bluuebunny/crossref_metadata_2025 huggingface dataset:
Differential IL-1β secretion by monocyte subsets is regulated by Hsp27 through modulating mRNA stability
Authors: Hadadi Eva , Zhang Biyan , Baidžajevas Kajus , Yusof Nurhashikin , Puan Kia Joo , Ong Siew Min , Yeap Wei Hseun , Rotzschke Olaf , Kiss-Toth Endre , Wilson Heather , Wong Siew Cheng
Published: December 2016

Monocytes play a central role in regulating inflammation in response to infection or injury, and during auto-inflammatory diseases. Human blood contains classical, intermediate and non-classical monocyte subsets that each express characteristic patterns of cell surface CD16 and CD14; each subset also has specific functional properties, but the mechanisms underlying many of their distinctive features are undefined. Of particular interest is how monocyte subsets regulate secretion of the apical pro-inflammatory cytokine IL-1β, which is central to the initiation of immune responses but is also implicated in the pathology of various auto-immune/auto-inflammatory conditions. Here we show that primary human non-classical monocytes, exposed to LPS or LPS + BzATP (3’-O-(4-benzoyl)benzyl-ATP, a P2X7R agonist), produce approx. 80% less IL-1β than intermediate or classical monocytes. Despite their low CD14 expression, LPS-sensing, caspase-1 activation and P2X7R activity were comparable in non-classical monocytes to other subsets: their diminished ability to produce IL-1β instead arose from 50% increased IL-1β mRNA decay rates, mediated by Hsp27. These findings identify the Hsp27 pathway as a novel therapeutic target for the management of conditions featuring dysregulated IL-1β production, and represent an advancement in understanding of both physiological inflammatory responses and the pathogenesis of inflammatory diseases involving monocyte-derived IL-1β.
The proteomic profile of whole and glandular saliva in healthy pain-free subjects
Authors: Jasim Hajer , Olausson Patrik , Hedenberg-Magnusson Britt , Ernberg Malin , Ghafouri Bijar
Published: December 2016

Determination of the variability in the salivary proteome is a prerequisite for the development of saliva as a diagnostic and prognostic tool in particular physiological states. In this context, it is important that technical variability induced by sample collection and processing is kept at minimum to be able to reproducibly assess variability in states of health and disease. In the current study, the proteome profile in unstimulated and stimulated whole, parotid and sublingual saliva was investigated using two-dimensional gel electrophoresis. Saliva samples were structurally collected from ten examined and characterized healthy individuals during the exactly same conditions. The results demonstrated that different collection methods provide clear differences in the snapshot of the salivary proteome and also in the relative amount of specific proteins. The variable nature of the salivary proteome suggests that different approaches may have to be adopted when studying its composition or its possible role as an indicator for particular physiological states. The results emphasize the importance of consistency when collecting saliva samples for proteomic analysis.
Revealing patterns of cultural transmission from frequency data: equilibrium and non-equilibrium assumptions
Authors: Crema Enrico R. , Kandler Anne , Shennan Stephen
Published: December 2016

A long tradition of cultural evolutionary studies has developed a rich repertoire of mathematical models of social learning. Early studies have laid the foundation of more recent endeavours to infer patterns of cultural transmission from observed frequencies of a variety of cultural data, from decorative motifs on potsherds to baby names and musical preferences. While this wide range of applications provides an opportunity for the development of generalisable analytical workflows, archaeological data present new questions and challenges that require further methodological and theoretical discussion. Here we examine the decorative motifs of Neolithic pottery from an archaeological assemblage in Western Germany, and argue that the widely used (and relatively undiscussed) assumption that observed frequencies are the result of a system in equilibrium conditions is unwarranted, and can lead to incorrect conclusions. We analyse our data with a simulation-based inferential framework that can overcome some of the intrinsic limitations in archaeological data, as well as handle both equilibrium conditions and instances where the mode of cultural transmission is time-variant. Results suggest that none of the models examined can produce the observed pattern under equilibrium conditions, and suggest. instead temporal shifts in the patterns of cultural transmission.
Cadmium(II) inhibition of human uracil-DNA glycosylase by catalytic water supplantation
Authors: Gokey Trevor , Hang Bo , Guliaev Anton B.
Published: December 2016

Toxic metals are known to inhibit DNA repair but the underlying mechanisms of inhibition are still not fully understood. DNA repair enzymes such as human uracil-DNA glycosylase (hUNG) perform the initial step in the base excision repair (BER) pathway. In this work, we showed that cadmium [Cd(II)], a known human carcinogen, inhibited all activity of hUNG at 100 μM. Computational analyses based on 2 μs equilibrium, 1.6 μs steered molecular dynamics (SMD), and QM/MM MD determined that Cd(II) ions entered the enzyme active site and formed close contacts with both D145 and H148, effectively replacing the catalytic water normally found in this position. Geometry refinement by density functional theory (DFT) calculations showed that Cd(II) formed a tetrahedral structure with D145, P146, H148, and one water molecule. This work for the first time reports Cd(II) inhibition of hUNG which was due to replacement of the catalytic water by binding the active site D145 and H148 residues. Comparison of the proposed metal binding site to existing structural data showed that D145:H148 followed a general metal binding motif favored by Cd(II). The identified motif offered structural insights into metal inhibition of other DNA repair enzymes and glycosylases.
Mid-infrared, super-flat, supercontinuum generation covering the 2–5 μm spectral band using a fluoroindate fibre pumped with picosecond pulses
Authors: Michalska Maria , Mikolajczyk Janusz , Wojtas Jacek , Swiderski Jacek
Published: December 2016

Broadband, mid-infrared supercontinuum generation in a step-index fluoroindate fibre is reported. By using ~70-picosecond laser pulses at 2.02 μm, provided by an optical parametric generator, a wide spectrum with a cut-off wavelength at 5.25 μm and a 5-dB bandwidth covering the entire 2–5 μm spectral interval has been demonstrated for the first time. The behaviour of the supercontinuum was investigated by changing the peak power and the wavelength of the pump pulses. This allowed the optimal pumping conditions to be determined for the nonlinear medium that was used. The optical damage threshold for the fluoroindate fibre was experimentally found to be ~200 GW/cm2.
Characterization of the Complete Mitochondrial Genome of Leucoma salicis (Lepidoptera: Lymantriidae) and Comparison with Other Lepidopteran Insects
Authors: Sun Yu-Xuan , Wang Lei , Wei Guo-Qing , Qian Cen , Dai Li-Shang , Sun Yu , Abbas Muhammad Nadeem , Zhu Bao-Jian , Liu Chao-Liang
Published: December 2016

The complete mitochondrial genome (mitogenome) ofLeucoma salicis(Lepidoptera: Lymantriidae) was sequenced and annotated. It is a circular molecule of 15,334 bp, containing the 37 genes usually present in insect mitogenomes. All protein-coding genes (PCGs) are initiated by ATN codons, other thancox1, which is initiated by CGA. Three of the 13 PCGs had an incomplete termination codon, T or TA, while the others terminated with TAA. The relative synonymous codon usage of the 13 protein-coding genes (PCGs) was consistent with those of published lepidopteran sequences. All tRNA genes had typical clover-leaf secondary structures, except for thetRNASer(AGN), in which the dihydrouridine (DHU) arm could not form a stable stem-loop structure. The A + T-rich region of 325 bp had several distinctive features, including the motif ‘ATAGA’ followed by an 18 bp poly-T stretch, a microsatellite-like (AT)7element, and an 11-bp poly-A present immediately upstream oftRNAMet. Relationships among 32 insect species were determined using Maximum Likelihood (ML), Neighbor Joining (NJ) and Bayesian Inference (BI) phylogenetic methods. These analyses confirm thatL. salicisbelongs to the Lymantriidae; and that Lymantriidae is a member of Noctuoidea, and is a sister taxon to Erebidae, Nolidae and Noctuidae, most closely related to Erebidae.
A simple and low-cost combustion method to prepare monoclinic VO2 with superior thermochromic properties
Authors: Cao Ziyi , Xiao Xiudi , Lu Xuanming , Zhan Yongjun , Cheng Haoliang , Xu Gang
Published: December 2016

In this approach, the VO2 nanoparticles have been successfully fabricated via combusting the low-cost precursor solution consisted of NH4VO3, C2H6O2 and C2H5OH. By the XRD, TEM and XPS analysis, it can be found that the synthetic monoclinic VO2 is single crystal and no impurity is defined. After dispersing the VO2 nanoparticles into the polymer, the solar modulation of VO2-based composite film is up to 12.5% with luminous transmission and haze around 62.2% and 0.5%, respectively. In other words, the composite films show high performance of thermochromic properties. This could open an efficient way to fabricate low-cost and large-scale VO2 (M) nanoparticles and thermochromic films.
Manufacture of patient-specific vascular replicas for endovascular simulation using fast, low-cost method
Authors: Kaneko Naoki , Mashiko Toshihiro , Ohnishi Taihei , Ohta Makoto , Namba Katsunari , Watanabe Eiju , Kawai Kensuke
Published: December 2016

Patient-specific vascular replicas are essential to the simulation of endovascular treatment or for vascular research. The inside of silicone replica is required to be smooth for manipulating interventional devices without resistance. In this report, we demonstrate the fabrication of patient-specific silicone vessels with a low-cost desktop 3D printer. We show that the surface of an acrylonitrile butadiene styrene (ABS) model printed by the 3D printer can be smoothed by a single dipping in ABS solvent in a time-dependent manner, where a short dip has less effect on the shape of the model. The vascular mold is coated with transparent silicone and then the ABS mold is dissolved after the silicone is cured. Interventional devices can pass through the inside of the smoothed silicone vessel with lower pushing force compared to the vessel without smoothing. The material cost and time required to fabricate the silicone vessel is about USD $2 and 24 h, which is much lower than the current fabrication methods. This fast and low-cost method offers the possibility of testing strategies before attempting particularly difficult cases, while improving the training of endovascular therapy, enabling the trialing of new devices, and broadening the scope of vascular research.
Relationship between handedness and joint involvement in rheumatoid arthritis
Authors: Yaku Ai , Hashimoto Motomu , Furu Moritoshi , Ito Hiromu , Yamakawa Noriyuki , Yamamoto Wataru , Fujii Takao , Matsuda Fumihiko , Mimori Tsuneyo , Terao Chikashi
Published: December 2016

Rheumatoid arthritis (RA) is characterized by autoimmune chronic joint inflammation, which is worsened by mechanical stress. It is still inconclusive whether joints on the right side or the dominant side get more damaged in RA since the limited number of patients analyzed in the previous study had made it difficult to separately analyze right-handed and left-handed patients. Here, we enrolled 334 RA patients, the biggest number of patients in studies to address this issue and separately analyzed right-handed and left-handed patients. As a result, we observed that joints on the dominant side got clinically and radiologically more involved in the right-handed patients (p ≤ 0.0030). Importantly, this tendency was also seen in the left-handed patients, while it was not statistically significant due to the small sample size. This tendency was observed in each component of clinical or radiological involvement. Thus, handedness influences the laterality of clinical and radiological joint involvement in RA.
Condensed-matter equation of states covering a wide region of pressure studied experimentally
Authors: Gordon Elijah E. , Köhler Jürgen , Whangbo Myung-Hwan
Published: December 2016

The relationships among the pressureP, volumeV, and temperatureTof solid-state materials are described by their equations of state (EOSs), which are often derived from the consideration of the finite-strain energy or the interatomic potential. These EOSs consist of typically three parameters to determine from experimentalP-V-Tdata by fitting analyses. In the empirical approach to EOSs, one either refines such fitting parameters or improves the mathematical functions to better simulate the experimental data. Despite over seven decades of studies on EOSs, none has been found to be accurate for all types of solids over the whole temperature and pressure ranges studied experimentally. Here we show that the simple empirical EOS,P = α1(PV) + α2(PV)2 + α3(PV)3, in which the pressurePis indirectly related to the volumeVthrough a cubic polynomial of the energy termPVwith three fitting parametersα1–α3, provides accurate descriptions for theP-vs-Vdata of condensed matter in a wide region of pressure studied experimentally even in the presence of phase transitions.
A hamster model for Marburg virus infection accurately recapitulates Marburg hemorrhagic fever
Authors: Marzi Andrea , Banadyga Logan , Haddock Elaine , Thomas Tina , Shen Kui , Horne Eva J. , Scott Dana P. , Feldmann Heinz , Ebihara Hideki
Published: December 2016

Marburg virus (MARV), a close relative of Ebola virus, is the causative agent of a severe human disease known as Marburg hemorrhagic fever (MHF). No licensed vaccine or therapeutic exists to treat MHF, and MARV is therefore classified as a Tier 1 select agent and a category A bioterrorism agent. In order to develop countermeasures against this severe disease, animal models that accurately recapitulate human disease are required. Here we describe the development of a novel, uniformly lethal Syrian golden hamster model of MHF using a hamster-adapted MARV variant Angola. Remarkably, this model displayed almost all of the clinical features of MHF seen in humans and non-human primates, including coagulation abnormalities, hemorrhagic manifestations, petechial rash, and a severely dysregulated immune response. This MHF hamster model represents a powerful tool for further dissecting MARV pathogenesis and accelerating the development of effective medical countermeasures against human MHF.
Patient-specific structural effects on hemodynamics in the ischemic lower limb artery
Authors: Xu Pengcheng , Liu Xin , Song Qi , Chen Guishan , Wang Defeng , Zhang Heye , Yan Li , liu Dan , Huang Wenhua
Published: December 2016

Lower limb peripheral artery disease is a prevalent chronic non-communicable disease without obvious symptoms. However, the effect of ischemic lower limb peripheral arteries on hemodynamics remains unclear. In this study, we investigated the variation of the hemodynamics caused by patient-specific structural artery characteristics. Computational fluid dynamic simulations were performed on seven lower limb (including superficial femoral, deep femoral and popliteal) artery models that were reconstructed from magnetic resonance imaging. We found that increased wall shear stress (WSS) was mainly caused by the increasing severity of stenosis, bending, and branching. Our results showed that the increase in the WSS value at a stenosis at the bifurcation was 2.7 Pa. In contrast, the isolated stenosis and branch caused a WSS increase of 0.7 Pa and 0.5 Pa, respectively. The WSS in the narrow popliteal artery was more sensitive to a reduction in radius. Our results also demonstrate that the distribution of the velocity and pressure gradient are highly structurally related. At last, Ultrasound Doppler velocimeter measured result was presented as a validation. In conclusion, the distribution of hemodynamics may serve as a supplement for clinical decision-making to prevent the occurrence of a morbid or mortal ischemic event.
Interstitial Cystitis-Associated Urinary Metabolites Identified by Mass-Spectrometry Based Metabolomics Analysis
Authors: Kind Tobias , Cho Eunho , Park Taeeun D. , Deng Nan , Liu Zhenqiu , Lee Tack , Fiehn Oliver , Kim Jayoung
Published: December 2016

This study on interstitial cystitis (IC) aims to identify a unique urine metabolomic profile associated with IC, which can be defined as an unpleasant sensation including pain and discomfort related to the urinary bladder, without infection or other identifiable causes. Although the burden of IC on the American public is immense in both human and financial terms, there is no clear diagnostic test for IC, but rather it is a disease of exclusion. Very little is known about the clinically useful urinary biomarkers of IC, which are desperately needed. Untargeted comprehensive metabolomic profiling was performed using gas-chromatography/mass-spectrometry to compare urine specimens of IC patients or health donors. The study profiled 200 known and 290 unknown metabolites. The majority of the thirty significantly changed metabolites before false discovery rate correction were unknown compounds. Partial least square discriminant analysis clearly separated IC patients from controls. The high number of unknown compounds hinders useful biological interpretation of such predictive models. Given that urine analyses have great potential to be adapted in clinical practice, research has to be focused on the identification of unknown compounds to uncover important clues about underlying disease mechanisms.
Genetically manipulated phages with improved pH resistance for oral administration in veterinary medicine
Authors: Nobrega Franklin L. , Costa Ana Rita , Santos José F. , Siliakus Melvin F. , van Lent Jan W. M. , Kengen Servé W. M. , Azeredo Joana , Kluskens Leon D.
Published: December 2016

Orally administered phages to control zoonotic pathogens face important challenges, mainly related to the hostile conditions found in the gastrointestinal tract (GIT). These include temperature, salinity and primarily pH, which is exceptionally low in certain compartments. Phage survival under these conditions can be jeopardized and undermine treatment. Strategies like encapsulation have been attempted with relative success, but are typically complex and require several optimization steps. Here we report a simple and efficient alternative, consisting in the genetic engineering of phages to display lipids on their surfaces. Escherichia coli phage T7 was used as a model and the E. coli PhoE signal peptide was genetically fused to its major capsid protein (10 A), enabling phospholipid attachment to the phage capsid. The presence of phospholipids on the mutant phages was confirmed by High Performance Thin Layer Chromatography, Dynamic Light Scattering and phospholipase assays. The stability of phages was analysed in simulated GIT conditions, demonstrating improved stability of the mutant phages with survival rates 102–107 pfu.mL−1 higher than wild-type phages. Our work demonstrates that phage engineering can be a good strategy to improve phage tolerance to GIT conditions, having promising application for oral administration in veterinary medicine.
Biological characteristics comparison of HBV rtA181T mutants with truncated or substituted HBsAg expression in vitro and in vivo model systems
Authors: Zhou Ling-Yun , Chen En-Qiang , Wang Meng-Lan , Chen Lan-Lan , Liu Cui-Ping , Zeng Fan , Tang Hong
Published: December 2016

The hepatitis B virus(HBV) polymerase rtA181T mutation is selected during long-term antiviral therapy. As the polymerase gene completely overlaps with the envelope (S) gene, HBV rtA181T mutation also carries sW172 mutations. In this study, we investigated whether there were biological differences between rtA181T/sW172* (coding truncated HBsAg) and rtA181T/sW172L (coding substituted HBsAg) mutants. In cell experiments, a slight decline of viral replication was observed in both two mutants as compared to wild-type strains, but the levels of supernatant HBsAg and HBV DNA in rtA181T/sW172* were significantly lower than those in rtA181T/sW172L transfected cells. In animal experiments, we were amazed to find that viral replication in rtA181T/sW172* mutant increased and maintained significantly longer than that in rtA181T/sW172L mutant, while no significant difference was observed between rtA181T/sW172L and wild-type strains. Compared with wild-type strains, there were intracellular accumulations of HBsAg and HBcAg in rtA181/sW172* but none in rtA181/sW172L mutant strains. Importantly, we also found that truncated HBsAg could increase the activity of HBV core promoter, but substituted HBsAg could not. In summary, the characteristics of above two rtA181T mutants mentioned above were significantly different, and it is necessary and important for us to distinguish sW172* truncated mutation from sW172L substituted mutation.
Altered systemic bile acid homeostasis contributes to liver disease in pediatric patients with intestinal failure
Authors: Xiao Yong-Tao , Cao Yi , Zhou Ke-Jun , Lu Li-Na , Cai Wei
Published: December 2016

Intestinal failure (IF)-associated liver disease (IFALD), as a major complication, contributes to significant morbidity in pediatric IF patients. However, the pathogenesis of IFALD is still uncertain. We here investigate the roles of bile acid (BA) dysmetabolism in the unclear pathogenesis of IFALD. It found that the histological evidence of pediatric IF patients exhibited liver injury, which was characterized by liver bile duct proliferation, inflammatory infiltration, hepatocyte apoptosis and different stages of fibrosis. The BA compositions were altered in serum and liver of pediatric IF patients, as reflected by a primary BA dominant composition. In IF patients, the serum FGF19 levels decreased significantly, and were conversely correlated with ileal inflammation grades (r = −0.50, p < 0.05). In ileum, the inflammation grades were inversely associated with farnesoid X receptor (FXR) expression (r = −0.55, p < 0.05). In liver, the expression of induction of the rate-limiting enzyme in bile salt synthesis, cytochrome P450 7a1 (CYP7A1) increased evidently. In conclusion, ileum inflammation decreases FXR expression corresponding to reduce serum FGF19 concentration, along with increased hepatic bile acid synthesis, leading to liver damages in IF patients.
Critical evaluation of spectral information of benchtop vs. portable near-infrared spectrometers: quantum chemistry and two-dimensional correlation spectroscopy for a better understanding of PLS regression models of the rosmarinic acid content in Rosmarini folium
Authors: Kirchler Christian G. , Pezzei Cornelia K. , Beć Krzysztof B. , Mayr Sophia , Ishigaki Mika , Ozaki Yukihiro , Huck Christian W.
Published: December 2016

We show the importance of monitoring the performances of available NIR-spectrometers in every analytical area.
Effect of the lipid II sugar moiety on bacterial transglycosylase: the 4-hydroxy epimer of lipid II is a TGase inhibitor
Authors: Chen Kuo-Ting , Lin Cheng-Kun , Guo Chih-Wei , Chang Yi-Fan , Hu Chia-Ming , Lin Hsiao-Han , Lai Yuting , Cheng Ting-Jen R. , Cheng Wei-Chieh
Published: December 2016

Flipping of this hydroxyl group dramatically changes the molecular character from a TG substrate to inhibitor!
Discrimination of alkyl and aromatic amine vapors using TTF–TCNQ based chemiresistive sensors
Authors: Wang Chen , Wu Na , Jacobs Daniel L. , Xu Miao , Yang Xiaomei , Zang Ling
Published: December 2016

Chemiresistors based on TTF–TCNQ microfibers can discriminate alkyl and aromatic amine vapors through the dramatic difference in signal recovery kinetics.
Aptamer-tagged DNA origami for spatially addressable detection of aflatoxin B1
Authors: Lu Zhisong , Wang Ying , Xu Dan , Pang Lei
Published: December 2016

We have developed a DNA origami-based platform for detecting aflatoxin B1 for the first time with the assistance of aptamer probes and its complementary ssDNA-modified gold nanoparticles.
A sulfonated poly(arylene ether ketone)/polyoxometalate–graphene oxide composite: a highly ion selective membrane for all vanadium redox flow batteries
Authors: Abdul Aziz Md. , Oh Kwangjin , Shanmugam Sangaraju
Published: December 2016

The ultra-highly ion-selective SPAEK/PW–mGO membrane is explored for the first time for VRB applications and exhibits superior performance to the pristine SPAEK membrane.
Photoswitching adsorption selectivity in a diarylethene–azobenzene MOF
Authors: Fan Cong Bin , Liu Zhi Qiang , Gong Le Le , Zheng An Min , Zhang Le , Yan Chang Sheng , Wu Hui Qiong , Feng Xue Feng , Luo Feng
Published: December 2016

The first photoactive MOF composed of both azobenzene and diarylethene units is reported and used to modulate adsorption selectivityvialight.
The synergistic effect achieved by combining different nitrogen-doped carbon shells for high performance capacitance
Authors: Hu Jiangtao , Yang Jie , Duan Yandong , Liu Chaokun , Tang Hanting , Lin Lingpiao , Lin Yuan , Chen Haibiao , Pan Feng
Published: December 2016

The superior capacitance performance was achieved by a mixture of two types of ellipsoid nitrogen-doped hollow carbon shells.
Rotaxane probes for protease detection by 129Xe hyperCEST NMR
Authors: Slack Clancy C. , Finbloom Joel A. , Jeong Keunhong , Bruns Carson J. , Wemmer David E. , Pines Alexander , Francis Matthew B.
Published: December 2016

We report on the design and implementation of a cucurbit[6]uril rotaxane probe for the detection of matrix metalloproteases by Xe hyperCEST NMR.
Zwitterionic BODIPYs with large stokes shift: small molecular biomarkers for live cells
Authors: Sekhar Adiki Raja , Sariki Santhosh Kumar , Reddy R. V. Ramana , Bisai Alakesh , Sahu Pushpendra Kumar , Tomar Raghuvir S. , Sankar Jeyaraman
Published: December 2016

Two novel first examples of zwitterionic BODIPYs have been identified as promising imaging agents for granules inside live yeast cells.
Increased solubility and fiber spinning of graphenide dispersions aided by crown-ethers
Authors: Jiang Chengmin , Peng Zhiwei , de los Reyes Carlos , Young Colin C. , Tsentalovich Dmitri E. , Jamali Vida , Ajayan Pulickel M. , Tour James M. , Pasquali Matteo , Martí Angel A.
Published: December 2016

Graphenide solutions in NMP have been prepared by dispersing potassium intercalated graphite with the assistance of 18-crown-6.
An anionic nucleophilic d4 carbyne complex
Authors: Hill Anthony F. , Kong Richard Y.
Published: December 2016

The reaction of the methylidyne complex [W(CH)Br(CO)2(dcpe)] (dcpe = 1,2-bis(dicyclohexylphosphino)ethane) with tBuLi affords the intermediate anionic neopentylidyne complex Li[W(CtBu)(CO)2(dcpe)] which acts as a metal-based nucleophile towards tBuCl, tBuBr, Ph2E2 (E = S, Se, Te) and ClSnMe3 to afford the new carbyne complexes [W(CtBu)(X)(CO)2(dcpe)] (X = Cl, Br, EPh, SnMe3).
Diffusive escape through a narrow opening: new insights into a classic problem
Authors: Grebenkov Denis S. , Oshanin Gleb
Published: December 2016

We study the mean first exit time (Tε) of a particle diffusing in a circular or a spherical micro-domain with an impenetrable confining boundary containing a small escape window (EW) of an angular sizeε.
Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime
Authors: Denis-Alpizar Otoniel , Bemish Raymond J. , Meuwly Markus
Published: December 2016

Rate coefficients for the NO(2Π) + N(4S) reaction at high temperatures from quasiclassical trajectories using MRCI+Q PESs of the lowest triplet states.
Fragmentation of KrN+ clusters after electron impact ionization. Short-time dynamics simulations and approximate multi-scale treatment
Authors: Janeček Ivan , Naar Pavel , Stachoň Martin , Gadea Florent Xavier , Kalus René
Published: December 2016

Post-ionization fragmentation of small ionic krypton clusters, KrN+ (N = 3–13), has been investigated using a semiclassical non-adiabatic dynamics approach with inclusion of electronic quantum decoherence, and compared with experiment.
Freestanding MoO2/Mo2C imbedded carbon fibers for Li-ion batteries
Authors: Li Hongqin , Ye Haijun , Xu Zheng , Wang Chuanyi , Yin Jiao , Zhu Hui
Published: December 2016

Flexible and freestanding MoO2/Mo2C ICFs have been synthesized via an integrated procedure. The MoO2/Mo2C ICFs derived from phosphomolybdic acid presented more highly porous structures than those derived from molybdic acid, resulting in an enhanced energy storage performance for lithium ion batteries.
Photovoltaic mixed-cation lead mixed-halide perovskites: links between crystallinity, photo-stability and electronic properties
Authors: Rehman Waqaas , McMeekin David P. , Patel Jay B. , Milot Rebecca L. , Johnston Michael B. , Snaith Henry J. , Herz Laura M.
Published: December 2016

We establish compositional effects on stability, crystallinity, charge-carrier life times and mobilities in mixed-cation lead iodide-bromide perovskites as band gap tunable materials for multi-junction photovoltaic cells.
Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling
Authors: Moslin R. , Gardner D. , Santella J. , Zhang Y. , Duncia J. V. , Liu C. , Lin J. , Tokarski J. S. , Strnad J. , Pedicord D. , Chen J. , Blat Y. , Zupa-Fernandez A. , Cheng L. , Sun H. , Chaudhry C. , Huang C. , D'Arienzo C. , Sack J. S. , Muckelbauer J. K. , Chang C. , Tredup J. , Xie D. , Aranibar N. , Burke J. R. , Carter P. H. , Weinstein D. S.
Published: December 2016

Synthesis and SAR of selective ligands of the pseudokinase domain of the Janus kinase (JAK) TYK2 are first reported herein.
Glyoxalbis(2-methylmercaptoanil) complexes of nickel and ruthenium: radical versus non-radical states
Authors: Saha Pinaki , Samanta Debasish , Ghosh Prasanta
Published: December 2016

The molecular and electronic structures of nickel(ii) and ruthenium(ii) complexes of glyoxalbis(2-methylmercaptoanil) and their reduced and oxidized analogues are reported.
Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analogues
Authors: Vásquez-Espinal Alejandro , Poater Jordi , Solà Miquel , Tiznado William , Islas Rafael
Published: December 2016

The isoelectronic substitution principle has been employed in the [OsCl2(SC3H3)(PH3)2]+ complex, generating a new set of complexes, where C has been replaced by B− and/or N+.
Effect of carbazole functionalization with a spacer moiety in the phenanthroimidazole bipolar ligand in a europium(iii) complex on its luminescence properties: combined experimental and theoretical study
Authors: Rajamouli Boddula , Sivakumar Vaidyanthan
Published: December 2016

A carbazole functionalized phenanthroimidazole based bipolar ligand consisting of a β-diketonate Eu(iii) complex shows efficient energy transfer and QE (11.5%) with appropriate CIE color coordinates (x = 0.66, y = 0.33).
Fine tuning of compact ZnO blocking layers for enhanced photovoltaic performance in ZnO based DSSCs: a detailed insight using β recombination, EIS, OCVD and IMVS techniques
Authors: Sasidharan Swetha , Soman Suraj , Pradhan Sourava Chandra , Unni K. N. Narayanan , Mohamed Abdul Azeez Peer , Nair Balagopal Narayanan , Saraswathy Hareesh Unnikrishnan Nair
Published: December 2016

Ultrathin ZnO BLs preventing recombination enhancing photovoltaic performance.
Correction: Optimization of ionic liquid based dispersive liquid–liquid microextraction combined with dispersive micro-solid phase extraction for the spectrofluorimetric determination of sulfasalazine in aqueous samples by response surface methodology
Authors: Sadeghi Susan , Oliaei Samieh
Published: December 2016

Correction for ‘Optimization of ionic liquid based dispersive liquid–liquid microextraction combined with dispersive micro-solid phase extraction for the spectrofluorimetric determination of sulfasalazine in aqueous samples by response surface methodology’ by Susan Sadeghi et al., RSC Adv., 2016, 6, 113551–113560.
Color tunable dual-phase transparent glass ceramics for warm white light-emitting diodes
Authors: Chen Daqin , Xu Wei , Zhou Yang , Zhong Jiasong , Li Shichen
Published: December 2016

Currently, Ce3+:Y3Al5O12phosphor converted white light-emitting diodes suffer from a deficiency of adequate red components and easy aging of the organic silicone matrix.
Lamins and metabolism
Authors: Charar Chayki , Gruenbaum Yosef
Published: December 2016

Lamins are nuclear intermediate filaments (IFs) with important roles in most nuclear activities, including nuclear organization and cell-cycle progression. Mutations in human lamins cause over 17 different diseases, termed laminopathies. Most of these diseases are autosomal dominant and can be roughly divided into four major groups: muscle diseases, peripheral neuronal diseases, accelerated aging disorders and metabolic diseases including Dunnigan type familial partial lipodystrophy (FLPD), acquired partial lipodystrophy (APL) and autosomal dominant leucodystrophy. Mutations in lamins are also associated with the metabolic syndrome (MS). Cells derived from patients suffering from metabolic laminopathies, as well as cells derived from the corresponding animal models, show a disruption of the mechanistic target of rapamycin (mTOR) pathway, abnormal autophagy, altered proliferative rate and down-regulation of genes that regulate adipogenesis. In addition, treating Hutchinson–Gilford progeria syndrome (HGPS) cells with the mTOR inhibitor rapamycin improves their fate. In this review, we will discuss the ways by which lamin genes are involved in the regulation of cell metabolism.
Metabolism of bile acids in the post-prandial state
Authors: Fiamoncini Jarlei , Curi Rui , Daniel Hannelore
Published: December 2016

The modulation of energy expenditure by dietary administration of cholic acid in mice promoted interest in studying bile acid(s) (BA) as adjuvants in the treatment of metabolic diseases such as obesity and diabetes. Bile acids can modulate intermediary metabolism by acting directly on nuclear as well as G-protein-coupled receptors or indirectly through changes in gut microbiota. Despite the potential of BA to affect intermediary metabolism, plasma kinetics and changes in individual BA in blood in the post-prandial state have been neglected for a long time. Minutes after ingestion of a meal (or a glucose challenge), the plasma BA concentration increases as a result of the secretion of bile into the duodenum, followed by intestinal absorption and a systemic circulation spillover. A large inter-individual variability of post-prandial kinetics of plasma BA is documented. Factors such as gender, diet composition, circadian oscillations, and individual capacities for the synthesis and transport of BA play important roles in determining this variability and are discussed in the present short review in light of new findings.
Location‐based coverage and capacity analysis of a two tier HetNet
Authors: Pervez Muhammad Mussawer , Abbas Ziaul Haq , Muhammad Fazal , Jiao Lei
Published: December 2016

Stochastic geometry tool is an accurate and tractable approach to analyse the performance characteristics of heterogeneous networks (HetNets) with unplanned deployment of base stations (BSs). In this study, the authors analyse the downlink coverage and capacity by taking into account the separation between the macro BS (MBS) and small BSs (SBSs) in a HetNet. MBSs, SBSs, and users are spatially distributed as independent Poisson point processes. The whole space is divided into inner and outer subspaces around the MBSs and a typical user is assumed to be in outer subspace. Analysis on the typical user in the outer subspace incorporates the effect of distance of SBSs from MBS. They derive the expressions for the coverage probability of an outer subspace typical user from SBS and MBS. They also derive the expressions for rate coverage of an outer subspace typical user from SBS and MBS. These metrics are analysed with varying inner subspace radius to incorporate the effect of BSs separation. Simulation results show that SBSs away from MBS in the coverage region of MBS provide good performance to their associated users in terms of coverage probability and rate coverage.
Buckling analysis of a cantilever single‐walled carbon nanotube embedded in an elastic medium with an attached spring
Authors: Yayli Mustafa Özgür
Published: December 2016

The buckling analysis of a cantilever single‐walled carbon nanotube embedded in an elastic medium with an attached spring is researched. The effects of axial compression load, attached spring, small size and surrounding elastic medium are taken into account at the same time. Theoretical formulation is carried out on the basis of the Bernoulli–Euler beam theory in conjunction with Eringen's non‐local elasticity theory. Fourier sine series is selected for the simulation of single‐walled carbon nanotube deflections. Winkler elastic foundation type is used to simulate the interaction between single‐walled carbon nanotube and elastic medium. 2 × 2 coefficient matrix is derived with the aid of applying Stokes’ transformation to corresponding non‐local boundary conditions. The critical buckling loads are calculated by using this coefficient matrix. Different validation studies are performed to endorse and corroborate the usefulness of the presented analytical method.
Health-Related Behaviour Among Children of Childhood Cancer Survivors in Germany
Authors: Balcerek M. , Schuster T. , Korte E. , Seidel J. , Schilling R. , Hölling H. , Borgmann-Staudt A.
Published: December 2016

Purpose: Childhood cancer survivors fear that previous therapy could not only impair their own but also their children’s health. We examined whether health-related behaviour in children of childhood cancer survivors differs from the general population.

Methods: Our first nationwide survey wave (2013–2014) surveyed offspring health in 396 German childhood cancer survivors known to have a child of their own. Answers about health behaviour were analysed using descriptive statistics. Data were collected for 418 offspring and 394 could be integrated for matched-pair analyses with data from the German general population (KIGGS, n=17 641).

Results: Teeth-cleaning routine, body-mass-index or subjective body image evaluation by parents were no different from children in the general population. Parents who included a cancer survivor smoked less in the presence of their children (p=0.01). During pregnancy, mothers in cancer survivor parent pairs abstained from drinking alcohol more often (p=0.01) and smoked less (p=0.05). While the calculated effect sizes (Phi) were generally low (0.135–0.247), children from cancer survivors played less outdoors than peers did (p=0.01). Boys participated in sports outside a club more often (p=0.05) and watched less TV on weekdays (p=0.01) and girls spent more time on the computer during weekdays than peers did (p=0.01).

Conclusions: This study provides the first data for health-related behaviour in cancer survivors’ offspring and sheds light on differences to parenting in the general population. Multivariate analyses in a larger study population are needed to relate these differences to fear issues in cancer survivors.
Electric potential invariants and ions-in-molecules effective potentials for molecular Rydberg states
Authors: Coy Stephen L. , Grimes David D. , Zhou Yan , Field Robert W. , Wong Bryan M.
Published: December 2016

The dependence of multipole moments and polarizabilities on external fields appears in many applications including biomolecular molecular mechanics, optical non-linearity, nanomaterial calculations, and the perturbation of spectroscopic signatures in atomic clocks. Over a wide range of distances, distributed multipole and polarizability potentials can be applied to obtain the variation of atom-centered atoms-in-molecules electric properties like bonding-quenched polarizability. For cylindrically symmetric charge distributions, we examine single-center and atom-centered effective polarization potentials in a non-relativistic approximation for Rydberg states. For ions, the multipole expansion is strongly origin-dependent, but we note that origin-independent invariants can be defined. The several families of invariants correspond to optimized representations differing by origin and number of terms. Among them, a representation at the center of dipole polarizability optimizes the accuracy of the potential with terms through 1/r4. We formulate the single-center expansion in terms of polarization-modified effective multipole moments, defining a form related to the source-multipole expansion of Brink and Satchler. Atom-centered potentials are an origin independent alternative but are limited both by the properties allowed at each center and by the neglected effects like bond polarizability and charge flow. To enable comparisons between single-center effective potentials in Cartesian or spherical form and two-center effective potentials with differing levels of mutual induction between atomic centers, we give analytical expressions for the bond-length and origin-dependence of multipole and polarizability terms projected in the multipole and polarizability expansion of Buckingham. The atom-centered potentials can then be used with experimental data and ab initio calculations to estimate atoms-in-molecules properties. Some results are given for BaF+ and HF showing the utility and limitations of the approach. More detailed results on X 1Σ+ CaF+ are published separately.
The minimal flow unit in complex turbulent flows
Authors: Hsieh A. , Biringen S.
Published: December 2016

Direct numerical simulations of spanwise-rotating periodic turbulent channel flow were conducted for three rotation numbers: Rob = 0, 0.2, and 0.5 at a Reynolds number of 8000 based on laminar centerline mean velocity. An additional simulation was conducted at a Reynolds number of 27 000 and rotation number Rob = 0.2 to study higher-Reynolds number effects. In order to determine the proper computational box size for a minimal flow unit (MFU) at Rob = 0.5, spanwise arrays of Taylor–Gortler vortices in the highly turbulent pressure region were examined and complete realization of the vortices was demonstrated to be necessary for accurate MFU turbulence statistics requiring a minimum spanwise domain length Lz = π. An equivalent MFU model produced similar results for Rob = 0.2 but demonstrated decreased accuracy for the higher-Reynolds number simulation. Analysis of pressure statistics also showed that the MFU model could accurately approximate mean pressure but not fluctuating pressure distributions across the channel. For higher-order statistics in the pressure region with rotation, the MFU model demonstrated good agreement with the full simulations. In the suction region, the MFU model with rotation failed to capture intermittent extreme-amplitude fluctuations, resulting in poor accuracy for higher-order statistics.
Influence of grain size and exchange interaction on the LLB modeling procedure
Authors: Vogler Christoph , Abert Claas , Bruckner Florian , Suess Dieter , Praetorius Dirk
Published: December 2016

Reliably predicting bit-error rates in realistic heat-assisted magnetic recording simulations is a challenging task. Integrating the Landau-Lifshitz-Bloch (LLB) equation, within a coarse graining approach, can reduce the computational effort to determine the magnetization dynamics in the vicinity of the Curie temperature, compared to solving the atomistic Landau-Lifshitz-Gilbert equation. If the aim is that the dynamics of both approaches coincide, temperature dependent material functions, such as the zero-field equilibrium magnetization as well as the parallel and normal susceptibilities, must be modeled carefully in order to use them as input in the LLB equation. We present an extensive study on how these functions depend on grain size and exchange interactions. We show that, if the size or the exchange constant of a reference grain is modified, the material functions can be scaled, according to the changed Curie temperature, yielding negligible errors. This is shown to be valid for volume changes of up to ±40% and variations of the exchange constant of up to ±10%. Besides the temperature dependent material curves, computed switching probabilities also agree well with probabilities separately determined for each system. Our study suggests that there is no need to recalculate the required LLB input functions for each particle. Within the presented limits, it is sufficient to scale them to the Curie temperature of the altered system.
MIDOT: A novel probe for monitoring high-current flat transmission lines
Authors: Omar K. , Novac B. M. , Graneau N. , Senior P. , Smith I. R. , Sinclair M.
Published: December 2016

A novel inductive probe, termed MIDOT, was developed for monitoring high-current flat transmission lines. While being inexpensive the probe does not require calibration, is resistant to both shock waves and temperature variations, and it is easy to manufacture and mount. It generates strong output signals that are relatively easy to interpret and has a detection region limited to a pre-defined part of the transmission line. The theoretical background related to the MIDOT probes, together with their practical implementation in both preliminary experimentation and high-current tests, is also presented in the paper. The novel probe can be used to benchmark existing 2D numerical codes used in calculating the current distribution inside the conductors of a transmission line but can also easily detect an early movement of a transmission line component. The probe can also find other applications, such as locating the position of a pulsed current flowing through a thin wire.
The determination of ionic transport properties at high pressures in a diamond anvil cell
Authors: Wang Qinglin , Liu Cailong , Han Yonghao , Gao Chunxiao , Ma Yanzhang
Published: December 2016

A two-electrode configuration was adopted in an in situ impedance measurement system to determine the ionic conductivity at high pressures in a diamond anvil cell. In the experimental measurements, Mo thin-films were specifically coated on tops of the diamond anvils to serve as a pair of capacitance-like electrodes for impedance spectrum measurements. In the spectrum analysis, a Warburg impedance element was introduced into the equivalent circuit to reveal the ionic transport property among other physical properties of a material at high pressures. Using this method, we were able to determine the ionic transport character including the ionic conductivity and the diffusion coefficient of a sodium azide solid to 40 GPa.