bluuebunny/crossref_metadata_2025 huggingface dataset:
Accelerating physical simulations of proteins by leveraging external knowledge
Authors: Perez Alberto , Morrone Joseph A. , Dill Ken A.
Published: April 2017

It is challenging to compute structure‐function relationships of proteins using molecular physics. The problem arises from the exponential scaling of the computational searching and sampling of large conformational spaces. This scaling challenge is not met by today's methods, such as Monte Carlo, simulated annealing, genetic algorithms, or molecular dynamics (MD) or its variants such as replica exchange. Such methods of searching for optimal states on complex probabilistic landscapes are referred to more broadly as Explore‐and‐Exploit (EE), including in contexts such as computational learning, games, industrial planning, and modeling military strategies. Here, we describe a Bayesian method, called MELD, that ‘melds’ together EE approaches with externally added information that can be vague, combinatoric, noisy, intuitive, heuristic, or from experimental data. MELD is shown to accelerate physical MD simulations when using experimental data to determine protein structures; for predicting protein structures by using heuristic directives; and when predicting binding affinities of proteins from limited information about the binding site. Such Guided EE approaches might also be useful beyond proteins and beyond molecular science. WIREs Comput Mol Sci 2017, 7:e1309. doi: 10.1002/wcms.1309

This article is categorized under:

Structure and Mechanism > Computational Biochemistry and Biophysics

Molecular and Statistical Mechanics > Molecular Mechanics

Software > Simulation Methods
Approaches to Consciousness
Authors: Lancaster B. Les
Published: April 2017

Consciousness, and the relation between mind and brain, is a topic of contentious debate, and increasing interest amongst both academics and students of psychology. In this text, Lancaster takes a refreshingly balanced look at consciousness, bringing in approaches from neuroscience, cognitive science, depth psychology, philosophy and mysticism. With a distinctive ‘transpersonal’ orientation, this text will be an invaluable authoritative overview of this subject, integrating scholarship and research from diverse areas.
How to Study Romantic Poetry
Authors: O’Flinn Paul
Published: April 2017

Romantic poetry deals with the tensions, hopes and fears of the late eighteenth and early nineteenth centuries, as felt by a disparate group of men and women. How, though, do you approach a Romantic poem? What are useful ways to discuss Romantic poetry, and what if anything do the poets have in common? This completely revised and expanded second edition of How to Study Romantic Poetry shows you in accessible language how to use some of the recent developments in literary theory to think and write about Romantic poetry with confidence. The book now includes a new chapter on the work of women Romantic poets, including Mary Robinson and Elizabeth Hands.
A Penalized Likelihood Method for Structural Equation Modeling
Authors: Huang Po-Hsien , Chen Hung , Weng Li-Jen
Published: April 2017

A penalized likelihood (PL) method for structural equation modeling (SEM) was proposed as a methodology for exploring the underlying relations among both observed and latent variables. Compared to the usual likelihood method, PL includes a penalty term to control the complexity of the hypothesized model. When the penalty level is appropriately chosen, the PL can yield an SEM model that balances the model goodness-of-fit and model complexity. In addition, the PL results in a sparse estimate that enhances the interpretability of the final model. The proposed method is especially useful when limited substantive knowledge is available for model specifications. The PL method can be also understood as a methodology that links the traditional SEM to the exploratory SEM (Asparouhov & Muthén in Struct Equ Model Multidiscipl J 16:397–438, 2009). An expectation-conditional maximization algorithm was developed to maximize the PL criterion. The asymptotic properties of the proposed PL were also derived. The performance of PL was evaluated through a numerical experiment, and two real data illustrations were presented to demonstrate its utility in psychological research.
Oil Content, Oil Yield and Fatty Acid Profile of Groundnut Germplasm in Mediterranean Climates
Authors: Yol Engin , Ustun Rustem , Golukcu Muharrem , Uzun Bulent
Published: April 2017

A high amount of good‐quality vegetable oil in seeds has an overwhelming contribution to the groundnut (Arachis hypogaea L.) cultivation throughout the world. In order to take into account great variation in oil characteristics in Arachis subspecies and botanical varieties, 256 groundnut genotypes including ICRISAT's mini core collection were investigated. Significant variability in oil content (31.7–57.0%) was detected among groundnut genotypes. Oil yield varied from 9.5 to 179.3 kg da−1 with the average being 67.7 kg da−1. Significant genotypic differences were also observed for all the fatty acids studied. Oleic and linoleic acids accounted for the major fraction with mean values of 45.3 and 32.1% in the ranges of 35.3–60.9% and 16.1–43.6%, respectively. Significant negative correlation was observed between oleic and linoleic acid. In the present investigation, desirable values were obtained for oil traits which would be useful to develop nutritional and health‐beneficial cultivars.
Corporate Power Beyond the Political Arena: The case of the ‘Big Three’ and CAFE Standards
Authors: Hathaway Terry
Published: April 2017

This article outlines the ways in which corporations are powerful and can realize their interests in society and policy, through a case study of Corporate Average Fuel Economy (CAFE) standards in the U.S. It diverges from the main bodies of literature on corporate power—which focus more on corporate actions in the formal policy process (such as lobbying or campaign contributions) or on the structural dependence of the state on capital—by showing how corporate-led material and ideational societal change was key to the realization of corporate interests in formal policy, as corporate-led societal change reshaped the baseline from which policy was made. Additionally, through the case study, this article offers a new conceptual language for corporate power, and demonstrates how to approach and test power analysis with a sensitivity to both the temporal element of power and an understanding that power can operate beyond the formal political arena. This original case study, then, is significant in that it should encourage political economy scholars to adopt a broader societal focus, to work with a more comprehensive understanding of power, and to utilize longer study timeframes when seeking to assess corporate power.
On the taphonomy of the late Maastrichtian (Late Cretaceous) marine turtle Allopleuron hofmanni – CORRIGENDUM
Authors: Janssen R. , Van Baal R.R. , Schulp A.S.
Published: April 2017

In the above mentioned article (Janssen et al., 2011) the caption of Figure 1 was not complete and missed a reference citation.
Piezoelectric technology in otolaryngology, and head and neck surgery: a review
Authors: Meller C , Havas T E
Published: April 2017

Background:

Piezoelectric technology has existed for many years as a surgical tool for precise removal of soft tissue and bone. The existing literature regarding its use specifically for otolaryngology, and head and neck surgery was reviewed.

Methods:

The databases Medline, the Cochrane Central Register of Controlled Trials, PubMed, Embase and Cambridge Scientific Abstracts were searched. Studies were selected and reviewed based on relevance.

Results:

Sixty studies were identified and examined for evidence of benefits and disadvantages of piezoelectric surgery and its application in otolaryngology. The technique was compared with traditional surgical methods, in terms of intra-operative bleeding, histology, learning curve, operative time and post-operative pain.

Conclusion:

Piezoelectric technology has been successfully employed, particularly in otology and skull base surgery, where its specific advantages versus traditional drills include a lack of ‘blunting’ and tissue selectivity. Technical advantages include ease of use, a short learning curve and improved visibility. Its higher cost warrants consideration given that clinically significant improvements in operative time and morbidity have not yet been proven. Further studies may define the evolving role of piezoelectric surgery in otolaryngology, and head and neck surgery.
Quantifying the rate of subsistence wood harvesting from a tropical rainforest in Kenya
Authors: Kefa Christopher Amutabi , Lung Mark , Espira Anton , Gregory Andrew J.
Published: April 2017

One of the major threats to tropical forests throughout the world is the frequency and intensity with which local people use forests for subsistence. Kakamega Forest in Kenya is one such forest, in which fuelwood harvest is a primary use. The Kenya Forest Service and Kenya Wildlife Service have tried to regulate subsistence harvesting in this forest. However, high human population density (c. 542 people per km2) and extreme poverty leave local people little choice but to use forest resources to survive. We investigated patterns of wood use by people across Kakamega Forest. Our results indicate that wood harvesters prefer indigenous as opposed to non-indigenous wood, as the former sells for a premium price. Harungana madagascariensis and Psidium guajava were the most harvested indigenous and non-indigenous woods, respectively. Our data suggest that because market economies seem to drive forest use, perhaps they can be used to incentivize forest conservation. Proper integration of economic forest conservation interventions, economic diversification, and effective forest management are needed to protect Kakamega Forest.
The late medieval and early modern Hanse as an institution of conflict management
Authors: WUBS-MROZEWICZ JUSTYNA
Published: April 2017

Ever since research on the Hanse began in the nineteenth century, there have been repeated efforts to redefine the boundaries and the core of the phenomenon. Views of the Hanse have evolved, and it has been seen by turns as a profoundly German league of towns, and as a network or organisation of towns and traders that was present in commercial centres and harbours from Novgorod to Portugal, and from Norway to Italy. In more general discussions on the institutional development of commerce in Europe, many of them influenced by the New Institutional Economics, the Hanse has even appeared as a mega-guild. The revival of the field of institutional economics and the history of commerce in pre-modern Europe has recently spawned a reappraisal of Hanseatic sources. The present article contributes to this debate by arguing that from the perspective of conflict management, the late medieval and early modern Hanse was an institution. There were several institutional mechanisms, such as a strong preference for mediation and arbitration in conflicts between individuals, as well as a mediation strategy for internal conflicts between towns. All of these mechanisms combined in a multifaceted institution of conflict management, which represented the added value of Hanse membership for traders, and for their towns.
Families of elliptic curves with the same mod 8 representations
Authors: CHEN ZEXIANG
Published: April 2017

We compute certain twists of the classical modular curve X(8). Searching for rational points on these twists enables us to find non-trivial pairs non-isogenous elliptic curves over ℚ whose 8-torsion subgroups are isomorphic as Galois modules. We also show that there are infinitely many examples over ℚ.
Are impairments in emotion recognition a core feature of callous–unemotional traits? Testing the primary versus secondary variants model in children
Authors: Dadds Mark R. , Kimonis Eva R. , Schollar-Root Olivia , Moul Caroline , Hawes David J.
Published: April 2017

The role of environmental adversity in the development of high callous–unemotional (CU) traits in children is controversial. Evidence speaks to the traits being largely independent of adversity; however, recent data shows that those with high CU traits and high adversity and/or high anxiety might differ in important ways from those with no such history. We tested this using emotion recognition (ER) skills. We tested whether maltreatment history and anxiety levels moderated the relationship between level of CU traits and ER skills in N = 364 children with behavioral problems who were 3 to 16 years old. As hypothesised, in the full sample, the relationship between CU traits and ER differed according to maltreatment history, such that CU traits were associated with poorer recognition for those with zero or negligible history of maltreatment. This moderation of the CU-ER relationship by maltreatment was inconsistent across subgroups, however, and for the cohort utilizing youth self-report of maltreatment, high CU traits were associated with poor ER in those with lower anxiety levels. Maltreatment history and/or anxiety levels can identify different emotional impairments associated with high CU traits, and the impairments might be characteristic of “primary” high CU traits defined as occurring independently of maltreatment and/or high anxiety.
Psychological flexibility mediates change in intuitive eating regulation in acceptance and commitment therapy interventions
Authors: Sairanen Essi , Tolvanen Asko , Karhunen Leila , Kolehmainen Marjukka , Järvelä-Reijonen Elina , Lindroos Sanni , Peuhkuri Katri , Korpela Riitta , Ermes Miikka , Mattila Elina , Lappalainen Raimo
Published: April 2017

Objective

Despite the promising results related to intuitive eating, few studies have attempted to explain the processes encouraging this adaptive eating behaviour. The focus of the present study was on exploring mechanisms of change in intuitive eating and weight in acceptance and commitment therapy (ACT) interventions. Mediation provides important information regarding the treatment processes and theoretical models related to specific treatment approaches. The study investigates whether psychological flexibility, mindfulness skills and sense of coherence mediated the interventions’ effect on intuitive eating and weight.

Design

Secondary analysis of a randomized control trial. Mediation analysis compared two ACT interventions – face-to-face (in a group) and mobile (individually) – with a control group using a latent difference score model.

Settings

Data were collected in three Finnish towns.

Subjects

The participants were overweight or obese (n 219), reporting symptoms of perceived stress.

Results

The effect of the interventions on participants’ (i) BMI, (ii) intuitive eating and its subscales, (iii) eating for physical rather than emotional reasons and (iv) reliance on internal hunger and satiety cues was mediated by changes in weight-related psychological flexibility in both ACT groups.

Conclusions

These findings suggest that ACT interventions aiming for lifestyle changes mediate the intervention effects through the enhanced ability to continue with valued activities even when confronted with negative emotions and thoughts related to weight.
A dual-band crossover using cross-shaped microstrip line for small and large band ratios
Authors: Satya Krishna Idury , Barik Rusan Kumar , Karthikeyan S. S.
Published: April 2017

A novel design of planar dual-band microstrip crossover operating at small and large frequency ratios is presented. These features of the proposed dual-band crossover are achieved by a cross-shaped transmission line. To obtain the dual-band characteristics, the required closed form design formulas are computed using the ABCD matrix method. Based on the design formulas, the realizable small and large band ratios are calculated as 1.65–2.14 and 4.1–8.76, respectively. To validate the computed band ratios, three examples of dual-band crossovers are presented. Finally, two prototypes of dual-band crossover working at smaller and larger frequency ratios are fabricated and tested. The fabricated dual-band crossovers exhibit good return loss and isolation of over 20 dB with minimal insertion loss.
Direct observation of mono-layer, bi-layer, and tri-layer charge density waves in 1T-TaS2 by transmission electron microscopy without a substrate
Authors: Sakabe Daiki , Liu Zheng , Suenaga Kazutomo , Nakatsugawa Keiji , Tanda Satoshi
Published: April 2017

Charge-density-waves, which occur mainly in low-dimensional systems, have a macroscopic wave function similar to superfluids and superconductors. Kosterlitz–Thouless transition is observed in superfluids and superconductors, but the presence of Kosterlitz–Thouless transition in ultra-thin charge-density-waves systems has been an open problem. We report the direct real-space observation of charge-density-waves with new order states in mono-layer, bi-layer, and tri-layer 1T-TaS2 crystals using a low voltage scanning-transmission-electron-microscopy without a substrate. This method is ideal to observe local atomic structures and possible defects. We clearly observed that the mono-layer crystal has a new triclinic stripe charge-density-waves order without satisfying the triple q condition q1 + q2 + q3 = 0. A strong electron-phonon interaction gives rise to new crevasse (line) type defects instead of disclination (point) type defects due to the Kosterlitz–Thouless transition. These results reaffirm the importance of the electron-phonon interaction in mono-layer nanophysics.
Inference of the infection status of individuals using longitudinal testing data from cryptic populations: Towards a probabilistic approach to diagnosis
Authors: Buzdugan Svetlana N. , Vergne Timothée , Grosbois Vladimir , Delahay Richard J. , Drewe Julian A.
Published: April 2017

Effective control of many diseases requires the accurate detection of infected individuals. Confidently ascertaining whether an individual is infected can be challenging when diagnostic tests are imperfect and when some individuals go for long periods of time without being observed or sampled. Here, we use a multi-event capture-recapture approach to model imperfect observations of true epidemiological states. We describe a method for interpreting potentially disparate results from individuals sampled multiple times over an extended period, using empirical data from a wild badger population naturally infected with Mycobacterium bovis as an example. We examine the effect of sex, capture history and current and historical diagnostic test results on the probability of being truly infected, given any combination of diagnostic test results. In doing so, we move diagnosis away from the traditional binary classification of apparently infected versus uninfected to a probability-based interpretation which is updated each time an individual is re-sampled. Our findings identified temporal variation in infection status and suggest that capture probability is influenced by year, season and infection status. This novel approach to combining ecological and epidemiological data may aid disease management decision-making by providing a framework for the integration of multiple diagnostic test data with other information.
The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site
Authors: Nøhr Anne Cathrine , Jespers Willem , Shehata Mohamed A. , Floryan Leonard , Isberg Vignir , Andersen Kirsten Bayer , Åqvist Johan , Gutiérrez-de-Terán Hugo , Bräuner-Osborne Hans , Gloriam David E.
Published: April 2017

GPR139 is an orphan G protein-coupled receptor expressed in the brain, in particular in the habenula, hypothalamus and striatum. It has therefore been suggested that GPR139 is a possible target for metabolic disorders and Parkinson’s disease. Several surrogate agonist series have been published for GPR139. Two series published by Shi et al. and Dvorak et al. included agonists 1a and 7c respectively, with potencies in the ten-nanomolar range. Furthermore, Isberg et al. and Liu et al. have previously shown that tryptophan (Trp) and phenylalanine (Phe) can activate GPR139 in the hundred-micromolar range. In this study, we produced a mutagenesis-guided model of the GPR139 binding site to form a foundation for future structure-based ligand optimization. Receptor mutants studied in a Ca2+ assay demonstrated that residues F1093×33, H1875×43, W2416×48 and N2717×38, but not E1083×32, are highly important for the activation of GPR139 as predicted by the receptor model. The initial ligand-receptor complex was optimized through free energy perturbation simulations, generating a refined GPR139 model in agreement with experimental data. In summary, the GPR139 reference surrogate agonists 1a and 7c, and the endogenous amino acids l-Trp and l-Phe share a common binding site, as demonstrated by mutagenesis, ligand docking and free energy calculations.
An Amidase_3 domain-containing N-acetylmuramyl-L-alanine amidase is required for mycobacterial cell division
Authors: Senzani Sibusiso , Li Dong , Bhaskar Ashima , Ealand Christopher , Chang James , Rimal Binayak , Liu Chengyin , Joon Kim Sung , Dhar Neeraj , Kana Bavesh
Published: April 2017

Mycobacteria possess a multi-layered cell wall that requires extensive remodelling during cell division. We investigated the role of an amidase_3 domain-containing N-acetylmuramyl-L-alanine amidase, a peptidoglycan remodelling enzyme implicated in cell division. We demonstrated that deletion of MSMEG_6281 (Ami1) in Mycobacterium smegmatis resulted in the formation of cellular chains, illustrative of cells that were unable to complete division. Suprisingly, viability in the Δami1 mutant was maintained through atypical lateral branching, the products of which proceeded to form viable daughter cells. We showed that these lateral buds resulted from mislocalization of DivIVA, a major determinant in facilitating polar elongation in mycobacterial cells. Failure of Δami1 mutant cells to separate also led to dysregulation of FtsZ ring bundling. Loss of Ami1 resulted in defects in septal peptidoglycan turnover with release of excess cell wall material from the septum or newly born cell poles. We noted signficant accumulation of 3-3 crosslinked muropeptides in the Δami1 mutant. We further demonstrated that deletion of ami1 leads to increased cell wall permeability and enhanced susceptiblity to cell wall targeting antibiotics. Collectively, these data provide novel insight on cell division in actinobacteria and highlights a new class of potential drug targets for mycobacterial diseases.
Work disability before and after a major cardiovascular event: a ten-year study using nationwide medical and insurance registers
Authors: Virtanen Marianna , Ervasti Jenni , Mittendorfer-Rutz Ellenor , Lallukka Tea , Kjeldgård Linnea , Friberg Emilie , Kivimäki Mika , Lundström Erik , Alexanderson Kristina
Published: April 2017

We examined the trajectories of work disability before and after IHD and stroke events. New IHD (n = 13521) and stroke (n = 7162) cases in 2006–2008 were retrieved from nationwide Swedish hospital records and their annual work disability days five years before and after the date of diagnosis were retrieved from a nationwide disability register. There was no pre-event differences in disability days between the IHD and stroke cases and five years prior to the event, they were close to those observed in the general population. In the first post-event year, the adjusted mean days increased to 83.9 (95% CI 80.6–86.5) in IHD; to 179.5 (95% CI 172.4–186.8) in stroke, a six-fold increase in IHD and 14-fold in stroke. Work disability leveled off among the IHD cases but not among those who had stroke. The highest disability levels for the fifth post-event year after a stroke event was associated with pre-existing diabetes (146.9), mental disorder (141.2), non-employment (137.0), and immigrant status (117.9). In a working-age population, the increase in work disability after a cardiovascular event decreases close ﻿﻿to the pre-event level in IHD but remains particularly high after stroke; among patients with comorbid depression or diabetes, immigrants, and those not in employment.
The RNA-binding protein MARF1 promotes cortical neurogenesis through its RNase activity domain
Authors: Kanemitsu Yoshitaka , Fujitani Masashi , Fujita Yuki , Zhang Suxiang , Su You-Qiang , Kawahara Yukio , Yamashita Toshihide
Published: April 2017

Cortical neurogenesis is a fundamental process of brain development that is spatiotemporally regulated by both intrinsic and extrinsic cues. Although recent evidence has highlighted the significance of transcription factors in cortical neurogenesis, little is known regarding the role of RNA-binding proteins (RBPs) in the post-transcriptional regulation of cortical neurogenesis. Here, we report that meiosis arrest female 1 (MARF1) is an RBP that is expressed during neuronal differentiation. Cortical neurons expressed the somatic form of MARF1 (sMARF1) but not the oocyte form (oMARF1). sMARF1 was enriched in embryonic brains, and its expression level decreased as brain development progressed. Overexpression of sMARF1 in E12.5 neuronal progenitor cells promoted neuronal differentiation, whereas sMARF1 knockdown decreased neuronal progenitor differentiation in vitro. We also examined the function of sMARF1 in vivo using an in utero electroporation technique. Overexpression of sMARF1 increased neuronal differentiation, whereas knockdown of sMARF1 inhibited differentiation in vivo. Moreover, using an RNase domain deletion mutant of sMARF1, we showed that the RNase domain is required for the effects of sMARF1 on cortical neurogenesis in vitro. Our results further elucidate the mechanisms of post-transcriptional regulation of cortical neurogenesis by RBPs.
Dysregulation of Blimp1 transcriptional repressor unleashes p130Cas/ErbB2 breast cancer invasion
Authors: Sciortino Marianna , Camacho-Leal Maria del Pilar , Orso Francesca , Grassi Elena , Costamagna Andrea , Provero Paolo , Tam Wayne , Turco Emilia , Defilippi Paola , Taverna Daniela , Cabodi Sara
Published: April 2017

ErbB2 overexpression is detected in approximately 20% of breast cancers and is correlated with poor survival. It was previously shown that the adaptor protein p130Cas/BCAR1 is a crucial mediator of ErbB2 transformation and that its overexpression confers invasive properties to ErbB2-positive human mammary epithelial cells. We herein prove, for the first time, that the transcriptional repressor Blimp1 is a novel mediator of p130Cas/ErbB2-mediated invasiveness. Indeed, high Blimp1 expression levels are detected in invasive p130Cas/ErbB2 cells and correlate with metastatic status in human breast cancer patients. The present study, by using 2D and 3D breast cancer models, shows that the increased Blimp1 expression depends on both MAPK activation and miR-23b downmodulation. Moreover, we demonstrate that Blimp1 triggers cell invasion and metastasis formation via its effects on focal adhesion and survival signaling. These findings unravel the previously unidentified role that transcriptional repressor Blimp1 plays in the control of breast cancer invasiveness.
Assessment of metabolic phenotypic variability in children’s urine using 1H NMR spectroscopy
Authors: Maitre Léa , Lau Chung-Ho E. , Vizcaino Esther , Robinson Oliver , Casas Maribel , Siskos Alexandros P. , Want Elizabeth J. , Athersuch Toby , Slama Remy , Vrijheid Martine , Keun Hector C. , Coen Muireann
Published: April 2017

The application of metabolic phenotyping in clinical and epidemiological studies is limited by a poor understanding of inter-individual, intra-individual and temporal variability in metabolic phenotypes. Using 1H NMR spectroscopy we characterised short-term variability in urinary metabolites measured from 20 children aged 8–9 years old. Daily spot morning, night-time and pooled (50:50 morning and night-time) urine samples across six days (18 samples per child) were analysed, and 44 metabolites quantified. Intraclass correlation coefficients (ICC) and mixed effect models were applied to assess the reproducibility and biological variance of metabolic phenotypes. Excellent analytical reproducibility and precision was demonstrated for the 1H NMR spectroscopic platform (median CV 7.2%). Pooled samples captured the best inter-individual variability with an ICC of 0.40 (median). Trimethylamine, N-acetyl neuraminic acid, 3-hydroxyisobutyrate, 3-hydroxybutyrate/3-aminoisobutyrate, tyrosine, valine and 3-hydroxyisovalerate exhibited the highest stability with over 50% of variance specific to the child. The pooled sample was shown to capture the most inter-individual variance in the metabolic phenotype, which is of importance for molecular epidemiology study design. A substantial proportion of the variation in the urinary metabolome of children is specific to the individual, underlining the potential of such data to inform clinical and exposome studies conducted early in life.
Carbon nanotube/metal-sulfide composite flexible electrodes for high-performance quantum dot-sensitized solar cells and supercapacitors
Authors: Muralee Gopi Chandu V. V. , Ravi Seenu , Rao S. Srinivasa , Eswar Reddy Araveeti , Kim Hee-Je
Published: April 2017

Carbon nanotubes (CNT) and metal sulfides have attracted considerable attention owing to their outstanding properties and multiple application areas, such as electrochemical energy conversion and energy storage. Here we describes a cost-effective and facile solution approach to the preparation of metal sulfides (PbS, CuS, CoS, and NiS) grown directly on CNTs, such as CNT/PbS, CNT/CuS, CNT/CoS, and CNT/NiS flexible electrodes for quantum dot-sensitized solar cells (QDSSCs) and supercapacitors (SCs). X-ray photoelectron spectroscopy, X-ray diffraction, and transmission electron microscopy confirmed that the CNT network was covered with high-purity metal sulfide compounds. QDSSCs equipped with the CNT/NiS counter electrode (CE) showed an impressive energy conversion efficiency (η) of 6.41% and remarkable stability. Interestingly, the assembled symmetric CNT/NiS-based polysulfide SC device exhibited a maximal energy density of 35.39 W h kg−1 and superior cycling durability with 98.39% retention after 1,000 cycles compared to the other CNT/metal-sulfides. The elevated performance of the composites was attributed mainly to the good conductivity, high surface area with mesoporous structures and stability of the CNTs and the high electrocatalytic activity of the metal sulfides. Overall, the designed composite CNT/metal-sulfide electrodes offer an important guideline for the development of next level energy conversion and energy storage devices.
Identification and characterization of miRNAs in two closely related C4 and C3 species of Cleome by high-throughput sequencing
Authors: Gao Shuangcheng , Zhao Wei , Li Xiang , You Qingbo , Shen Xinjie , Guo Wei , Wang Shihua , Shi Guoan , Liu Zheng , Jiao Yongqing
Published: April 2017

Cleome gynandra and Cleome hassleriana, which are C4 and C3 plants, respectively, are two species of Cleome. The close genetic relationship between C. gynandra and C. hassleriana provides advantages for discovering the differences in leaf development and physiological processes between C3 and C4 plants. MicroRNAs (miRNAs) are a class of important regulators of various biological processes. In this study, we investigate the differences in the characteristics of miRNAs between C. gynandra and C. hassleriana using high-throughput sequencing technology. In total, 94 and 102 known miRNAs were identified in C. gynandra and C. hassleriana, respectively, of which 3 were specific for C. gynandra and 10 were specific for C. hassleriana. Ninety-one common miRNAs were identified in both species. In addition, 4 novel miRNAs were detected, including three in C. gynandra and three in C. hassleriana. Of these miRNAs, 67 were significantly differentially expressed between these two species and were involved in extensive biological processes, such as glycol-metabolism and photosynthesis. Our study not only provided resources for C. gynandra and C. hassleriana research but also provided useful clues for the understanding of the roles of miRNAs in the alterations of biological processes in leaf tissues during the evolution of the C4 pathway.
Biocompatible supramolecular dendrimers bearing a gadolinium-substituted polyanionic core for MRI contrast agents
Authors: Zhang Simin , Zheng Yanmei , Fu Ding-Yi , Li Wen , Wu Yuqing , Li Bao , Wu Lixin
Published: April 2017

Two hybrid supramolecular complexes comprising magnetic core and dendritic periphery were prepared, which exhibited uniform size, definite molecular weight and chemical composition, and were applicable as enhanced contrast agents.
Bipolar hosts and non-doped deep-blue emitters (CIEy= 0.04) based on phenylcarbazole and 2-(2-phenyl-2H-1,2,4-triazol-3-yl)pyridine groups
Authors: Xu Huixia , Sun Peng , Wang Kexiang , Li Jie , Wang Fang , Miao Yanqin , Wang Hua , Xu Bingshe , Wong Wai-Yeung
Published: April 2017

Four bipolar materials using 1,2,4-triazol derivative as an acceptor and carbazole as a donor were synthesized. They can be used not only as emitters to fabricate deep-blue OLEDs, but also as hosts to construct PhOLEDs.
Interactions of Hg(ii) with oligonucleotides having thymine–thymine mispairs. Optimization of an impedimetric Hg(ii) sensor
Authors: Kamal Ajar , She Zhe , Sharma Renu , Kraatz Heinz-Bernhard
Published: April 2017

The present work describes the effect of the number of thymine–thymine mispairs in single strand DNA probes on Hg(ii) interactions and further to develop a highly sensitive DNA based impedimetric sensor for Hg(ii) detection.
Pulsed valve matrix-assisted ionization
Authors: Banstola Bijay , Murray Kermit. K.
Published: April 2017

We have developed a new ionization approach for matrix-assisted ionization with high temporal resolution using an electrically actuated pulsed valve.
Reversible conversion between a pleated oligo-tetrathiafulvalene radical foldamer and folded donor–acceptor [3]pseudorotaxane under redox conditions
Authors: Zhan Tian-Guang , Wu Lin , Zhao Zhixiong , Zhou Zhi-Bei , Yun Meng-Yan , Wei Jie , Zheng Si-Tai , Yin Huan-Huan , Zhang Kang-Da
Published: April 2017

The reversible transformation behaviors between a pleated radical foldamer and folded donor–accepter [3]pseudorotaxane can be achieved under alternative redox conditions.
Insights into the thermoelectric properties of SnSe from ab initio calculations
Authors: González-Romero Robert L. , Antonelli Alex , Meléndez Juan J.
Published: April 2017

A good description of the thermoelectric coefficient is achieved using a temperature-dependent relaxation time and a detailed analysis of the phonon spectrum.
Electronic structure and conformational conversion of calix[4]arene complexes with alkali metal ions
Authors: Inokuchi Yoshiya , Hirai Kenta , Ebata Takayuki
Published: April 2017

The UV spectra of M+·(calix[4]arene) complexes under cold gas-phase conditions suggest an interaction between two of the four benzene rings in the M = Na and K complexes.
Doping of RE ions in the 2D ZnO layered system to achieve low-dimensional upconverted persistent luminescence based on asymmetric doping in ZnO systems
Authors: Huang Bolong
Published: April 2017

The Smith-charts feature a range of 15 lanthanide dopant ions in ZnO for modulating the output emission luminescence properties (Ln2+: left; Ln3+: right).
Investigation on the site occupation of rare-earth ions in CaIn2O4 with the fluorescence probe of Eu3+
Authors: Chi Fengfeng , Wei Xiantao , Qin Yanguang , Li Fei , Chen Yonghu , Duan Changkui , Yin Min
Published: April 2017

Five different luminescent centers were disclosed in Eu3+ doped CaIn2O4 phosphors.
A recyclable AgI/OAc− catalytic system for the efficient synthesis of α-alkylidene cyclic carbonates: carbon dioxide conversion at atmospheric pressure
Authors: Yuan Ye , Xie Yu , Zeng Cheng , Song Dandan , Chaemchuen Somboon , Chen Cheng , Verpoort Francis
Published: April 2017

The cyclization of CO2 and propargylic alcohols were catalyzed by a green and recyclable (20 cycles) AgI/OAc− system under atmospheric pressure.
Conversion of thiols into sulfonyl halogenides under aerobic and metal-free conditions
Authors: Jereb Marjan , Hribernik Luka
Published: April 2017

Highly efficient, aerobic and metal-free conversion of thiols into sulfonyl halogenides was developed.
Thermo conductive carbon nanotube-framed membranes for skin heat signal-responsive transdermal drug delivery
Authors: Kang Ji-Hye , Kim Han-Sem , Shin Ueon Sang
Published: April 2017

Smart carbon nanotube (CNT)-framed (SCNF) membranes were prepared by self-assembly of highly thermo conductive CNT molecules hybridized with chitosan (Chit) in a core–shell structure and then by chemical integration of a temperature-responsive copolymer, poly(NIPAAm-co-BVIm) (or pNIBIm), as an additional outer shell.
Anthraquinone-bridged diruthenium(ii) complexes inhibit migration and invasion of human hepatocarcinoma MHCC97-H cells
Authors: Wang Jin-Quan , Kou Jun-Feng , Zhao Zi-Zhuo , Qiu Kang-Qiang , Chao Hui
Published: April 2017

Four diruthenium(ii) complexes exhibited anti-metastatic properties on MHCC97-H cells, which involved in the inhibition of migration and invasion, negative remodulation of the cytoskeleton, blocking cell cycles and regulation of relative signal pathways.
Pentadecaphenylenes: synthesis, self-assembly and complexation with fullerene C60
Authors: Rahman M. Jalilur , Shimizu Hideyuki , Hasegawa Masashi , Iyoda Masahiko
Published: April 2017

Macrocyclic pentadecaphenylene incorporates fullerene C60 in its cavity to afford fibrous 2 : 1 and 1 : 1 sandwich complexes.
An extended application of β-Ga2O3 single crystals to the laser field: Cr4+:β-Ga2O3 utilized as a new promising saturable absorber
Authors: Mu Wenxiang , Yin Yanru , Jia Zhitai , Wang Lijuan , Sun Jie , Wang Mengxia , Tang Cheng , Hu Qiangqiang , Gao Zeliang , Zhang Jian , Lin Na , Veronesi Stefano , Wang Zhengping , Zhao Xian , Tao Xutang
Published: April 2017

A Cr4+-doped β-Ga2O3 crystal has been grown successfully and demonstrated as a saturable absorber for the first time.
Tuning the branches and composition of PtCu nanodendrites through underpotential deposition of Cu towards advanced electrocatalytic activity
Authors: Guo Lin , Huang Lin-Bo , Jiang Wen-Jie , Wei Zi-Dong , Wan Li-Jun , Hu Jin-Song
Published: April 2017

PtCu nanodendrites with tunable sizes, branches, and composition are rapidly and cost-effectively prepared for efficient oxygen reduction and methanol oxidation.
Solvent-free and photocurable polyimide inks for 3D printing
Authors: Guo Yuxiong , Ji Zhongying , Zhang Yun , Wang Xiaolong , Zhou Feng
Published: April 2017

Solvent-free photosensitive high-performance polyimide inks were developed for DLP 3D printing to build architectures with excellent thermal resistance and mechanical performance.
Self-healing strain sensors based on nanostructured supramolecular conductive elastomers
Authors: Liu Xuehui , Lu Canhui , Wu Xiaodong , Zhang Xinxing
Published: April 2017

Self-healing sensors with strong mechanical properties, high sensitivity to strains, and excellent mechanical/electrical self-healing ability.
New cyclopentadithiophene (CDT) linked porphyrin donors with different end-capping acceptors for efficient small molecule organic solar cells
Authors: Arrechea Susana , Aljarilla Ana , de la Cruz Pilar , Singh Manish Kumar , Sharma Ganesh D. , Langa Fernando
Published: April 2017

Using cyclopentadithiophene as bridge in A–D–A porphyrin-based small molecules, and PC71BM as acceptor in BHJ solar cells PCE of 7.93%, is achieved after SVA.
High efficiency solid-state dye-sensitized solar cells using a cobalt(ii/iii) redox mediator
Authors: Zhang Xiao Li , Huang Wenchao , Gu Anna , Xiang Wanchun , Huang Fuzhi , Guo Zheng Xiao , Cheng Yi-Bing , Spiccia Leone
Published: April 2017

Leveraging macro-porosity and meso-porosity, TNA dramatically tackled the mass transport issue of bulky cobalt(ii/iii) complexes in a solid-state gel electrolyte leading to reliable high photovoltaic performances during a 700-hour stability testing.
Does Body Mass Index Interfere in the Formation of Speech Formants?
Authors: Takaki Patricia , Vieira Marilena , Said Angelica , Bommarito Silvana
Published: April 2017

Introduction Studies in the fields of voice and speech have increasingly focused on the vocal tract and the importance of its structural integrity, and changes in the anatomy and configuration of the vocal tract determine the variations in phonatory and acoustic measurements, especially in the formation of the formants (Fs). Recent studies have revealed the functional consequences arising from being overweight and having an accumulation of fat in the pharyngeal region, including obstructive sleep apnea syndrome (OSAS) and impacts on the voice.

Objectives To assess the relationship between body mass index (BMI) and analysis of the speech.

Methods This study was approved by the Ethics Committee of the Universidade Federal de São Paulo (no. 288,430). The cohort consisted of 124 individuals aged between 18 and 45 with full permanent dentition and selected randomly. The participants underwent a brief medical history taking, BMI assessments and recording emissions of the sustained vowels /a/, /ε/, /i/, and /u/ by acoustic program PRAAT (v. 5.3.85, Boersma and Weenink, Amsterdam, Netherlands). Recordings were taken using a unidirectional microphone headset (model Karsect HT-9, Guangdong, China), with a condenser connected to an external sound card (USB-SA 2.0, model Andrea, PureAudio™, Pleasant Grove, UT, USA), to reduce noise.

Results There was a significant correlation between BMI and formant 3 (F3) vowel /a/; however, there was a low degree of correlation intensity.

Conclusions We did not observe a correlation between the BMI and the speech formants, but we believe there is a trend in this correlation that leads to changes in speech patterns with increases in BMI.
Virtual Surgical Planning for the Management of Severe Atrophic Mandible Fractures
Authors: Castro-Núñez Jaime , Shelton Jared M. , Snyder Susan , Sickels JosephVan
Published: April 2017

Severely atrophic mandible fractures are frequently a challenge to treat. Virtual surgical planning (VSP) uses three-dimensional computed tomographic (CT) scans that can be translated into stereolithographic models to fabricate surgical templates, facilitating intraoperative procedures. The purpose of this article is to describe the reconstruction of two cases of severe atrophic mandible fracture using VSP. Two elderly edentulous/partially dentate patients who presented with fractures of their mandibles and who underwent reconstruction using VSP were included. Both had Class III atrophy at the region of the fracture. While both fractures were complex, the mechanism of injury differed with one being a tractor accident and the other being a pathologic fracture. Both patients presented with critical medical conditions. CT scans were obtained on both. The displaced segments were aligned virtually using mirror images and the midline of the maxilla. Three-dimensional models were fabricated to allow preoperative contouring of 2.5-mm reconstruction plates. Patients were operated under general anesthesia and fractures reduced and stabilized with 2.5-mm reconstruction plates placed at the lateral border of the mandible. Average treatment time for both patients was a little over 2 hours. There was good reduction with both. VSP is a valuable tool to assess and reduce complex fractures with less surgical time and predictable results.
Irregular-regular mode oscillations inside plasma bubble and its fractal analysis in glow discharge magnetized plasma
Authors: Megalingam Mariammal , Hari Prakash N. , Solomon Infant , Sarma Arun , Sarma Bornali
Published: April 2017

Experimental evidence of different kinds of oscillations in floating potential fluctuations of glow discharge magnetized plasma is being reported. A spherical gridded cage is inserted into the ambient plasma volume for creating plasma bubbles. Plasma is produced between a spherical mesh grid and chamber. The spherical mesh grid of 80% optical transparency is connected to the positive terminal of power supply and considered as anode. Two Langmuir probes are kept in the ambient plasma to measure the floating potential fluctuations in different positions within the system, viz., inside and outside the spherical mesh grid. At certain conditions of discharge voltage (Vd) and magnetic field, irregular to regular mode appears, and it shows chronological changes with respect to magnetic field. Further various nonlinear analyses such as Recurrence Plot, Hurst exponent, and Lyapunov exponent have been carried out to investigate the dynamics of oscillation at a range of discharge voltages and external magnetic fields. Determinism, entropy, and Lmax are important measures of Recurrence Quantification Analysis which indicate an irregular to regular transition in the dynamics of the fluctuations. Furthermore, behavior of the plasma oscillation is characterized by the technique called multifractal detrended fluctuation analysis to explore the nature of the fluctuations. It reveals that it has a multifractal nature and behaves as a long range correlated process.
Magnetic cooling for microkelvin nanoelectronics on a cryofree platform
Authors: Palma M. , Maradan D. , Casparis L. , Liu T.-M. , Froning F. N. M. , Zumbühl D. M.
Published: April 2017

We present a parallel network of 16 demagnetization refrigerators mounted on a cryofree dilution refrigerator aimed to cool nanoelectronic devices to sub-millikelvin temperatures. To measure the refrigerator temperature, the thermal motion of electrons in a Ag wire—thermalized by a spot-weld to one of the Cu nuclear refrigerators—is inductively picked-up by a superconducting gradiometer and amplified by a SQUID mounted at 4 K. The noise thermometer as well as other thermometers are used to characterize the performance of the system, finding magnetic field independent heat-leaks of a few nW/mol, cold times of several days below 1 mK, and a lowest temperature of 150 μK of one of the nuclear stages in a final field of 80 mT, close to the intrinsic SQUID noise of about 100 μK. A simple thermal model of the system capturing the nuclear refrigerator, heat leaks, and thermal and Korringa links describes the main features very well, including rather high refrigerator efficiencies typically above 80%.
Implicit large eddy simulation of acoustic loading in supersonic turbulent boundary layers
Authors: Ritos Konstantinos , Kokkinakis Ioannis W. , Drikakis Dimitris , Spottswood S. Michael
Published: April 2017

This paper investigates the accuracy of implicit large eddy simulation in the prediction of acoustic phenomena associated with pressure fluctuations within a supersonic turbulent boundary layer. We assess the accuracy of implicit large eddy simulation against direct numerical simulation and experiments for attached turbulent supersonic flow with zero-pressure gradient, and further analyze and discuss the effects of turbulent boundary layer pressure fluctuations on acoustic loading both at the high and low frequency regimes. The results of high-order variants of the simulations show good agreement with theoretical models, experiments, as well as previously published direct numerical simulations.