bluuebunny/crossref_metadata_2025 huggingface dataset:
Decomposing the Bragg glass and the peak effect in a Type-II superconductor
Authors: Toft-Petersen Rasmus , Abrahamsen Asger B. , Balog Sandor , Porcar Lionel , Laver Mark
Published: February 2018

Adding impurities or defects destroys crystalline order. Occasionally, however, extraordinary behaviour emerges that cannot be explained by perturbing the ordered state. One example is the Kondo effect, where magnetic impurities in metals drastically alter the temperature dependence of resistivity. In Type-II superconductors, disorder generally works to pin vortices, giving zero resistivity below a critical current jc. However, peaks have been observed in the temperature and field dependences of jc. This peak effect is difficult to explain in terms of an ordered Abrikosov vortex lattice. Here we test the widespread paradigm that an order-disorder transition of the vortex ensemble drives the peak effect. Using neutron scattering to probe the vortex order in superconducting vanadium, we uncover an order-disorder transition from a quasi-long-range-ordered phase to a vortex glass. The peak effect, however, is found to lie at higher fields and temperatures, in a region where thermal fluctuations of individual vortices become significant.
A mechanism for CO regulation of ion channels
Authors: Kapetanaki Sofia M. , Burton Mark J. , Basran Jaswir , Uragami Chiasa , Moody Peter C. E. , Mitcheson John S. , Schmid Ralf , Davies Noel W. , Dorlet Pierre , Vos Marten H. , Storey Nina M. , Raven Emma
Published: February 2018

Despite being highly toxic, carbon monoxide (CO) is also an essential intracellular signalling molecule. The mechanisms of CO-dependent cell signalling are poorly defined, but are likely to involve interactions with heme proteins. One such role for CO is in ion channel regulation. Here, we examine the interaction of CO with KATP channels. We find that CO activates KATP channels and that heme binding to a CXXHX16H motif on the SUR2A receptor is required for the CO-dependent increase in channel activity. Spectroscopic and kinetic data were used to quantify the interaction of CO with the ferrous heme-SUR2A complex. The results are significant because they directly connect CO-dependent regulation to a heme-binding event on the channel. We use this information to present molecular-level insight into the dynamic processes that control the interactions of CO with a heme-regulated channel protein, and we present a structural framework for understanding the complex interplay between heme and CO in ion channel regulation.
Discovery of coding regions in the human genome by integrated proteogenomics analysis workflow
Authors: Zhu Yafeng , Orre Lukas M. , Johansson Henrik J. , Huss Mikael , Boekel Jorrit , Vesterlund Mattias , Fernandez-Woodbridge Alejandro , Branca Rui M. M. , Lehtiö Janne
Published: February 2018

Proteogenomics enable the discovery of novel peptides (from unannotated genomic protein-coding loci) and single amino acid variant peptides (derived from single-nucleotide polymorphisms and mutations). Increasing the reliability of these identifications is crucial to ensure their usefulness for genome annotation and potential application as neoantigens in cancer immunotherapy. We here present integrated proteogenomics analysis workflow (IPAW), which combines peptide discovery, curation, and validation. IPAW includes the SpectrumAI tool for automated inspection of MS/MS spectra, eliminating false identifications of single-residue substitution peptides. We employ IPAW to analyze two proteomics data sets acquired from A431 cells and five normal human tissues using extended (pH range, 3–10) high-resolution isoelectric focusing (HiRIEF) pre-fractionation and TMT-based peptide quantitation. The IPAW results provide evidence for the translation of pseudogenes, lncRNAs, short ORFs, alternative ORFs, N-terminal extensions, and intronic sequences. Moreover, our quantitative analysis indicates that protein production from certain pseudogenes and lncRNAs is tissue specific.
Formation of size-dependent and conductive phase on lithium iron phosphate during carbon coating
Authors: Liu Yulong , Liu Jian , Wang Jiajun , Banis Mohammad Norouzi , Xiao Biwei , Lushington Andrew , Xiao Wei , Li Ruying , Sham Tsun-Kong , Liang Guoxian , Sun Xueliang
Published: February 2018

Carbon coating is a commonly employed technique for improving the conductivity of active materials in lithium ion batteries. The carbon coating process involves pyrolysis of organic substance on lithium iron phosphate particles at elevated temperature to create a highly reducing atmosphere. This may trigger the formation of secondary phases in the active materials. Here, we observe a conductive phase during the carbon coating process of lithium iron phosphate and the phase content is size, temperature, and annealing atmosphere dependent. The formation of this phase is related to the reducing capability of the carbon coating process. This finding can guide us to control the phase composition of carbon-coated lithium iron phosphate and to tune its quality during the manufacturing process.
Integrative analysis of omics summary data reveals putative mechanisms underlying complex traits
Authors: Wu Yang , Zeng Jian , Zhang Futao , Zhu Zhihong , Qi Ting , Zheng Zhili , Lloyd-Jones Luke R. , Marioni Riccardo E. , Martin Nicholas G. , Montgomery Grant W. , Deary Ian J. , Wray Naomi R. , Visscher Peter M. , McRae Allan F. , Yang Jian
Published: February 2018

The identification of genes and regulatory elements underlying the associations discovered by GWAS is essential to understanding the aetiology of complex traits (including diseases). Here, we demonstrate an analytical paradigm of prioritizing genes and regulatory elements at GWAS loci for follow-up functional studies. We perform an integrative analysis that uses summary-level SNP data from multi-omics studies to detect DNA methylation (DNAm) sites associated with gene expression and phenotype through shared genetic effects (i.e., pleiotropy). We identify pleiotropic associations between 7858 DNAm sites and 2733 genes. These DNAm sites are enriched in enhancers and promoters, and >40% of them are mapped to distal genes. Further pleiotropic association analyses, which link both the methylome and transcriptome to 12 complex traits, identify 149 DNAm sites and 66 genes, indicating a plausible mechanism whereby the effect of a genetic variant on phenotype is mediated by genetic regulation of transcription through DNAm.
Germinal center entry not selection of B cells is controlled by peptide-MHCII complex density
Authors: Yeh Chen-Hao , Nojima Takuya , Kuraoka Masayuki , Kelsoe Garnett
Published: February 2018

B cells expressing high affinity antigen receptors are advantaged in germinal centers (GC), perhaps by increased acquisition of antigen for presentation to follicular helper T cells and improved T-cell help. In this model for affinity-dependent selection, the density of peptide/MHCII (pMHCII) complexes on GC B cells is the primary determinant of selection. Here we show in chimeric mice populated by B cells differing only in their capacity to express MHCII (MHCII+/+and MHCII+/−) that GC selection is insensitive to halving pMHCII density. Alone, both B cell types generate identical humoral responses; in competition, MHCII+/+B cells are preferentially recruited to early GCs but this advantage does not persist once GCs are established. During GC responses, competing MHCII+/+and MHCII+/−GC B cells comparably accumulate mutations and have indistinguishable rates of affinity maturation. We conclude that B-cell selection by pMHCII density is stringent in the establishment of GCs, but relaxed during GC responses.
Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid
Authors: Han Nana , Yang Ke R. , Lu Zhiyi , Li Yingjie , Xu Wenwen , Gao Tengfei , Cai Zhao , Zhang Ying , Batista Victor S. , Liu Wen , Sun Xiaoming
Published: February 2018

Tungsten carbide is one of the most promising electrocatalysts for the hydrogen evolution reaction, although it exhibits sluggish kinetics due to a strong tungsten-hydrogen bond. In addition, tungsten carbide’s catalytic activity toward the oxygen evolution reaction has yet to be reported. Here, we introduce a superaerophobic nitrogen-doped tungsten carbide nanoarray electrode exhibiting high stability and activity toward hydrogen evolution reaction as well as driving oxygen evolution efficiently in acid. Nitrogen-doping and nanoarray structure accelerate hydrogen gas release from the electrode, realizing a current density of −200 mA cm−2at the potential of −190 mV vs. reversible hydrogen electrode, which manifest one of the best non-noble metal catalysts for hydrogen evolution reaction. Under acidic conditions (0.5 M sulfuric acid), water splitting catalyzed by nitrogen-doped tungsten carbide nanoarray starts from about 1.4 V, and outperforms most other water splitting catalysts.
Flexible quantum dot light-emitting diodes for next-generation displays
Authors: Choi Moon Kee , Yang Jiwoong , Hyeon Taeghwan , Kim Dae-Hyeong
Published: February 2018

In the future electronics, all device components will be connected wirelessly to displays that serve as information input and/or output ports. There is a growing demand of flexible and wearable displays, therefore, for information input/output of the next-generation consumer electronics. Among many kinds of light-emitting devices for these next-generation displays, quantum dot light-emitting diodes (QLEDs) exhibit unique advantages, such as wide color gamut, high color purity, high brightness with low turn-on voltage, and ultrathin form factor. Here, we review the recent progress on flexible QLEDs for the next-generation displays. First, the recent technological advances in device structure engineering, quantum-dot synthesis, and high-resolution full-color patterning are summarized. Then, the various device applications based on cutting-edge quantum dot technologies are described, including flexible white QLEDs, wearable QLEDs, and flexible transparent QLEDs. Finally, we showcase the integration of flexible QLEDs with wearable sensors, micro-controllers, and wireless communication units for the next-generation wearable electronics.
The Stress-Dependent Activation Parameters for Dislocation Nucleation in Molybdenum Nanoparticles
Authors: Chachamovitz Doron , Mordehai Dan
Published: February 2018

Many specimens at the nanoscale are pristine of dislocations, line defects which are the main carriers of plasticity. As a result, they exhibit extremely high strengths which are dislocation-nucleation controlled. Since nucleation is a thermally activated process, it is essential to quantify the stress-dependent activation parameters for dislocation nucleation in order to study the strength of specimens at the nanoscale and its distribution. In this work, we calculate the strength of Mo nanoparticles in molecular dynamics simulations and we propose a method to extract the activation free-energy barrier for dislocation nucleation from the distribution of the results. We show that by deforming the nanoparticles at a constant strain rate, their strength distribution can be approximated by a normal distribution, from which the activation volumes at different stresses and temperatures are calculated directly. We found that the activation energy dependency on the stress near spontaneous nucleation conditions obeys a power-law with a critical exponent of approximately 3/2, which is in accordance with critical exponents found in other thermally activated processes but never for dislocation nucleation. Additionally, significant activation entropies were calculated. Finally, we generalize the approach to calculate the activation parameters for other driving-force dependent thermally activated processes.
Identifying inhibitors of the Leishmania inositol phosphorylceramide synthase with antiprotozoal activity using a yeast-based assay and ultra-high throughput screening platform
Authors: Norcliffe Jennifer L. , Mina John G. , Alvarez Emilio , Cantizani Juan , de Dios-Anton Francisco , Colmenarejo Gonzalo , Valle Silva Gonzalez-Del , Marco Maria , Fiandor José M. , Martin Julio J. , Steel Patrick G. , Denny Paul W.
Published: February 2018

Leishmaniasis is a Neglected Tropical Disease caused by the insect-vector borne protozoan parasite, Leishmania species. Infection affects millions of the world’s poorest, however vaccines are absent and drug therapy limited. Recently, public-private partnerships have developed to identify new modes of controlling leishmaniasis. Drug discovery is a significant part of these efforts and here we describe the development and utilization of a novel assay to identify antiprotozoal inhibitors of the Leishmania enzyme, inositol phosphorylceramide (IPC) synthase. IPC synthase is a membrane-bound protein with multiple transmembrane domains, meaning that a conventional in vitro assay using purified protein in solution is highly challenging. Therefore, we utilized Saccharomyces cerevisiae as a vehicle to facilitate ultra-high throughput screening of 1.8 million compounds. Antileishmanial benzazepanes were identified and shown to inhibit the enzyme at nanomolar concentrations. Further chemistry produced a benzazepane that demonstrated potent and specific inhibition of IPC synthase in the Leishmania cell.
Mahanine drives pancreatic adenocarcinoma cells into endoplasmic reticular stress-mediated apoptosis through modulating sialylation process and Ca2+-signaling
Authors: Sarkar Bhattacharya Sayantani , Mandal Chandan , Albiez Reinhard Schwartz , Samanta Suman Kumar , Mandal Chitra
Published: February 2018

Endoplasmic reticulum (ER) stress results from protein unfolding/misfolding during cellular maturation, which requires a coordinated action of several chaperones and enzymes and Ca2+ signalling. ER-stress possibly has a positive effect on survival of pancreatic cancer cell. Therefore, detailed insights into this complex signaling network are urgently needed. Here, we systematically analyzed the impact of ER stress-mediated unfolded protein response (UPR) and Ca2+-signaling cross-talk for the survival of pancreatic adenocarcinoma (PDAC) cells. We observed enhanced ER activity and initiation of UPR signaling induced by a carbazole alkaloid (mahanine). This event triggers a time-dependent increase of intracellular Ca2+ leakage from ER and subsequently Ca2+ signaling induced by enhanced reactive oxygen species (ROS) produced by this pro-oxidant agent. In addition, we observed an altered glycosylation, in particular with regard to reduced linkage-specific sialic acids possibly due to decreased sialyltransferase activity. Changes in sialylation entailed enhanced expression of the ganglioside GD3 in the treated cells. GD3, an inducer of apoptosis, inhibited pancreatic xenograft tumor. Taken together, our study describes a molecular scenario how PDAC cells are driven into apoptosis by mahanine by UPR-driven ER stress-associated and ROS-mediated calcium signaling and possibly defective sialylation.
Significance of risk polymorphisms for depression depends on stress exposure
Authors: Gonda Xenia , Hullam Gabor , Antal Peter , Eszlari Nora , Petschner Peter , Hökfelt Tomas GM , Anderson Ian Muir , Deakin John Francis William , Juhasz Gabriella , Bagdy Gyorgy
Published: February 2018

Depression is a polygenic and multifactorial disorder where environmental effects exert a significant impact, yet most genetic studies do not consider the effect of stressors which may be one reason for the lack of replicable results in candidate gene studies, GWAS and between human studies and animal models. Relevance of functional polymorphisms in seven candidate genes previously implicated in animal and human studies on a depression-related phenotype given various recent stress exposure levels was assessed with Bayesian relevance analysis in 1682 subjects. This Bayesian analysis indicated a gene-environment interaction whose significance was also tested with a traditional multivariate analysis using general linear models. The investigated genetic factors were only relevant in the moderate and/or high stress exposure groups. Rank order of genes was GALR2 > BDNF > P2RX7 > HTR1A > SLC6A4 > CB1 > HTR2A, with strong relevance for the first four. Robust gene-gene-environment interaction was found between BDNF and HTR1A. Gene-environment interaction effect was confirmed, namely no main effect of genes, but a significant modulatory effect on environment-induced development of depression were found. Our data support the strong causative role of the environment modified by genetic factors, similar to animal models. Gene-environment interactions point to epigenetic factors associated with risk SNPs. Galanin-2 receptor, BDNF and X-type purin-7 receptor could be drug targets for new antidepressants.
Metformin-induced caveolin-1 expression promotes T-DM1 drug efficacy in breast cancer cells
Authors: Chung Yuan-Chiang , Chang Ching-Ming , Wei Wan-Chen , Chang Ting-Wei , Chang King-Jen , Chao Wei-Ting
Published: February 2018

Trastuzumab emtansine (T-DM1) is an antibody drug conjugate (ADC) that was recently approved for the treatment of HER-2-positive metastatic breast cancer. The drug sensitivity of ADCs depends mainly on the internalization efficiency of the drug. Caveolin-1 was shown to promote T-DM1 internalization and enhance drug sensitivity. Whether caveolin-1 can be overexpressed to improve T-DM1 efficacy is interesting and has the potential for clinical application. In this study, diabetes drug metformin was investigated in terms of induction of caveolin-1 expression for increased efficacy of subsequent T-DM1 application. BT-474 cells were pretreated with metformin, followed by combined therapy with metformin and T-DM1. The T-DM1 internalization and drug efficacy were determined, and the protein expressions for signal transduction were also monitored. Caveolin-1 shRNA was applied to suppress endogenous caveolin-1 expression, and the ability of metformin to promote T-DM1 efficacy was investigated. Result showed that in BT-474 cells pretreated with metformin, cellular caveolin-1 overexpression was induced, which then promoted drug efficacy by enhancing T-DM1 internalization. As cellular caveolin-1 was suppressed by shRNA, the effect of metformin-enhanced T-DM1 cytotoxicity was decreased. This study demonstrated that metformin can be applied prior to T-DM1 treatment to improve the clinical efficacy of T-DM1 by enhancing caveolin-1-mediated endocytosis.
Computationally-Guided Development of a Stromal Inflammation Histologic Biomarker in Lung Squamous Cell Carcinoma
Authors: Xia Daniel , Casanova Ruben , Machiraju Devayani , McKee Trevor D. , Weder Walter , Beck Andrew H. , Soltermann Alex
Published: February 2018

The goal of this study is to use computational pathology to help guide the development of human-based prognostic H&E biomarker(s) suitable for research and potential clinical use in lung squamous cell carcinoma (SCC). We started with high-throughput computational image analysis with tissue microarrays (TMAs) to screen for histologic features associated with patient overall survival, and found that features related to stromal inflammation were the most strongly prognostic. Based on this, we developed an H&E stromal inflammation (SI) score. The prognostic value of the SI score was validated by two blinded human observers on two large cohorts from a single institution. The SI score was found to be reproducible on TMAs (Spearman rho = 0.88 between the two observers), and highly prognostic (e.g. hazard ratio = 0.32; 95% confidence interval: 0.19–0.54; p-value = 2.5 × 10−5 in multivariate analyses), particularly in comparison to established histologic biomarkers. Guided by downstream molecular/biomarker correlation studies starting with TCGA cases, we investigated the hypothesis that epithelial PD-L1 expression modified the prognostic value of SI. Our research demonstrates that computational pathology can be an efficient hypothesis generator for human pathology research, and support the histologic evaluation of SI as a prognostic biomarker in lung SCCs.
Central s-resistin deficiency ameliorates hypothalamic inflammation and increases whole body insulin sensitivity
Authors: Rodríguez María , Pintado Cristina , Moltó Eduardo , Gallardo Nilda , Fernández-Martos Carmen M. , López Virginia , Andrés Antonio , Arribas Carmen
Published: February 2018

S-resistin, a non-secretable resistin isoform, acts as an intracrine factor that regulates adipocyte maduration, inflammatory and insulin response in 3T3-L1 cells. However, its intracellular function in vivo is still unknown. In this study, we analyze the central role of s-resistin, decreasing its hypothalamic expression using an intracerebroventricular injection of lentiviral RNAi. The data present herein support an improvement in the hypothalamic leptin and insulin signaling pathway upon s-resistin downregulation. Furthermore, hypothalamic levels of pro-inflammatory markers decrease, meanwhile those of the anti-inflammatory cytokine IL-10 increases. Interestingly, peripheral NEFA decreases alike circulating leptin and resistin levels. These data demonstrate that hypothalamic s-resistin controls fuel mobilization and adipokines secretion. Importantly, central s-resistin downregulation improves systemic insulin sensitivity, as demonstrated after an IPGTT. Interestingly, our data also indicate that s-resistin downregulation could improve hypothalamic inflammation in aged Wistar rats. Altogether, our findings suggest that hypothalamic s-resistin seems to be a key regulator of the brain-fat axis which links inflammation with metabolic homeostasis.
Exposure of Insects to Radio-Frequency Electromagnetic Fields from 2 to 120 GHz
Authors: Thielens Arno , Bell Duncan , Mortimore David B. , Greco Mark K. , Martens Luc , Joseph Wout
Published: February 2018

Insects are continually exposed to Radio-Frequency (RF) electromagnetic fields at different frequencies. The range of frequencies used for wireless telecommunication systems will increase in the near future from below 6 GHz (2 G, 3 G, 4 G, and WiFi) to frequencies up to 120 GHz (5 G). This paper is the first to report the absorbed RF electromagnetic power in four different types of insects as a function of frequency from 2 GHz to 120 GHz. A set of insect models was obtained using novel Micro-CT (computer tomography) imaging. These models were used for the first time in finite-difference time-domain electromagnetic simulations. All insects showed a dependence of the absorbed power on the frequency. All insects showed a general increase in absorbed RF power at and above 6 GHz, in comparison to the absorbed RF power below 6 GHz. Our simulations showed that a shift of 10% of the incident power density to frequencies above 6 GHz would lead to an increase in absorbed power between 3–370%.
Structural and functional studies on Pseudomonas aeruginosa DspI: implications for its role in DSF biosynthesis
Authors: Liu Li , Li Tao , Cheng Xing-Jun , Peng Cui-Ting , Li Chang-Cheng , He Li-Hui , Ju Si-Min , Wang Ning-Yu , Ye Ting-Hong , Lian Mao , Xiao Qing-Jie , Song Ying-Jie , Zhu Yi-Bo , Yu Luo-Ting , Wang Zhen-Ling , Bao Rui
Published: February 2018

DspI, a putative enoyl-coenzyme A (CoA) hydratase/isomerase, was proposed to be involved in the synthesis of cis-2-decenoic acid (CDA), a quorum sensing (QS) signal molecule in the pathogen Pseudomonas aeruginosa (P. aeruginosa). The present study provided a structural basis for the dehydration reaction mechanism of DspI during CDA synthesis. Structural analysis reveals that Glu126, Glu146, Cys127, Cys131 and Cys154 are important for its enzymatic function. Moreover, we show that the deletion of dspI results in a remarkable decreased in the pyoverdine production, flagella-dependent swarming motility, and biofilm dispersion as well as attenuated virulence in P. aeruginosa PA14. This study thus unravels the mechanism of DspI in diffusible signal factor (DSF) CDA biosynthesis, providing vital information for developing inhibitors that interfere with DSF associated pathogenicity in P. aeruginosa.
Mass spectrometry and multivariate analysis to classify cervical intraepithelial neoplasia from blood plasma: an untargeted lipidomic study
Authors: Neves Ana C. O. , Morais Camilo L. M. , Mendes Thais P. P. , Vaz Boniek G. , Lima Kássio M. G.
Published: February 2018

Cervical cancer is still an important issue of public health since it is the fourth most frequent type of cancer in women worldwide. Much effort has been dedicated to combating this cancer, in particular by the early detection of cervical pre-cancerous lesions. For this purpose, this paper reports the use of mass spectrometry coupled with multivariate analysis as an untargeted lipidomic approach to classifying 76 blood plasma samples into negative for intraepithelial lesion or malignancy (NILM, n = 42) and squamous intraepithelial lesion (SIL, n = 34). The crude lipid extract was directly analyzed with mass spectrometry for untargeted lipidomics, followed by multivariate analysis based on the principal component analysis (PCA) and genetic algorithm (GA) with support vector machines (SVM), linear (LDA) and quadratic (QDA) discriminant analysis. PCA-SVM models outperformed LDA and QDA results, achieving sensitivity and specificity values of 80.0% and 83.3%, respectively. Five types of lipids contributing to the distinction between NILM and SIL classes were identified, including prostaglandins, phospholipids, and sphingolipids for the former condition and Tetranor-PGFM and hydroperoxide lipid for the latter. These findings highlight the potentiality of using mass spectrometry associated with chemometrics to discriminate between healthy women and those suffering from cervical pre-cancerous lesions.
Radiomics Features Differentiate Between Normal and Tumoral High-Fdg Uptake
Authors: Hsu Chih-Yang , Doubrovin Mike , Hua Chia-Ho , Mohammed Omar , Shulkin Barry L. , Kaste Sue , Federico Sara , Metzger Monica , Krasin Matthew , Tinkle Christopher , Merchant Thomas E. , Lucas John T.
Published: February 2018

Identification of FDGavid- neoplasms may be obscured by high-uptake normal tissues, thus limiting inferences about the natural history of disease. We introduce a FDG-PET radiomics tissue classifier for differentiating FDGavid- normal tissues from tumor. Thirty-three scans from 15 patients with Hodgkin lymphoma and 68 scans from 23 patients with Ewing sarcoma treated on two prospective clinical trials were retrospectively analyzed. Disease volumes were manually segmented on FDG-PET and CT scans. Brain, heart, kidneys and bladder and tumor volumes were automatically segmented on PET images. Standard-uptake-value (SUV) derived shape and first order radiomics features were computed to build a random forest classifier. Manually segmented volumes were compared to automatically segmented tumor volumes. Classifier accuracy for normal tissues was 90%. Classifier performance was varied across normal tissue types (brain, left kidney and bladder, hear and right kidney were 100%, 96%, 97%, 83% and 87% respectively). Automatically segmented tumor volumes showed high concordance with the manually segmented tumor volumes (R2 = 0.97). Inclusion of texture-based radiomics features minimally contributed to classifier performance. Accurate normal tissue segmentation and classification facilitates accurate identification of FDGavid tissues and classification of those tissues as either tumor or normal tissue.
Ductile and brittle transition behavior of titanium alloys in ultra-precision machining
Authors: Yip W. S. , To S.
Published: February 2018

Titanium alloys are extensively applied in biomedical industries due to their excellent material properties. However, they are recognized as difficult to cut materials due to their low thermal conductivity, which induces a complexity to their deformation mechanisms and restricts precise productions. This paper presents a new observation about the removal regime of titanium alloys. The experimental results, including the chip formation, thrust force signal and surface profile, showed that there was a critical cutting distance to achieve better surface integrity of machined surface. The machined areas with better surface roughness were located before the clear transition point, defining as the ductile to brittle transition. The machined area at the brittle region displayed the fracture deformation which showed cracks on the surface edge. The relationship between depth of cut and the ductile to brittle transaction behavior of titanium alloys in ultra-precision machining(UPM) was also revealed in this study, it showed that the ductile to brittle transaction behavior of titanium alloys occurred mainly at relatively small depth of cut. The study firstly defines the ductile to brittle transition behavior of titanium alloys in UPM, contributing the information of ductile machining as an optimal machining condition for precise productions of titanium alloys.
Essential oils and their components are a class of antifungals with potent vapour-phase-mediated anti-Candida activity
Authors: Feyaerts Adam F. , Mathé Lotte , Luyten Walter , De Graeve Stijn , Van Dyck Katrien , Broekx Lize , Van Dijck Patrick
Published: February 2018

Multi-resistant microorganisms continue to challenge medicine and fuel the search for new antimicrobials. Here we show that essential oils and their components are a promising class of antifungals that can have specific anti-Candida activity via their vapour-phase. We quantify the vapour-phase-mediated antimicrobial activity (VMAA) of 175 essential oils and 37 essential oil components, representing more than a 1,000 unique molecules, against C. albicans and C. glabrata in a novel vapour-phase-mediated susceptibility assay. Approximately half of the tested essential oils and their components show growth-inhibitory VMAA. Moreover, an average greater activity was observed against the intrinsically more resistant C. glabrata, with essential oil component citronellal having a highly significant differential VMAA. In contrast, representatives of each class of antifungals currently used in clinical practice showed no VMAA. The vapour-phase-mediated susceptibility assay presented here thus allows for the simple detection of VMAA and can advance the search for novel (applications of existing) antimicrobials. This study represents the first comprehensive characterisation of essential oils and their components as a unique class of antifungals with antimicrobial properties that differentiate them from existing antifungal classes.
Aqueous and non-aqueous electrophoresis and micellar electrokinetic capillary chromatography of a mixture of quinoline-2-thione and 8-mercaptoquinoline hydrochloride
Authors: Zarubina Anastasiya O. , Chernov'yants Margarita Sergeevna
Published: February 2018

In this paper three variants of the electrophoretic method for the determination of thioamides, quinoline derivatives are given: aqueous capillary electrophoresis, micellar electrokinetic capillary chromatography and non-aqueous electrophoresis.
Encapsulating a ruthenium(ii) complex into metal organic frameworks to engender high sensitivity for dopamine electrochemiluminescence detection
Authors: Li Yang , Yang Liu , Peng Zhewei , Huang Chengzhi , Li Yuanfang
Published: February 2018

In this contribution, an ultra-sensitive electrochemiluminescence (ECL) sensor was proposed for dopamine (DA) detection based on ruthenium(ii) complex (tris(2,2-bipyridyl)dichlororuthenium(ii) hexahydrate, Ru(bpy)32+) functionalized Zn(ii) metal–organic frameworks (Ru-MOFs).
Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: the case of verdazyl radicals
Authors: Massolle Anja , Dresselhaus Thomas , Eusterwiemann Steffen , Doerenkamp Carsten , Eckert Hellmut , Studer Armido , Neugebauer Johannes
Published: February 2018

We present a method for simulating EPR spectra based on a combination of classical molecular dynamics using automatically generated force fields and quantum chemical EPR parameter calculations.
Collective thermal transport in pure and alloy semiconductors
Authors: Torres Pol , Mohammed Amr , Torelló Àlvar , Bafaluy Javier , Camacho Juan , Cartoixà Xavier , Shakouri Ali , Alvarez F. Xavier
Published: February 2018

Suppressing collective effects from momentum-conserving phonon collisions cause fast drop in thermal conductivity at small semiconductor alloy impurity concentrations.
Adsorption of Li on single-layer silicene for anodes of Li-ion batteries
Authors: Xu Sen , Fan Xiaofeng , Liu Jialin , Singh David J. , Jiang Qing , Zheng Weitao
Published: February 2018

Li chains with up-down pairs on top sites are popular in silicene.
Origin of the temperature dependence of the energy gap in Cr-doped Bi2Se3
Authors: Yilmaz Turgut , Hines William , Alraddadi Shoroog , Budnick Joseph I. , Sinkovic Boris
Published: February 2018

Recent progress in impurity-doped topological insulators has shown that the gap at the Dirac point shrinks with reducing temperature.
Charge driven lateral structural evolution of ions in electric double layer capacitors strongly correlates with differential capacitance
Authors: Le Ma Jia , Meng Qiangqiang , Fan Jun
Published: February 2018

The correlation between differential capacitance and lateral ordering evolution of ionic liquids at charged electrodes has been investigated in this work.
Soft chemistry of ion-exchangeable layered metal oxides
Authors: Uppuluri Ritesh , Sen Gupta Arnab , Rosas Alyssa S. , Mallouk Thomas E.
Published: February 2018

Disassembly and re-assembly of layered metal oxides by soft chemical approaches can be used to tailor functionalities in artificial photosynthesis, energy storage, optics, and piezoelectrics.
Peptide and protein nanoparticle conjugates: versatile platforms for biomedical applications
Authors: Spicer Christopher D. , Jumeaux Coline , Gupta Bakul , Stevens Molly M.
Published: February 2018

Peptide– and protein–nanoparticle conjugates have emerged as powerful tools for biomedical applications, enabling the treatment, diagnosis, and prevention of disease.
Platinum(iv) azido complexes undergo copper-free click reactions with alkynes
Authors: Farrer Nicola J. , Sharma Gitanjali , Sayers Rachel , Shaili Evyenia , Sadler Peter J.
Published: February 2018

We report our investigations into the first examples of copper-free 1,3-dipolar cycloaddition (click) reactions of electrophiles with a Pt(iv) azido complex.
Environmental and economical perspectives of a glycerol biorefinery
Authors: Lari Giacomo M. , Pastore Giorgio , Haus Moritz , Ding Yiyu , Papadokonstantakis Stavros , Mondelli Cecilia , Pérez-Ramírez Javier
Published: February 2018

Process assessment uncovers most state-of-the-art glycerol-valorisation technologies as attractive, unravels critical parameters for optimisation and highlights advantages of integration within a biorefinery.
Electrochemical behaviors and relativistic DFT calculations to understand the terminal ligand influence on the [Re6(μ3-Q)8X6]4− clusters
Authors: Rojas-Poblete Macarena , Carreño Alexander , Gacitúa Manuel , Páez-Hernández Dayán , Rabanal-León Walter A. , Arratia-Pérez Ramiro
Published: February 2018

A Born–Haber thermodynamic cycle was used to determine the redox potential in a series of rhenium(iii) clusters theoretical analysis at DFT level was considered to estimate the free energy of the reversible process ReIII6/ReIII5ReIV.
Giant magnetoelectric effects in pseudo 1–3 heterostructure films with FeGa nanocluster-assembled micron-scale discs embedded into Bi5Ti3FeO15 matrices
Authors: Bai Yulong , Jiang Ning , Zhao Shifeng
Published: February 2018

Nanocluster-assembled FeGa micron-scale discs prepared by low-energy cluster beam deposition were embedded into Bi5Ti3FeO15 matrices to form pseudo 1–3 heterostructure films.
Efficient electromagnetic interference shielding of lightweight carbon nanotube/polyethylene compositesviacompression molding plus salt-leaching
Authors: Xu Ling , Jia Li-Chuan , Yan Ding-Xiang , Ren Peng-Gang , Xu Jia-Zhuang , Li Zhong-Ming
Published: February 2018

Carbon nanotube/high density polyethylene foam composites with superior specific electromagnetic interference shielding effectiveness values of 104.3 dB cm3g−1were developedviaa compression molding plus salt-leaching method.
High-performance membranes with full pH-stability
Authors: Daems Nick , Milis Sam , Verbeke Rhea , Szymczyk Anthony , Pescarmona Paolo P. , Vankelecom Ivo F. J.
Published: February 2018

Grafted PVDF membranes were synthesized with improved nanofiltration properties (RNaCl ≈ 60%) and stability over the full pH range.
Dynamics of singlet fission and electron injection in self-assembled acene monolayers on titanium dioxide
Authors: Pace Natalie A. , Arias Dylan H. , Granger Devin B. , Christensen Steven , Anthony John E. , Johnson Justin C.
Published: February 2018

Electron injection competes with singlet fission in disordered monolayers of tetracene and pentacene-based dyes on mesoporous TiO2photoelectrodes.
Reversible stapling of unprotected peptides via chemoselective methionine bis-alkylation/dealkylation
Authors: Shi Xiaodong , Zhao Rongtong , Jiang Yixiang , Zhao Hui , Tian Yuan , Jiang Yanhong , Li Jingxu , Qin Weirong , Yin Feng , Li Zigang
Published: February 2018

A general peptide reversible macrocyclization strategy is developed based on a facile and chemoselective methionine bis-alkylation/dealkylation process.
Fluorescent dyes and probes for super-resolution microscopy of microtubules and tracheoles in living cells and tissues
Authors: Lukinavičius Gražvydas , Mitronova Gyuzel Y. , Schnorrenberg Sebastian , Butkevich Alexey N. , Barthel Hannah , Belov Vladimir N. , Hell Stefan W.
Published: February 2018

Nanoscopy compatible fluorescent tubulin probes can be used to stain microtubules and chitin-rich taenidia in the insect tracheoles.
In operando imaging of self-catalyzed formaldehyde burst in methanol oxidation reactions under open circuit conditions
Authors: Yuan Liang , Li Meng , Yuan Tinglian , Fang Yimin , Wang Wei
Published: February 2018

A wave-like HCHO burst is in situ observed during electro-oxidation of methanol on Pt under open circuit conditions by SPR imaging.
Significance of DNA bond strength in programmable nanoparticle thermodynamics and dynamics
Authors: Yu Qiuyan , Hu Jinglei , Hu Yi , Wang Rong
Published: February 2018

Our study bridges the dynamics and thermodynamics of DNA-directed nanoparticle systems by estimating the equilibrium constant from the hybridization of DNA bonds quantitatively.
Enhanced performance via partial lead replacement with calcium for a CsPbI3 perovskite solar cell exceeding 13% power conversion efficiency
Authors: Lau Cho Fai Jonathan , Deng Xiaofan , Zheng Jianghui , Kim Jincheol , Zhang Zhilong , Zhang Meng , Bing Jueming , Wilkinson Benjamin , Hu Long , Patterson Robert , Huang Shujuan , Ho-Baillie Anita
Published: February 2018

Partial replacement of Pb in CsPbI3 perovskite solar cells with Ca enhances power conversion efficiency to 13.5% under reverse scan (stabilised at 13.3%), without sacrificing stability.
Controlled drug release from ultrasound-visualized elastic eccentric microcapsules using different resonant modes
Authors: Tang Junyun , Mi Jiaomei , Huang Wenwei , Zhong Huixiang , Li Yan , Zhou Jianhua , Johri Amer M.
Published: February 2018

The release rate of drug from elastic eccentric microcapsules can be regulated, based on their mode shapes and resonant natural frequencies.
High-throughput roll-to-roll fabrication of flexible thermochromic coatings for smart windows with VO2 nanoparticles
Authors: Kim Youngkwang , Yu Sangbae , Park Jaeseoung , Yoon Daseob , Dayaghi Amir Masoud , Kim Kun Joong , Ahn Jin Soo , Son Junwoo
Published: February 2018

Here, we demonstrate the scalable and continuous production of large coatings with thermochromic VO2 nanoparticles for “smart” windows.
Electrocatalytic CO2 reduction with nickel complexes supported by tunable bipyridyl-N-heterocyclic carbene donors: understanding redox-active macrocycles
Authors: Su Xiaojun , McCardle Kaitlin M. , Panetier Julien A. , Jurss Jonah W.
Published: February 2018

A structure–activity relationship, revealed through a series of nickel-based CO2 reduction catalysts, provides insight into the role of redox-active macrocycles.
Electrochemically driven host–guest interactions on patterned donor/acceptor self-assembled monolayers
Authors: Maglione Maria Serena , Casado-Montenegro Javier , Fritz Eva-Corinna , Crivillers Núria , Ravoo Bart Jan , Rovira Concepció , Mas-Torrent Marta
Published: February 2018

Patterned ferrocene/anthraquinone self-assembled monolayers are selectively oxidised or reduced to locally control the formation of host–guest complexes on the surface.
Synthesis and antioxidant capacity of novel stable 5-tellurofuranose derivatives
Authors: Borges Elton L. , Ignasiak Marta T. , Velichenko Yuliia , Perin Gelson , Hutton Craig A. , Davies Michael J. , Schiesser Carl H.
Published: February 2018

Novel stable tellurium-containing carbohydrates are prepared; these react very rapidly with two-electron oxidants and show promise as protective agents.
Hand-twistable plastically deformable crystals of a rigid small organic molecule
Authors: Alimi Lukman O. , Lama Prem , Smith Vincent J. , Barbour Leonard J.
Published: February 2018

The crystals of the small rigid molecule 4-bromobenzonitrile exhibit highly flexible plastic bending behaviour that occurs on two perpendicular faces of the crystal, a rare situation, leading to the formation of helical/twisted and curled crystals.
Solid state transformations of different stoichiometric forms of an organic salt formed from 5-sulfosalicylic acid and hexamethylenetetramine upon dehydration and rehydration
Authors: Fu Qiang , Xu Xi-kun , Liu Bao-kai , Guo Fang
Published: February 2018

The reversible solid state transformations between the diverse forms (e.g. hydrous/anhydrous and different stoichiometries) of a salt formed from 5-sulfosalicylic acid (A) and hexamethylenetetramine (B) have been investigated.
Cooperativity between hydrogen- and halogen bonds: the case of selenourea
Authors: Ciancaleoni Gianluca
Published: February 2018

A combined experimental/theoretical investigation on the cooperativity between hydrogen- and halogen bonds is presented. In this study, it is shown that selenourea can interact at the same time with a benzoate anion and a polarized iodine, with the two interactions influencing and enhancing each other.
Hydrolysis of organometallic and metal–amide precursors: synthesis routes to oxo-bridged heterometallic complexes, metal-oxo clusters and metal oxide nanoparticles
Authors: Garden J. A. , Pike S. D.
Published: February 2018

Organometallic and metal amide reagents react with –OH groups to generate metal–oxygen connectivity, yielding metal-oxo heterobimetallics, clusters and nanoparticles.
Synthesis of platinum, palladium and rhodium complexes of α-aminophosphine ligands
Authors: Bálint Erika , Tajti Ádám , Tripolszky Anna , Keglevich György
Published: February 2018

This perspective summarizes the utilization of α-aminophosphines as monodentate and bidentate ligands in the synthesis of platinum, palladium and rhodium complexes.
Enhanced adsorption performance of aspartic acid intercalated Mg-Zn-Fe-LDH materials for arsenite
Authors: Lu Hongtao , Lu Tiantian , Zhang Hua , Qiu Yanling , Yin Daqiang , Zhu Zhiliang
Published: February 2018

Hydrophobic and hydrophilic amino acid intercalated layered double hydroxides were synthesized and evaluated, and Mg7-Zn1-Fe4-Asp-LDH exhibited high removal efficiency for arsenic.
Shining a light on the photo-sensitisation of organic–inorganic hybrid polyoxometalates
Authors: Cameron Jamie M. , Wales Dominic J. , Newton Graham N.
Published: February 2018

Approaches to the visible light photo-sensitisation of organic–inorganic hybrid polyoxometalates are presented and future trends discussed.
Selective adsorption of rare earth elements onto functionalized silica particles
Authors: Callura Jonathan C. , Perkins Kedar M. , Noack Clinton W. , Washburn Newell R. , Dzombak David A. , Karamalidis Athanasios K.
Published: February 2018

Silica adsorbents were grafted with REE-selective ligands and their lanthanide binding ability was evaluated in the presence of multiple competing ions.
Highly dispersed Mo-doped graphite carbon nitride: potential application as oxidation catalyst with hydrogen peroxide
Authors: Gonçalves Diogo A. F. , Alvim Raquel P. R. , Bicalho Hudson A. , Peres Anderson M. , Binatti Ildefonso , Batista Pablo F. R. , Teixeira Leonel S. , Resende Rodrigo R. , Lorençon Eudes
Published: February 2018

A novel Mo-doped g-C3N4 catalyst exhibits high efficiency for selective oxidation of organic substrates with H2O2 or TBHP.
Investigation on the metal binding sites of a putative Zn(ii) transporter in opportunistic yeast species Candida albicans
Authors: Bellotti Denise , Łoboda Dorota , Rowińska-Żyrek Magdalena , Remelli Maurizio
Published: February 2018

The protein fragment C4YJH2 of Candida albicans has the ability to tightly coordinate Zn(ii) at its C-terminal region by means of an evolutionarily well-conserved histidine-rich sequence.
Photo-induced dynamic processes in perovskite solar cells: the influence of perovskite composition in the charge extraction and the carrier recombination
Authors: Montcada Núria F. , Méndez Maria , Cho Kyung Taek , Nazeeruddin Mohammad Khaja , Palomares Emilio
Published: February 2018

We describe how the use of photo-induced charge extraction technique can be useful to study and understand the relationship between perovskite composition, ion reorganization process and solar cell efficiency.
The mechanism and universal scaling law of the contact line friction for the Cassie-state droplets on nanostructured ultrahydrophobic surfaces
Authors: Zhao Lei , Cheng Jiangtao
Published: February 2018

The MKT mechanism of contact line friction for Cassie-state water microdroplets on ultrahydrophobic surfaces is explored via MD simulations.
Tungsten diselenide for all-fiber lasers with the chemical vapor deposition method
Authors: Liu Wenjun , Liu Mengli , Yin Jinde , Chen Hao , Lu Wei , Fang Shaobo , Teng Hao , Lei Ming , Yan Peiguang , Wei Zhiyi
Published: February 2018

The laser induced damage threshold and modulation depth of SAs are prominently improved with WSe2 films.
The Curtius rearrangement: mechanistic insight and recent applications in natural product syntheses
Authors: Ghosh Arun K. , Sarkar Anindya , Brindisi Margherita
Published: February 2018

An extensive review on the Curtius reaction and its recent applications in the synthesis of bioactive natural products are reported.
Fast, irreversible modification of cysteines through strain releasing conjugate additions of cyclopropenyl ketones
Authors: Smith Natalee J. , Rohlfing Katarina , Sawicki Lisa A. , Kharkar Prathamesh M. , Boyd Samantha J. , Kloxin April M. , Fox Joseph M.
Published: February 2018

A method of cysteine alkylation using cyclopropenyl ketones is described.
The anionic ring-opening polymerization ofN-(methanesulfonyl)azetidine
Authors: Reisman Louis , Rowe Elizabeth A. , Liang Qiaoli , Rupar Paul A.
Published: February 2018

The first anionic ring-opening polymerization of an activated azetidine is reported.
Vinylidene-based polymers by Rh(i)-NHC catalyzed thiol–yne click polymerization: synthesis, characterization and post-polymerization modification
Authors: Funes-Hernando Daniel , Hermosilla Pablo , Vispe Eugenio , Di Giuseppe Andrea , Castarlenas Ricardo , Oro Luis A. , Pérez-Torrente Jesús J.
Published: February 2018

High molecular weight polymers by rhodium-catalyzed Markovnikov-selective alkyne polyhydrothiolation.
Poly-histidine grafting leading to fishbone-like architectures
Authors: Razzano Vincenzo , Paolino Marco , Reale Annalisa , Giuliani Germano , Donati Alessandro , Giorgi Gianluca , Artusi Roberto , Caselli Gianfranco , Visintin Michela , Makovec Francesco , Battiato Salvatore , Samperi Filippo , Villafiorita-Monteleone Francesca , Botta Chiara , Cappelli Andrea
Published: February 2018

A small series of Morita–Baylis–Hillman derivatives was synthesized and made to react with N-acetylhexahistidine to give polymeric materials characterized by the presence of biadduct residues.