bluuebunny/crossref_metadata_2025 huggingface dataset:
Intertumor heterogeneity of non‐small‐cell lung carcinomas revealed by multiplexed mutation profiling and integrative genomics
Authors: Tan Daniel S.W. , Camilleri‐Broët Sophie , Tan Eng Huat , Alifano Marco , Lim Wan‐Teck , Bobbio Antonio , Zhang Shenli , Ng Quan‐Sing , Ang Mei‐Kim , Iyer N. Gopalakrishna , Takano Angela , Lim Kiat Hon , Régnard Jean‐François , Tan Patrick , Broët Philippe
Published: January 2014

Non‐small‐cell lung cancer (NSCLC) is a heterogeneous disease, with a burden of genomic alterations exceeding most other tumors. The goal of our study was to evaluate the frequencies of co‐occurring mutations and copy‐number aberrations (CNAs) within the same tumor and to evaluate their potential clinical impact. Mass‐spectrometry based mutation profiling using a customized lung cancer panel evaluating 214 mutations across 26 key NSCLC genes was performed on 230 nonsquamous NSCLC and integrated with genome‐wide CNAs and clinical variables. Among the 138 cases having at least one mutation, one‐third (41, 29.7%) showed two or more mutations, either in the same gene (double mutation) or in different genes (co‐mutations). In epidermal growth factor receptor (EGFR) mutant cancers, there was a double mutation in 18% and co‐mutations in the following genes: TP53 (10%), PIK3CA (8%), STK11 (6%) and MET (4%). Significant relationships were detected between EGFR mutation and 1p, 7p copy gains (harboring the EGFR gene) as well as 13q copy loss. KRAS mutation was significantly related with 1q gain and 3q loss. For Stage I, tumors harboring at least one mutation or PIK3CA mutation were significantly correlated with poor prognosis (p‐value = 0.02). When combining CNAs and mutational status, patients having both KRAS mutation and the highest related CNA (3q22.3 copy loss) showed a significant poorer prognosis (p‐value = 0.03). Our study highlights the clinical relevance of studying tumor complexity by integrative genomic analysis and the need for developing assays that broadly screen for both “actionable” mutations and copy‐number alterations to improve precision of stratified treatment approaches.
New accurate benchmark energies for large water clusters: DFT is better than expected
Authors: Anacker Tony , Friedrich Joachim
Published: January 2014

In this work, we use MP2 and coupled‐cluster with single, double, and perturbative triple excitations [CCSD(T)] as well as their corresponding explicitly correlated (F12) counterparts to compute the interaction energies of water icosamers. The incremental scheme is used to compute benchmark energies at the CCSD(T)/CBS(45) and CCSD(T)(F12*)/cc‐pVQZ‐F12 level of theory. The four structures, dodecahedron, edge sharing, face sharing, and fused cubes, are part of the WATER27 test set and therefore, highly accurate interaction energies are required. All methods applied in this work lead to new benchmark energies for these four systems. To obtain these values, we carefully analyze the convergence of the interaction energies with respect to the basis set. Furthermore, we investigate the influence of the basis set superposition error and the core‐valence correlation. The interaction energies are: dodecahedron −198.6 kcal/mol, edge sharing −209.7 kcal/mol, face sharing −208.0 kcal/mol, and fused cubes −208.0 kcal/mol. For water clusters, we recommend to use the PW6B95 density functional of Truhlar in combination with Grimme's dispersion correction (D3), as the mean absolute error is 0.9 and the root mean‐squared deviation is only 1.4 kcal/mol. © 2014 Wiley Periodicals, Inc.
Determination of allergenic hydroperoxides in essential oils using gas chromatography with electron ionization mass spectrometry
Authors: Rudbäck Johanna , Ramzy Ahmed , Karlberg Ann‐Therese , Nilsson Ulrika
Published: January 2014

Fragrance monoterpenes are widely used commercially due to their pleasant scent. In previous studies, we have shown that air‐exposed monoterpenes form hydroperoxides that are strong skin sensitizers. Methods for detection and quantification of the hydroperoxides in essential oils and scented products are thus desirable. Due to thermolability and low UV absorbance, this is a complicated task. We have recently developed a sensitive LC–ESI‐MS method, but with limited structural information and separation efficiency for positional isomers and stereoisomers. In the present study, we investigated derivatization with a trimethyl silyl reagent and subsequent GC with electron ionization MS for the determination of monoterpene hydroperoxides. All investigated monoterpene hydroperoxides could be chromatographed as thermostable trimethyl silyl derivatives and yielded the fragment m/z 89 ([OSi(CH3)3]+) at a higher extent compared to corresponding alcohols. Limonene‐2‐hydroperoxide and four other hydroperoxide isomers of limonene were separated and detected in sweet orange oil autoxidized for two months. The concentration of limonene‐2‐hydroperoxide isomers was found to be 19 μg/mg in total. Also isomers of linalyl acetate hydroperoxide and linalool hydroperoxide were detected in autoxidized petitgrain oil (two months). The presented GC–MS method showed concentrations in the same order as previous LC–MS/MS analysis of the same type of oils.
Theoretical analysis of the local orientation effect and the lift‐hyperlayer mode of rodlike particles in field‐flow fractionation
Authors: Alfi Mehrdad , Park Joontaek
Published: January 2014

We investigated theoretically the effects of the cross‐stream migration and the local average orientation of rodlike particles on the shape‐based separation using field‐flow fractionation. The separation behavior was analyzed by comparing the retention ratios of spheres and rods. The retention ratio of a rod was evaluated through the derivation of its cross‐sectional concentration profile by considering the rod migration and the local average orientation. Our study in various flow conditions showed that the rod migration, caused by the hydrodynamic interaction with a wall, can affect the separation behavior as a lift‐hyperlayer mode. We also demonstrated that the local average orientation, which is a function of a local shear rate and a rotational diffusivity, results in the transverse diffusivity that is different from its perpendicular diffusivity. These results suggest that the experimental separation behaviors of rods in field‐flow fractionation may not be fully explained by the current theory based on the normal mode and the steric mode. We also characterized each condition where one of the normal mode, the steric mode of spheres, and the lift‐hyperlayer mode of rods is dominant.
Meroterpenes from an algicolous strain of Penicillium echinulatum
Authors: Li Xiao‐Dong , Miao Feng‐Ping , Liang Xiao‐Rui , Ji Nai‐Yun
Published: January 2014

One new meroterpene, arisugacin K (1), and four known ones, arisugacin J (2), arisugacin G (3), arisugacin C (4), and territrem C (5), were isolated from the culture of Penicillium echinulatum pt‐4, an endophytic fungus isolated from the marine red alga Chondrus ocellatus. The structure and the absolute configuration of 1 were unambiguously elucidated by spectroscopic analyses and quantum chemical calculations, which further resulted in the assignments of absolute configurations for the other arisugacins and territrems. Compound 1 showed inhibitory activity against Escherichia coli with an inhibition diameter 8 mm at 30 µg/disk and 4 exhibited lethality against Artemia salina with an LC50 of 48.6 µg/ml. Copyright © 2014 John Wiley & Sons, Ltd.
Large stabilizing effect of titanium dioxide on photodegradation of PVC/α‐methylstyrene‐acrylonitrile copolymer/impact modifier‐matrix composites
Authors: Zhang Zhen , Wang Shichao , Zhang Jun
Published: January 2014

A large stabilizing effect was obtained via adding titanium dioxide (TiO2) into poly (vinyl chloride)/α‐methylstyrene‐acrylonitrile copolymer/impact modifier blends. A comparison between photodegradation of blends (without TiO2) and composites (with TiO2) was conducted. Results of color difference, surface morphology, and thermogravimetric analysis tests indicated the higher UV resistance of composites than blends. Composites exhibited a almost unchangeable tensile strength and a certain retention rate of elongation at break; while drastic loss in these two properties were observed for blends. Fourier transform infrared and rheological tests also revealed the stabilizing effect exerted by TiO2, and it was found that different systems exhibited different stabilizing mechanisms. POLYM. COMPOS., 35:2365–2375, 2014. © 2014 Society of Plastics Engineers
Influence of the compatibilizing agent on permeability and contact angle of composites based on polylactide
Authors: Olewnik Ewa , Richert Józef
Published: January 2014

The aim of the work was to determine the impact the quality and quantity of nanofillers and the presence of a compatibilizing agent have on the surface‐free energy (SFE) and barrier properties of the polylactide (PLA)‐based nanocomposites. The PLA nanocomposites were prepared by extrusion using a twin‐screw extruder. Two types of nanoclays, Nanofil2 (N) and Montmorillonit K10 (S), were used as nanofillers. Poly(ε‐caprolactone) (K), acting as the compatibilizing agent, was introduced into the PLA‐nanofiller system in order to improve the nanoclay dispersion in the PLA matrix. The SFE was monitored by measurement of contact angle of the composites with water and methylene iodide. The barrier properties were investigated by analyzing of diffusion water vapor and oxygen. It has been established that introduction of nanofillers and a compatibilizing agent into PLA matrix improves barrier properties of new materials. The elongation of diffusion tortuosity path occurred with the increase in nanofiller content. The conducted research indicates that the most significant reduction in permeability was observed in the case of systems containing Nanofil2 and poly(ε‐caprolactone). Based on this observation, it can be deduced that the compatibilizing agent improves the dispersion of Nanofil2 in polymer matrix, and beneficially affects the diffusion tortuosity path. POLYM. COMPOS., 36:17–25, 2015. © 2014 Society of Plastics Engineers
Electrochemical reduction of 3‐phenyl‐1,2‐benzisoxazole 2‐oxide on boron‐doped diamond
Authors: Kociolek Martin , Bennett Jason , Casbohm Jerry
Published: January 2014

The bioreduction of N‐oxide compounds is the basis for the mode of action of a number of biologically active molecules. These compounds are thought to act by forming a reactive oxygen species through an intracellular reduction and subsequent redox cycling process within the organism. With these results in mind, the preliminary investigation into the electrochemical reduction of the benzisoxazole 2‐oxide ring system was undertaken, with the thought that this class of compounds would reduce in a similar fashion to other N‐oxide heterocycles. The electrochemical reduction of 3‐phenyl‐1,2‐benzisoxazole 2‐oxide on boron‐doped diamond was studied using cyclic and square wave voltammetry as well as controlled potential electrolysis and HPLC for qualitative identification of the reaction products. It was found that the reduction proceeded with an initial quasi‐reversible one‐electron reduction followed by the very fast cleavage of either the endocyclic or exocyclic N–O bond. Subsequent electron transfer and protonation resulted in an overall two‐electron reduction and formation of the 2‐hydroxyaryl oxime and benzisoxazole. These results are analogous to those observed in the electrochemical reduction of other heterocyclic N‐oxides albeit the reduction of the benzisoxazole N‐oxides takes place at a more negative potential. However, these encouraging results warrant further investigation into the reduction potential of substituted benzisoxazole N‐oxides as well as to elucidate and characterize the nature of the intermediate species involved. Copyright © 2014 John Wiley & Sons, Ltd.
Expression and functional characterisation of a soluble form of Tomato yellow leaf curl virus coat protein
Authors: Wang Lan‐Lan , Wei Xue‐Mei , Ye Xiao‐Dong , Xu Hong‐Xing , Zhou Xue‐Ping , Liu Shu‐Sheng , Wang Xiao‐Wei
Published: January 2014

BACKGROUND

Tomato yellow leaf curl virus (TYLCV), a member of the genus Begomovirus within the family Geminiviridae, is an important pathogen of tomato in many tropical, subtropical and temperate regions. TYLCV is exclusively transmitted by the whitefly Bemisia tabaci in a circulative manner. The viral coat protein (CP) has been assumed to play important roles in the entry of TYLCV into the insect midgut cells.

RESULTS

Testing the hypothesis that CP plays an important role in TYLCV acquisition by B. tabaci, a soluble form of the CP was expressed and purified. The purified recombinant CP made it possible to examine the function of TYLCV CP without other viral proteins. In an in vivo binding assay, specific binding of TYLCV CP to B. tabaci midguts was detected when purified CP was fed to B. tabaci. In addition, real‐time polymerase chain reaction analysis of virus titre revealed that B. tabaci fed with purified CP had reduced the level of virus in their midgut compared with those fed with bovine serum albumin or maltose‐binding protein. These results suggest that binding of TYLCV CP to the B. tabaci midgut specifically inhibits virus acquisition.

CONCLUSIONS

The findings that TYLCV CP binds to B. tabaci midguts and decreases virus acquisition provide direct evidence that CP mediates the attachment of TYLCV to receptors on the epithelial cells of the B. tabaci midgut. © 2014 Society of Chemical Industry
Detoxification enzymes of Bemisia tabaci B and Q: biochemical characteristics and gene expression profiles
Authors: Guo Litao , Xie Wen , Wang Shaoli , Wu Qingjun , Li Rumei , Yang Nina , Yang Xin , Pan Huipeng , Zhang Youjun
Published: January 2014

BACKGROUND

The sweetpotato whitefly, Bemisia tabaci (Gennadius) (Hemiptera: Aleyrodidae), is one of the most invasive and destructive pests of field crops worldwide. The sibling species B and Q are the two most damaging members of the B. tabaci species complex. That Q is more resistant than B to many insecticides has been well documented. Over the last decade, Q has gradually displaced B and has become the dominant form of B. tabaci in field agricultural systems in most parts of China. To help understand the differences in insecticide resistance, the activities and gene expression profiles of detoxification enzymes in B. tabaci B and Q were investigated.

RESULTS

The activity of P450 towards 7‐ethoxycoumarin was significantly higher (1.46‐fold higher) in Q than in B. The expression of 43 of 65 P450 genes was higher (>1‐fold) in Q than in B, and expression for eight P450 genes was more than 50‐fold greater in Q than in B. The increased expression of selected P450 genes in Q relative to B was confirmed with two other B strains and two other Q strains. On the other hand, carboxylesterase (CarE) activity was significantly lower (0.71‐fold lower) in Q than in B; the Km value of CarE was significantly lower in B than in Q, but the opposite was true for the Vmax value of CarE. Glutathione S‐transferase activity and values of Km and Vmax did not differ between B and Q.

CONCLUSION

Enhanced metabolic detoxification of insecticides by P450s may be an important reason why B. tabaci Q is more resistant than B. tabaci B to insecticides. © 2014 Society of Chemical Industry
Changes in fetal Doppler indices as a marker of failure to reach growth potential at term
Authors: Morales‐Roselló J. , Khalil A. , Morlando M. , Papageorghiou A. , Bhide A. , Thilaganathan B.
Published: January 2014

Objective

To evaluate whether changes in the middle cerebral artery (MCA), umbilical artery (UA) and cerebroplacental ratio (CPR) Doppler indices at term might be used to identify those appropriate‐for‐gestational‐age (AGA) fetuses that are failing to reach their growth potential (FRGP).

Methods

This was a retrospective cohort study of data obtained in a single tertiary referral center over a 10‐year period from 2002 to 2012. The UA pulsatility index (PI), MCA‐PI and CPR were recorded between 37+0 and 41+6 weeks within 14 days before delivery. The Doppler parameters were converted into multiples of the median (MoM), adjusting for gestational age, and their correlation with birth‐weight (BW) centiles was evaluated by means of regression analysis. Doppler indices were also grouped according to BW quartiles and compared using Kruskal–Wallis and Dunn's post‐hoc tests.

Results

The study included 11 576 term fetuses, with 8645 (74.7%) classified as AGA. Within the AGA group, fetuses with lower BW had significantly higher UA‐PI, lower MCA‐PI and lower CPR MoM values. Large‐for‐gestational‐age (LGA) fetuses were considered as the group least likely to be growth‐restricted. The CPR MoM < 5th centile (0.6765 MoM) in these fetuses was used as a threshold for diagnosing FRGP. Using this definition, in the AGA pregnancies the percentage of fetuses with FRGP was 1% in the 75–90th BW centile group, 1.7% in the 50–75th centile group, 2.9% in the 25–50th centile group and 6.7% in the 10–25th centile group.

Conclusion

AGA pregnancies may present with fetal cerebral and placental blood flow redistribution indicative of fetal hypoxemia. Fetal Doppler assessment may be of value in detecting AGA pregnancies that are subject to placental insufficiency, fetal hypoxemia and FRGP. Future studies are needed to evaluate the appropriate threshold for the diagnosis of FRGP and the diagnostic performance of this new approach for the management of growth disorders. Copyright © 2014 ISUOG. Published by John Wiley & Sons Ltd
The Protective Effect of Parity in Hormone Receptor‐Positive, Ki‐67 Expressing Breast Cancer
Authors: Lee Se Kyung , Kim Seok Won , Han Sang‐Ah , Kil Won Ho , Lee Jeong Eon , Nam Seok Jin
Published: January 2014

Background

Epidemiologic studies showed that the experience of pregnancy is associated with a reduced risk of breast cancer. We hypothesized that parity may differentially be associated with the development of invasive breast cancer by each subtype.

Methods

We reviewed the clinical, radiological, and pathological records of women diagnosed with invasive ductal carcinoma of the breast at Samsung Medical Center between 2005 and 2009. Clinicopathologic results were assessed by χ2 and Fisher’s exact tests with a Bonferroni correction for categorical variables, and by the Kruskal–Wallis test for nonparametric continuous variables. A multinomial logistic regression model was used for multivariate analysis.

Results

Among a total of 3,095 patients, 283 (9.14 %) patients were nulliparous. Older age, higher pN, and expression of HER2 were associated with parity. In the analysis between parity and molecular subtypes, parity also had a variable influence on breast cancer subtypes (p = 0.032). Intergroup analysis with multiple comparison showed that luminal B subtype was related to nulliparity compared with HER2‐positive subtypes (p = 0.03).

Conclusions

The effect of parity on the development of breast cancer differed by hormone receptor and HER2 expression. It seems that parity might have a protective effect against hormone receptor‐positive breast cancer, especially cancers expressing HR+ and Ki‐67. Further basic research to define and understand this result is ongoing.
Elaidic Acid Increases Hepatic Lipogenesis by Mediating Sterol Regulatory Element Binding Protein‐1c Activity in HuH‐7 Cells
Authors: Shao Fei , Ford David A.
Published: January 2014

The liver is the major organ responsible for lipid biosynthesis. Sterol regulatory element‐binding proteins (SREBP) are major transcription factors that regulate the expression of genes regulating fatty acid and cholesterol biosynthesis. Here we show that elaidic acid upregulates hepatic de‐novo fatty acid and cholesterol synthesis in HuH‐7 cells. To define the molecular mechanism involved in this unique regulation on hepatic lipogenesis, luciferase reporter gene assays were performed in HEK293 cells to compare the regulation of sterol regulatory element (SRE) that is present in SREBP‐target promoter by elaidic acid and oleic acid. The results show that elaidic acid potently induced SRE‐luciferase activity, whereas oleic acid inhibited this activity. Furthermore, elaidic acid increased SREBP‐1c mRNA, while oleic acid did not alter it. Oleic acid inhibited mature form of SREBP‐1 protein level, while elaidic acid did not show inhibitory effects. In addition, elaidic acid was also found to increase several selected lipogenic genes that are involved in fatty acids and sterol synthesis. These data demonstrate a unique role of elaidic acid, the most abundant trans fatty acid, in modulating hepatic lipogenesis.
Integration of measures to mitigate reactive nitrogen losses to the environment from grazed pastoral dairy systems
Authors: MONAGHAN R. M. , DE KLEIN C. A. M.
Published: January 2014

The need for nitrogen (N) efficiency measures for dairy systems is as great as ever if we are to meet the challenge of increasing global production of animal-based protein while reducing N losses to the environment. The present paper provides an overview of current N efficiency and mitigation options for pastoral dairy farm systems and assesses the impact of integrating a range of these options on reactive N loss to the environment from dairy farms located in five regions of New Zealand with contrasting soil, climate and farm management attributes. Specific options evaluated were: (i) eliminating winter applications of fertilizer N, (ii) optimal reuse of farm dairy effluent, (iii) improving animal performance through better feeding and using cows with higher genetic merit, (iv) lowering dietary N concentration, (v) applying the nitrification inhibitor dicyandiamide (DCD) and (vi) restricting the duration of pasture grazing during autumn and winter. The Overseer®Nutrient Budgeting model was used to estimate N losses from representative farms that were characterized based on information obtained from detailed farmer surveys conducted in 2001 and 2009. The analysis suggests that (i) milk production increases of 7–30% were associated with increased N leaching and nitrous oxide (N2O) emission losses of 3–30 and 0–25%, respectively; and (ii) integrating a range of strategic and tactical management and mitigation options could offset these increased N losses. The modelling analysis also suggested that the restricted autumn and winter grazing strategy resulted in some degree of pollution swapping, with reductions in N leaching loss being associated with increases in N loss via ammonia volatilization and N2O emissions from effluents captured and stored in the confinement systems. Future research efforts need to include farm systems level experimentation to validate and assess the impacts of region-specific dairy systems redesign on productivity, profit, environmental losses, practical feasibility and un-intended consequences.
Partially transverse and partially longitudinal wave in non-uniform electron plasmas
Authors: Saleem Hamid
Published: January 2014

It is pointed out that in the slow time scale perturbations the displacement current is ignored but it does not imply that the electron density fluctuations vanish. The dispersion relation of the low-frequency electromagnetic wave described within the framework of electron magnetohydrodynamics (EMHD) is modified by taking into account the longitudinal effects. This wave can couple with plasma lower hybrid oscillations if ion dynamics is also considered. The low-frequency wave discussed here can have many applications in plasma transport and plasma opening switches.
SPATIAL COMPARISONS OF PRICES AND EXPENDITURE IN A HETEROGENEOUS COUNTRY: METHODOLOGY WITH APPLICATION TO INDIA
Authors: Majumder Amita , Ray Ranjan , Sinha Kompal
Published: January 2014

This study addresses two significant limitations in the literature on cross-country expenditure comparisons: (a) treatment of all countries, large and small, as single entities with no spatial differences inside the countries, and (b) use of Divisia price indices, rather than Rank 3 preference-based “exact price” indices, in the expenditure comparisons. This paper compares alternative preference consistent methods for estimating spatial price differences in a large heterogeneous country, namely India, that are benchmarked against the spatial prices generated by the Laspyeres and Tornqvist price indices. Unlike the use of conventional price indices, the use of demand-systems-based methods allows the incorporation of price-induced substitution effects between items. The paper illustrates the usefulness of the methodology by using the “exact” spatial price indices, in conjunction with the inequality-sensitive welfare measure due to Sen, to rank the Indian states and examine changes in ranking during one of the most significant periods in independent India. The results have methodological and empirical implications that extend far beyond India.
Is the Categorical Imperative the Highest Principle of Both Pure Practical and Theoretical Reason?
Authors: Klemme Heiner F.
Published: January 2014

In her new book, Patricia Kitcher supports Onora O'Neill's view that the categorical imperative is the highest principle of both practical and theoretical reason. I claim that neither O'Neill's original interpretation nor Kitcher's additional evidence in favour of it are convincing. At its core, this misconception of Kant's position consists in the identification of self-referential critique of reason with the concept of autonomy. It will be shown that the ‘common principle’ (Kant) of both practical and theoretical reason is not the categorical imperative, but the reflective power of judgement, as Kant claims in the Critique of the Power of Judgement.
The Quest for Sustainable Livelihoods: Social Development Challenges and Social Policy Responses in Guangzhou, China
Authors: Mok Ka Ho , Lau Maggie
Published: January 2014

China's welfare system has been a typical ‘residual welfare regime’, but the economic reform and market-oriented transformations in recent decades have weakened the original well-balanced ‘residual’ and ‘needs’ pattern. Marketisation of social welfare has intensified social inequality as those who are less competitive in the market-oriented economy have encountered tremendous financial burdens in meeting their welfare needs. In order to rectify the social problems and tensions generated from the process of marketisation of social welfare, the Chinese government has adopted different policy measures to address the pressing welfare demands from the citizens. This article examines how a local government in Guangzhou, capital city of Guangdong province, has responded to the call of the central government in promoting social harmony in the context of growing welfare regionalism emerging in mainland China. More specifically, with reference to a case study of Guangzhou, this article discusses how Guangzhou residents assess their social welfare needs and expectations, and how they evaluate the municipal government's major welfare strategies. It also reflects upon the role of the state in welfare provision and social protection, especially when many social welfare and social services have been marketised in the last few decades in China.
Reason to disbelieve: evaluating the rape claims of women seeking asylum in the UK
Authors: Baillot Helen , Cowan Sharon , Munro Vanessa E.
Published: January 2014

Asylum applicants in the UK must show, to a ‘reasonable degree of likelihood’, a well-founded fear of persecution, on the basis of race, religion, political opinion or membership of a particular social group, in the event of return ‘home’. This requirement presents myriad challenges both to claimants and decision-makers. Based on findings from a three-year national study, funded by the Nuffield Foundation, this paper explores those challenges as they relate to women seeking asylum in the UK whose applications include an allegation of rape. The study explored the extent to which difficulties relating to disclosure and credibility, which are well documented in the context of women's sexual assault allegations in the criminal justice system, might be replicated and compounded for female asylum-seekers whose applications include a claim of rape. Findings suggest that the structural and practical obstacles faced in establishing credibility, and the existence of scepticism about rape claims and asylum-seeking more generally, mean that decision-making can often be experienced as arbitrary, unjust, uninformed or contradictory, making it difficult for women asylum applicants who allege rape to find refuge in the UK.
An interference-free and rapid electrochemical lateral-flow immunoassay for one-step ultrasensitive detection with serum
Authors: Akanda Md. Rajibul , Joung Hyou-Arm , Tamilavan Vellaiappillai , Park Seonhwa , Kim Sinyoung , Hyun Myung Ho , Kim Min-Gon , Yang Haesik
Published: January 2014

We report an interference-free electrochemical lateral-flow immunoassay that enables one-step ultrasensitive detection with serum.
What does the Sr-substituted 2.1 Å resolution crystal structure of photosystem II reveal about the water oxidation mechanism?
Authors: Terrett Richard , Petrie Simon , Pace Ron J. , Stranger Robert
Published: January 2014

The structure of the water oxidising complex in the Sr-substituted X-ray crystal structure of photosystem II and its differences relative to the Ca-containing system, have been rationalized by a density functional study.
Temperature-controlled release by changes in the secondary structure of peptides anchored onto mesoporous silica supports
Authors: de la Torre Cristina , Agostini Alessandro , Mondragón Laura , Orzáez Mar , Sancenón Félix , Martínez-Máñez Ramón , Marcos María D. , Amorós Pedro , Pérez-Payá Enríque
Published: January 2014

Changes in the conformation of a peptide anchored onto the external surface of MCM-41 nanoparticles are used to design temperature-controlled delivery systems.
Rh(iii)-catalyzed synthesis of 1-substituted isoquinolinium salts via a C–H bond activation reaction of ketimines with alkynes
Authors: Senthilkumar Natarajan , Gandeepan Parthasarathy , Jayakumar Jayachandran , Cheng Chien-Hong
Published: January 2014

An efficient synthesis of highly substituted isoquinolinium salts from ketimines and alkynes via a Rh(iii)-catalyzed C–H bond activation and annulation reaction is described.
Fluorescent hydrogels for studying Ca2+-dependent reaction–diffusion processes
Authors: Semenov Sergey N. , Postma Sjoerd G. J. , Vialshin Ilia N. , Huck Wilhelm T. S.
Published: January 2014

Here, we report a convenient experimental platform to study the diffusion of Ca2+in the presence of a Ca2+-binding protein (Calbindin D28k). This work opens up new possibilities to elucidate the physical chemistry of complex Ca2+-dependent reaction–diffusion networks that are abundant in living cells.
A cooperative water effect in proazaphosphatrane-catalysed heterocycle synthesis
Authors: Honey Mark A. , Yamashita Yasuhiro , Kobayashi Shū
Published: January 2014

Water activated isocyanide is deprotonated by the organosuperbase proazaphosphatrane; no deprotonation of water could be observed.
A stimuli-responsive double-stranded digold(i) helicate
Authors: Jobbágy Csaba , Molnár Miklós , Baranyai Péter , Hamza Andrea , Pálinkás Gábor , Deák Andrea
Published: January 2014

Blue (IB), green (IIG), yellow (IIIY) and red (IVR) emitting forms of a stimuli-responsive double-stranded digold(i) [Au2L2]2+helicate were generated.
The 6Hankel asymptotic approximation for the uniform description of rainbows and glories in the angular scattering of state-to-state chemical reactions: derivation, properties and applications
Authors: Xiahou Chengkui , Connor J. N. L.
Published: January 2014

The 6Hankel approximation agrees very closely with a partial wave series calculation for the forward angular scattering.
Non-hydroxyl radical mediated photochemical processes for dye degradation
Authors: Liu Xitong , Song Xiaojie , Zhang Shujuan , Wang Mengshu , Pan Bingcai
Published: January 2014

The UV/diketone processes can degrade dyes faster and more selectively than the UV/H2O2 process, due to their non-hydroxyl radical nature.
Udock, the interactive docking entertainment system
Authors: Levieux Guillaume , Tiger Guillaume , Mader Stéphanie , Zagury Jean-François , Natkin Stéphane , Montes Matthieu
Published: January 2014

Protein–protein interactions play a crucial role in biological processes. Protein docking calculations' goal is to predict, given two proteins of known structures, the associate conformation of the corresponding complex. Here, we present a new interactive protein docking system, Udock, that makes use of users' cognitive capabilities added up. In Udock, the users tackle simplified representations of protein structures and explore protein–protein interfaces’ conformational space using a gamified interactive docking system with on the fly scoring. We assumed that if given appropriate tools, a naïve user's cognitive capabilities could provide relevant data for (1) the prediction of correct interfaces in binary protein complexes and (2) the identification of the experimental partner in interaction among a set of decoys. To explore this approach experimentally, we conducted a preliminary two week long playtest where the registered users could perform a cross-docking on a dataset comprising 4 binary protein complexes. The users explored almost all the surface of the proteins that were available in the dataset but favored certain regions that seemed more attractive as potential docking spots. These favored regions were located inside or nearby the experimental binding interface for 5 out of the 8 proteins in the dataset. For most of them, the best scores were obtained with the experimental partner. The alpha version of Udock is freely accessible at http://udock.fr.
Visual analysis for space–time aggregation of biomolecular simulations
Authors: Ertl Thomas , Krone Michael , Kesselheim Stefan , Scharnowski Katrin , Reina Guido , Holm Christian
Published: January 2014

Conducting a current through a nanopore allows for the analysis of molecules inside the pore because a current modulation caused by the electrostatic properties of the passing molecules can be measured. This mechanism shows great potential for DNA sequencing, as the four different nucleotide bases induce different current modulations. We present a visualisation approach to investigate this phenomenon in our simulations of DNA within a nanopore by combining state-of-the-art molecular visualisation with vector field illustration. By spatial and temporal aggregation of the ions transported through the pore, we construct a velocity field which exhibits the induced current modulations caused by ion flux. In our interactive analysis using parametrisable three-dimensional visualisations, we encountered regions where the ion motion unexpectedly opposes the direction of the applied electric field.
Boron speciation in acid digests of metallurgical grade silicon reveals problem for accurate boron quantification by inductively coupled plasma – optical emission spectroscopy
Authors: Galler Patrick , Raab Andrea , Freitag Sabine , Blandhol Kjell , Feldmann Jörg
Published: January 2014

A sample preparation protocol for accurate B quantification in metallurgical grade Si by ICP-OES is described and validated against PGAA.
Monobromomalononitrile: an efficient regioselective mono brominating agent towards active methylene compounds and enamines under mild conditions
Authors: Pathak Sudipta , Kundu Ashis , Pramanik Animesh
Published: January 2014

The potential of monobromomalononitrile (MBM) as a convenient source of cationic bromine in organic bromination reaction has been explored.
Metal-catalyzed uncaging of DNA-binding agents in living cells
Authors: Sánchez Mateo I. , Penas Cristina , Vázquez M. Eugenio , Mascareñas José L.
Published: January 2014

Ruthenium-catalyzed activation of DNA-binding compounds in aqueous buffers and in cellular environments.
Regulation of multifunctional mesoporous core–shell nanoparticles with luminescence and magnetic properties for biomedical applications
Authors: Hu Xiaoqing , Wang Mingliang , Miao Fei , Ma Jingwei , Shen Hebai , Jia Nengqin
Published: January 2014

A new kind of Gd3+-based/mesoporous silica-coated multifunctional nanomedical platform is developed for potential use as optical-MR dual-modal imaging agent.
Syntheses of lactosyl ceramide analogues carrying novel bifunctional BODIPY dyes directed towards the differential analysis of multiplexed glycosphingolipids by MS/MS using iTRAQ
Authors: Son Sang-Hyun , Daikoku Shusaku , Ohtake Atsuko , Suzuki Katsuhiko , Kabayama Kazuya , Ito Yukishige , Kanie Osamu
Published: January 2014

Lactosyl ceramide analogues carrying novel bifunctional BODIPY-based fluorescent tags were designed and synthesised for live cell imaging.
N-Methyl and peptoid scans of an autoinducing peptide reveal new structural features required for inhibition and activation of AgrC quorum sensing receptors in Staphylococcus aureus
Authors: Tal-Gan Yftah , Stacy Danielle M. , Blackwell Helen E.
Published: January 2014

We report the first N-methyl and peptoid residue scans of a full-length autoinducing peptide (AIP), AIP-III, used by Staphylococcus aureus for quorum sensing (QS).
High voltage and efficient bilayer heterojunction solar cells based on an organic–inorganic hybrid perovskite absorber with a low-cost flexible substrate
Authors: Chiang Yi-Fang , Jeng Jun-Yuan , Lee Mu-Huan , Peng Shin-Rung , Chen Peter , Guo Tzung-Fang , Wen Ten-Chin , Hsu Yao-Jane , Hsu Ching-Ming
Published: January 2014

A low temperature (<100 °C), flexible solar cell based on an organic–inorganic hybrid CH3NH3PbI3perovskite–fullerene planar heterojunction (PHJ) is successfully demonstrated.
Flexible all-carbon interlinked nanoarchitectures as cathode scaffolds for high-rate lithium–sulfur batteries
Authors: Huang Jia-Qi , Peng Hong-Jie , Liu Xin-Yan , Nie Jing-Qi , Cheng Xin-Bing , Zhang Qiang , Wei Fei
Published: January 2014

A flexible sulfur cathode electrode based on interlinked carbon nanotubes/carbon nanocages with superior conductivity and high mechanical strength was fabricated, which presented an high capacity of 1354 mAh g−1 and exhibited a high electrochemical rate capability.
Effect of Language Context on Ratings of Shy and Unsociable Behaviors in English Language Learner Children
Authors: Ash Andrea C. , Rice Mabel L. , Redmond Sean M.
Published: January 2014

Purpose

The primary goal of this study was to explore the effect of language context on the socially withdrawn behaviors of school-age-children who are English language learners (ELLs) from middle– to high–socioeconomic status (SES) backgrounds. This is one of the 1st studies to address the frequently confused concepts of shyness and unsociability as independent constructs within the ELL population. The authors of this study also investigated the feasibility of an experimental parent and child questionnaire that examines shyness and unsociability across native-language and English-speaking contexts.

Method

Children and mothers (34 of whom were ELLs and 37 of whom were native English speakers) were administered an experimental questionnaire examining the children's shy and unsociable behavior in native-language and English-speaking contexts.

Results

Children and mothers in the ELL group reported significantly higher ratings of shy behavior in English-speaking versus native-language contexts, whereas unsociable ratings did not differ across language contexts.

Conclusions

Shyness and unsociability are distinguishable behaviors in ELL children, and researchers should consider these constructs when examining withdrawal. In addition, examining ELL children's behavior across language contexts provides a valuable method for investigating language-influenced behavioral problems. This study demonstrates the need for service providers to evaluate behavior across subtype and language context before pathologizing withdrawal in ELL children.
Epitaxial growth of CeO2(111) film on Ru(0001): Scanning tunneling microscopy (STM) and x-ray photoemission spectroscopy (XPS) study
Authors: Hasegawa Tomo , Shahed Syed Mohammad Fakruddin , Sainoo Yasuyuki , Beniya Atsushi , Isomura Noritake , Watanabe Yoshihide , Komeda Tadahiro
Published: January 2014

We formed an epitaxial film of CeO2(111) by sublimating Ce atoms on Ru(0001) surface kept at elevated temperature in an oxygen ambient. X-ray photoemission spectroscopy measurement revealed a decrease of Ce4+/Ce3+ ratio in a small temperature window of the growth temperature between 1070 and 1096 K, which corresponds to the reduction of the CeO2(111). Scanning tunneling microscope image showed that a film with a wide terrace and a sharp step edge was obtained when the film was grown at the temperatures close to the reduction temperature, and the terrace width observed on the sample grown at 1060 K was more than twice of that grown at 1040 K. On the surface grown above the reduction temperature, the surface with a wide terrace and a sharp step was confirmed, but small dots were also seen in the terrace part, which are considerably Ce atoms adsorbed at the oxygen vacancies on the reduced surface. This experiment demonstrated that it is required to use the substrate temperature close to the reduction temperature to obtain CeO2(111) with wide terrace width and sharp step edges.
Improvements to the internal and external antenna H− ion sources at the Spallation Neutron Source
Authors: Welton R. F. , Dudnikov V. G. , Han B. X. , Murray S. N. , Pennisi T. R. , Pillar C. , Santana M. , Stockli M. P. , Turvey M. W.
Published: January 2014

The Spallation Neutron Source (SNS), a large scale neutron production facility, routinely operates with 30–40 mA peak current in the linac. Recent measurements have shown that our RF-driven internal antenna, Cs-enhanced, multi-cusp ion sources injects ∼55 mA of H− beam current (∼1 ms, 60 Hz) at 65-kV into a Radio Frequency Quadrupole (RFQ) accelerator through a closely coupled electrostatic Low-Energy Beam Transport system. Over the last several years a decrease in RFQ transmission and issues with internal antennas has stimulated source development at the SNS both for the internal and external antenna ion sources. This report discusses progress in improving internal antenna reliability, H− yield improvements which resulted from modifications to the outlet aperture assembly (applicable to both internal and external antenna sources) and studies made of the long standing problem of beam persistence with the external antenna source. The current status of the external antenna ion source will also be presented.
CRISTAPRESS: An optical cell for structure development in high-pressure crystallization
Authors: Boyer S. A. E. , Fournier F. E. J. , Gandin Ch.-A. , Haudin J.-M.
Published: January 2014

An original optical high-pressure cell, named CRISTAPRESS, has been especially designed to investigate phase transitions of complex liquids, i.e., polymers, polymer blends, nano-composites, etc. The design of the cell is based on the optical properties of morphological entities through in situ light depolarizing microscopic observations. Pressure up to 200 MPa with a fine temperature control up to 300 °C can be applied. A striking advantage of this cell is the possibility to select the pressure transmitting medium that can be water, silicone oil, a fluid in the supercritical state, etc. The potential of the novel technique was demonstrated by carrying out time-resolved measurements during polymer crystallization induced by water pressure. These preliminary experimental investigations permit to discriminate the role of the barometric and thermal histories on the kinetics of polymer growth, as well as on the subsequent morphologies. It should lead to new reliable crystallization kinetics models.
Photosensitive surfactants: Micellization and interaction with DNA
Authors: Zakrevskyy Yuriy , Roxlau Julian , Brezesinski Gerald , Lomadze Nino , Santer Svetlana
Published: January 2014

Recently, photosensitive surfactants have re-attracted considerable attention. It has been shown that their association with oppositely charged biologically important polyelectrolytes, such as DNA or microgels, can be efficiently manipulated simply by light exposure. In this article, we investigate the self-assembly of photosensitive surfactants as well as their interactions with DNA by calorimetric and spectroscopic methods. Critical micelle concentration (CMC), standard micellization enthalpy, entropy, and Gibbs energy were determined in different conditions (ionic strengths and temperatures) for a series of cationic surfactants with an azobenzene group in their tail. It is shown, that aggregation forces of photosensitive units play an important role in the micellization giving the major contribution to the micellization enthalpy. The onset of the aggregation can be traced from shift of the absorption peak position in the UV-visible spectrum. Titration UV-visible spectroscopy is used as an alternative, simple, and sensitive approach to estimate CMC. The titration UV-visible spectroscopy was also employed to investigate interactions (CAC: critical aggregation concentration, precipitation, and colloidal stabilization) in the DNA–surfactant complex.
UV-vis spectra of singlet state cationic polycyclic aromatic hydrocarbons: Time-dependent density functional theory study
Authors: Dominikowska Justyna , Domagala Malgorzata , Palusiak Marcin
Published: January 2014

A theoretical study of singlet state cations of polycyclic aromatic hydrocarbons is performed. Appropriate symmetry suitable for further calculations is chosen for each of the systems studied. The excitation states of such species are obtained by the time dependent density functional theory (TD-DFT) method. The computations are performed using both Pople and electronic response properties basis sets. The results obtained with the use of different basis sets are compared. The electronic transitions are described and the relationships for the lowest-lying transitions states of different species are found. The properties of in-plane and out-of-plane transitions are also delineated. The TD-DFT results are compared with the experimental data available.
First principles molecular dynamics without self-consistent field optimization
Authors: Souvatzis Petros , Niklasson Anders M. N.
Published: January 2014

We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.