AbstractThe schweinfurthins have potent antiproliferative activity in multiple glioblastoma multiforme (GBM) cell lines; however, the mechanism by which growth is impeded is not fully understood. Previously, we demonstrated that the schweinfurthins reduce the level of key isoprenoid intermediates in the cholesterol biosynthetic pathway. Herein, we describe the effects of the schweinfurthins on cholesterol homeostasis. Intracellular cholesterol levels are greatly reduced in cells incubated with 3‐deoxyschweinfurthin B (3dSB), an analog of the natural product schweinfurthin B. Decreased cholesterol levels are due to decreased cholesterol synthesis and increased cholesterol efflux; both of these cellular actions can be influenced by liver X‐receptor (LXR) activation. The effects of 3dSB on ATP‐binding cassette transporter 1 levels and other LXR targets are similar to that of 25‐hydroxycholesterol, an LXR agonist. Unlike 25‐hydroxycholesterol, 3dSB does not act as a direct agonist for LXR α or β. These data suggest that cholesterol homeostasis plays a significant role in the growth inhibitory activity of the schweinfurthins and may elucidate a mechanism that can be targeted in human cancers such as GBM.
Student-directed retrieval practice is a predictor of medical licensing examination performance
Authors: Deng Francis , Gluckstein Jeffrey A. , Larsen Douglas P. 
Published: October 2015

Introduction A large body of evidence indicates that retrieval practice (test-enhanced learning) and spaced repetition increase long-term information retention. Implementation of these strategies in medical curricula is unfortunately limited. However, students may choose to apply them autonomously when preparing for high-stakes, cumulative assessments, such as the United States Medical Licensing Examination Step 1.
Methods Seventy-two medical students at one institution completed a survey concerning their use of user-generated (Anki) or commercially-available (Firecracker) flashcards intended for spaced repetition and of boards-style multiple-choice questions (MCQs). Other information collected included Step 1 score, past academic performance (Medical College Admission Test [MCAT] score, preclinical grades), and psychological factors that may have affected exam preparation or performance (feelings of depression, burnout, and test anxiety).
Results All students reported using practice MCQs (mean 3870, SD 1472). Anki and Firecracker users comprised 31 and 49 % of respondents, respectively. In a multivariate regression model, significant independent predictors of Step 1 score included MCQs completed (unstandardized beta coefficient [B] = 2.2 × 10− 3, p < 0.001), unique Anki flashcards seen (B = 5.9 × 10− 4, p = 0.024), second-year honours (B = 1.198, p = 0.002), and MCAT score (B = 1.078, p = 0.003).
Conclusions Medical students engage extensively in self-initiated retrieval practice, often with spaced repetition. These practices are associated with superior performance on a medical licensing examination and should be considered for formal support by educators.
The efficacy of feeding a live probiotic yeast, Yea-Sacc®, on the performance of lactating dairy cows
Authors: Tristant D. , Moran C. A. 
Published: October 2015

SummaryThe following trial was conducted to evaluate the impact of feeding Yea-Sacc® (YS; Alltech Inc, USA), a zootechnical feed additive based on a live probiotic strain of Saccharomyces cerevisiae, to lactating dairy cows over a 12 week period. Sixty-four primiparous and multiparous Holstein dairy cows, grouped to give similar range of parity, physiological and milk production stages, were selected for the study. Cows were equally allocated to either a control feed group or a diet supplemented with YS (32 cows per treatment). The test diet was formulated to include YS (Yea-Sacc® Farm Pak) incorporated in the total mixed ration (TMR), supplying a target dose of 5 × 107 CFU/kg feed dry matter (DM). This target dose delivered 1 × 109 CFU/cow/day, for a cow consuming 20 kg feed (DM basis) daily. Each cow was considered a replicate unit. Cows were fed a nutritionally adequate total TMR plus hay and a supplementary protein/energy concentrate (calculated according to milk yield) for 12 weeks, supplied once a day after the morning milking. Weigh backs of feed were recorded daily, with refusals being maintained at 3% of the total intake. During the 12 week study period, YS had significant beneficial effects on milk production (+0.8 kg/day; P = 0.003), energy corrected milk production (+1.4 kg/day; P < 0.0001), synthesis of milk protein (+36 g/day; P = 0.001), milk protein content (+0.3 g/kg; P = 0.009), and milk urea content (−0.09 mg/l; P = 0.004). The synthesis of milk fat was similar between treatments but milk fat content was lower for the YS group compared to the control group (−1.1 g/kg; P = 0.0002). Lactose content was always higher (+0.8 g/kg; P < 0.0001) for the YS group, indicating enhanced energy utilisation. In general, the effect of YS was higher during the first study period (one to seven weeks), when cows were in early lactation and the production potential was higher. YS cows produced significantly more milk during the study, and an additional 220 kg milk per cow was sold from this group from the output measured from the beginning of the study to two weeks post-trial. However, the statistical analysis including the post-study period did not show a significant effect. The 305-day simulated milk production was higher for the YS group (+400 kg/cow) but again the difference was not significant. In conclusion, YS at a target dose of 5 × 107 CFU/kg DM improved milk production and milk quality in healthy dairy cows. In addition, when the data were included in a whole-farm model, feeding YS reduced methane emissions by 4%, reduced the number of animals required for the desired milk production by 4% and increased overall farm margins by 1.4%.
JOHN STUART MILL, VICTORIAN LIBERALISM, AND THE FAILURE OF CO-OPERATIVE PRODUCTION
Authors: BETTS JOCELYN PAUL 
Published: October 2015

ABSTRACTJohn Stuart Mill's support for, and predictions of, co-operative production have been taken as a coherent wedding of liberal and socialist concerns, and as drawing together later nineteenth-century political economy and working-class radicalism. Despite its evident significance, the alliance of political economy and co-operative production was, however, highly conflicted, contested, and short-lived, in ways that help to shed light on the construction of knowledge of society in nineteenth-century Britain. Mill's vision should be seen as developed in contrast to the sociological and historical perspectives of Auguste Comte and Thomas Carlyle, as an attempt to hold together political economy as a valid form of knowledge with the hope of a new social stage in which commerce would be imbued with public spirit. This ideal thus involved debate about competing social futures and the tools of prediction, as well as entering debates within political economy where it was equally embattled. Even Mill's own economic logic tended more towards support of profit-sharing than co-operative production, and hopes for the latter became significantly less persuasive with the introduction of the concept of the entrepreneur into mainstream British economics during the 1870s and 1880s.
The beginning of Melissus' On Nature or On What-Is: a reconstruction
Authors: Harriman Benjamin 
Published: October 2015

Abstract:The philosophical treatise of Melissus of Samos is often maintained to have a strictly deductive argumentative structure. This article attempts to confirm this thesis by establishing that such a structure is instituted beginning from its title and introductory sphragis. Extant paraphrases of Melissus’ treatise are examined and are argued (in line with some previous treatments) to provide a highly illuminating indication that the work began from the hypothesis that something is. Next, an account of how the first verbatim fragment (DK30B1) takes up this prefatory material is given along with a reconstructed text and translation of the title, preface and argument for the sempiternity of what-is.
Shepherds beating the bounds? Territorial identity at a dependent community (IPriene 361–63)
Authors: Mack William 
Published: October 2015

Abstract:In this article, I re-examine a little-studied stele from Thebes on Mount Mykale in Asia Minor for the light which it sheds on the position this minor community occupied as a territorial possession of Miletus. Two texts were inscribed on this stele in the early fourth century BC, on its front and back. Both are exceptional: IPriene 363 in delineating the territorial boundaries of Thebes for an internal audience; IPriene 362 in setting out an onerous schedule of sacrificial offerings which those who pastured sheep or goats were obliged to observe. After identifying another inscription, IPriene 361, as an additional fragment of the same stele, and presenting photographs, texts, translations and commentaries, I argue that the stele functioned as a coherent monument regulating the activities of pastoral producers and that it was probably erected by the Thebans themselves in order to reinforce their territorial integrity. As such it represents a unique case study for exploring issues of territoriality and communal dependence in the Greek world.
Stones, wood and woven papyrus: Porphyry’s On Statues
Authors: Miles Graeme 
Published: October 2015

Abstract:Among the fragmentary works of the Neoplatonist philosopher Porphyry of Tyre are some reasonably substantial remains of his essay on the interpretation of cult images, On Statues (περì Ἀγαλμάτων). My study falls into two parts. Firstly, I assess the major source of our fragments, Eusebius of Caesarea’s Praeparatio Evangelica, and argue that the full text of On Statues would have looked quite different, and in particular much less Stoic, than the surviving fragments would suggest. Secondly, I turn to consider what these fragments tell us about Porphyry’s thoughts on the interpretation of images and the place of these thoughts in the wider history of viewing.
Late Neoplatonic discourses on suicide and the question of Christian philosophy professors at Alexandria
Authors: Papazian Michael 
Published: October 2015

Abstract:The later Neoplatonic commentaries attributed to David and Elias are considered by many scholars to be the work of Christians who dominated the Alexandrian school in the latter half of the sixth century. Christian Wildberg has challenged this prevailing view: he argues that the commentaries are more likely the work of pagan philosophers. Scholars who support Christian authorship have appealed to the strict prohibition against suicide expressed in the parts of the commentaries that discuss Socrates’ characterization in the Phaedo of philosophy as the practice of death. But the proscription of suicide that the commentators read into the Phaedo is consistent with the teachings of pagan Neoplatonists and thus provides no basis for a rejection of Wildberg’s thesis. I discuss the literary and historical exempla that the commentators use and propose that these are drawn in part from Gregory of Nazianzus’ Invective against Julian. The connection between the discourses and Gregory’s text suggests that the commentators may have been deliberately responding to his accusations of pagan hypocrisy.
Son Preference Reconfigured? A Qualitative Study of Migration and Social Change in Four Chinese Villages
Authors: Eklund Lisa 
Published: October 2015

AbstractDrawing from ethnographic data from 48 households in four villages in rural Anhui, this study explores how two practices known for upholding son preference are affected by rural–urban out-migration, with a particular focus on the division of labour in agricultural work and patrilocality. The study deploys the concepts of an intergenerational contract and the “unsubstitutability” of sons and finds that a weakening of the intergenerational contract can take place without substantially challenging the unsubstitutability of sons. The study concludes that although male out-migration undermines the argument that sons are needed to secure male manual labour in family farming, the vital role of male labour as a rural livelihood strategy largely persists. Moreover, although the study identifies migration-induced exceptions, patrilocality remains the main organizing principle for social and economic life for both male and female migrants. Hence, the study finds little support for the prospect that migration is attenuating son preference in rural China.