bluuebunny/crossref_metadata_2025 huggingface dataset:
Torque-induced precession of bacterial flagella
Authors: Shimogonya Yuji , Sawano Yoichiro , Wakebe Hiromichi , Inoue Yuichi , Ishijima Akihiko , Ishikawa Takuji
Published: December 2015

The bacterial flagellar motor is an ion-driven rotary machine in the cell envelope of bacteria. Using a gold nanoparticle as a probe, we observed the precession of flagella during rotation. Since the mechanism of flagella precession was unknown, we investigated it using a combination of full simulations, theory and experiments. The results show that the mechanism can be well explained by fluid mechanics. The validity of our theory was confirmed by our full simulation, which was utilized to predict both the filament tilt angle and motor torque from experimental flagellar precession data. The knowledge obtained is important in understanding mechanical properties of the bacterial motor and hook.
Localization and quantification of intramuscular damage using statistical parametric mapping and skeletal muscle parcellation
Authors: Fouré Alexandre , Le Troter Arnaud , Guye Maxime , Mattei Jean-Pierre , Bendahan David , Gondin Julien
Published: December 2015

In the present study, we proposed an original and robust methodology which combines the spatial normalization of skeletal muscle images, the statistical parametric mapping (SPM) analysis and the use of a specific parcellation in order to accurately localize and quantify the extent of skeletal muscle damage within the four heads of thequadriceps femoris. T2maps of thigh muscles were characterized before, two (D2) and four (D4) days after 40 maximal isometric electrically-evoked contractions in 25 healthy young males. On the basis of SPM analysis of coregistrated T2maps, the alterations were similarly detected at D2 and D4 in the superficial and distal regions of thevastus medialis(VM) whereas the proportion of altered muscle was higher in deep muscle regions of thevastus lateralisat D4 (deep: 35 ± 25%, superficial: 23 ± 15%) as compared to D2 (deep: 18 ± 13%, superficial: 17 ± 13%). The present methodology used for the first time on skeletal muscle would be of utmost interest to detect subtle intramuscular alterations not only for the diagnosis of muscular diseases but also for assessing the efficacy of potential therapeutic interventions and clinical treatment strategies.
Developmental genes significantly afflicted by aberrant promoter methylation and somatic mutation predict overall survival of late-stage colorectal cancer
Authors: An Ning , Yang Xue , Cheng Shujun , Wang Guiqi , Zhang Kaitai
Published: December 2015

Carcinogenesis is an exceedingly complicated process, which involves multi-level dysregulations, including genomics (majorly caused by somatic mutation and copy number variation), DNA methylomics and transcriptomics. Therefore, only looking into one molecular level of cancer is not sufficient to uncover the intricate underlying mechanisms. With the abundant resources of public available data in the Cancer Genome Atlas (TCGA) database, an integrative strategy was conducted to systematically analyze the aberrant patterns of colorectal cancer on the basis of DNA copy number, promoter methylation, somatic mutation and gene expression. In this study, paired samples in each genomic level were retrieved to identify differentially expressed genes with corresponding genetic or epigenetic dysregulations. Notably, the result of gene ontology enrichment analysis indicated that the differentially expressed genes with corresponding aberrant promoter methylation or somatic mutation were both functionally concentrated upon developmental process, suggesting the intimate association between development and carcinogenesis. Thus, by means of random walk with restart, 37 significant development-related genes were retrieved from a priori-knowledge based biological network. In five independent microarray datasets, Kaplan–Meier survival and Cox regression analyses both confirmed that the expression of these genes was significantly associated with overall survival of Stage III/IV colorectal cancer patients.
Long-term Autophagy and Nrf2 Signaling in the Hippocampi of Developing Mice after Carbon Ion Exposure
Authors: Ye Fei , Zhao Ting , Liu Xiongxiong , Jin Xiaodong , Liu Xinguo , Wang Tieshan , Li Qiang
Published: December 2015

To explore charged particle radiation-induced long-term hippocampus damage, we investigated the expression of autophagy and antioxidant Nrf2 signaling-related proteins in the mouse hippocampus after carbon ion radiation. Heads of immature female Balb/c mice were irradiated with carbon ions of different LETs at various doses. Behavioral tests were performed on the mice after maturation. Acute and chronic expression of LC3-II, p62/SQSTM1, nuclear Nrf2, activated caspase-3 and the Bax/Bcl-2 ratio were measured in the hippocampi. Secondary X-ray insult was adopted to amplify potential damages. Long-term behavioral changes were observed in high-LET carbon ion-irradiated mice. There were no differences in the rates of LC3-II induction and p62/SQSTM1 degradation compared to the control group regardless of whether the mice received the secondary X-ray insult. A high nuclear Nrf2 content and low apoptosis level in hippocampal cells subjected to secondary X-rays were observed for the mice exposed to relatively low-LET carbon ions. Therefore, carbon ion exposure in the immature mouse led to an LET-dependent behavioral change after maturation. Although autophagy was intact, the persistently high nuclear Nrf2 content in the hippocampus might account for the unchanged behavioral pattern in mice exposed to the relatively low-LET carbon ions and the subsequent increased radioresistance of the hippocampus.
Novel kinase fusion transcripts found in endometrial cancer
Authors: Tamura Ryo , Yoshihara Kosuke , Yamawaki Kaoru , Suda Kazuaki , Ishiguro Tatsuya , Adachi Sosuke , Okuda Shujiro , Inoue Ituro , Verhaak Roel G. W. , Enomoto Takayuki
Published: December 2015

Recent advances in RNA-sequencing technology have enabled the discovery of gene fusion transcripts in the transcriptome of cancer cells. However, it remains difficult to differentiate the therapeutically targetable fusions from passenger events. We have analyzed RNA-sequencing data and DNA copy number data from 25 endometrial cancer cell lines to identify potential therapeutically targetable fusion transcripts and have identified 124 high-confidence fusion transcripts, of which 69% are associated with gene amplifications. As targetable fusion candidates, we focused on three in-frame kinase fusion transcripts that retain a kinase domain (CPQ-PRKDC, CAPZA2-MET and VGLL4-PRKG1). We detected only CPQ-PRKDC fusion transcript in three of 122 primary endometrial cancer tissues. Cell proliferation of the fusion-positive cell line was inhibited by knocking down the expression of wild-type PRKDC but not by blocking the CPQ-PRKDC fusion transcript expression. Quantitative real-time RT-PCR demonstrated that the expression of the CPQ-PRKDC fusion transcript was significantly lower than that of wild-type PRKDC, corresponding to a low transcript allele fraction of this fusion, based on RNA-sequencing read counts. In endometrial cancers, the CPQ-PRKDC fusion transcript may be a passenger aberration related to gene amplification. Our findings suggest that transcript allele fraction is a useful predictor to find bona-fide therapeutic-targetable fusion transcripts.
Gene map of large yellow croaker (Larimichthys crocea) provides insights into teleost genome evolution and conserved regions associated with growth
Authors: Xiao Shijun , Wang Panpan , Zhang Yan , Fang Lujing , Liu Yang , Li Jiong-Tang , Wang Zhi-Yong
Published: December 2015

The genetic map of a species is essential for its whole genome assembly and can be applied to the mapping of important traits. In this study, we performed RNA-seq for a family of large yellow croakers (Larimichthys crocea) and constructed a high-density genetic map. In this map, 24 linkage groups comprised 3,448 polymorphic SNP markers. Approximately 72.4% (2,495) of the markers were located in protein-coding regions. Comparison of the croaker genome with those of five model fish species revealed that the croaker genome structure was closer to that of the medaka than to the remaining four genomes. Because the medaka genome preserves the teleost ancestral karyotype, this result indicated that the croaker genome might also maintain the teleost ancestral genome structure. The analysis also revealed different genome rearrangements across teleosts. QTL mapping and association analysis consistently identified growth-related QTL regions and associated genes. Orthologs of the associated genes in other species were demonstrated to regulate development, indicating that these genes might regulate development and growth in croaker. This gene map will enable us to construct the croaker genome for comparative studies and to provide an important resource for selective breeding of croaker.
Sequence and gene expression evolution of paralogous genes in willows
Authors: Harikrishnan Srilakshmy L. , Pucholt Pascal , Berlin Sofia
Published: December 2015

Whole genome duplications (WGD) have had strong impacts on species diversification by triggering evolutionary novelties, however, relatively little is known about the balance between gene loss and forces involved in the retention of duplicated genes originating from a WGD. We analyzed putative Salicoid duplicates in willows, originating from the Salicoid WGD, which took place more than 45 Mya. Contigs were constructed by de novo assembly of RNA-seq data derived from leaves and roots from two genotypes. Among the 48,508 contigs, 3,778 pairs were, based on fourfold synonymous third-codon transversion rates and syntenic positions, predicted to be Salicoid duplicates. Both copies were in most cases expressed in both tissues and 74% were significantly differentially expressed. Mean Ka/Ks was 0.23, suggesting that the Salicoid duplicates are evolving by purifying selection. Gene Ontology enrichment analyses showed that functions related to DNA- and nucleic acid binding were over-represented among the non-differentially expressed Salicoid duplicates, while functions related to biosynthesis and metabolism were over-represented among the differentially expressed Salicoid duplicates. We propose that the differentially expressed Salicoid duplicates are regulatory neo- and/or subfunctionalized, while the non-differentially expressed are dose sensitive, hence, functionally conserved. Multiple evolutionary processes, thus drive the retention of Salicoid duplicates in willows.
Topological constraints on network control profiles
Authors: Campbell Colin , Ruths Justin , Ruths Derek , Shea Katriona , Albert Réka
Published: December 2015

Network models are designed to capture properties of empirical networks and thereby provide insight into the processes that underlie the formation of complex systems. As new information concerning network structure becomes available, it becomes possible to design models that more fully capture the properties of empirical networks. A recent advance in our understanding of network structure is the control profile, which summarizes the structural controllability of a network in terms of source nodes, external dilations and internal dilations. Here, we consider the topological properties–and their formation mechanisms—that constrain the control profile. We consider five representative empirical categories of internal-dilation dominated networks and show that the number of source and sink nodes, the form of the in- and out-degree distributions and local complexity (e.g., cycles) shape the control profile. We evaluate network models that are sufficient to produce realistic control profiles and conclude that holistic network models should similarly consider these properties.
Defect-Mediated Lithium Adsorption and Diffusion on Monolayer Molybdenum Disulfide
Authors: Sun Xiaoli , Wang Zhiguo , Fu Y. Q.
Published: December 2015

Monolayer Molybdenum Disulfide (MoS2) is a promising anode material for lithium ion batteries because of its high capacities. In this work, first principle calculations based on spin density functional theory were performed to investigate adsorption and diffusion of lithium on monolayer MoS2with defects, such as single- and few-atom vacancies, antisite and grain boundary. The values of adsorption energies on the monolayer MoS2with the defects were increased compared to those on the pristine MoS2. The presence of defects causes that the Li is strongly bound to the monolayer MoS2with adsorption energies in the range between 2.81 and 3.80 eV. The donation of Li 2selectron to the defects causes an enhancement of adsorption of Li on the monolayer MoS2. At the same time, the presence of defects does not apparently affect the diffusion of Li and the energy barriers are in the range of 0.25–0.42 eV. The presence of the defects can enhance the energy storage capacity, suggesting that the monolayer MoS2with defects is a suitable anode material for the Li-ion batteries.
Nobiletin enhances the efficacy of chemotherapeutic agents in ABCB1 overexpression cancer cells
Authors: Ma Wenzhe , Feng Senling , Yao Xiaojun , Yuan Zhongwen , Liu Liang , Xie Ying
Published: December 2015

Multidrug resistance (MDR) is the major obstacle to the successful chemotherapy treatment of many cancers. Here we found that nobiletin, a citrus methoxyflavone, significantly sensitized ABCB1 overexpressing cells A2780/T and A549/T to chemotherapeutic agents such as paclitaxel (a 433-fold reversal of MDR to PTX at 9 μM), doxorubicin (DOX), docetaxel and dounorubicin. Nobiletin profoundly inhibited ABCB1 transporter activity since it significantly increased the intracellular accumulation of DOX and Flutax-2 in A2780/T cells and decreased the efflux of ABCB1 substrates in Caco2 cells without altering the mRNA and protein expression of ABCB1. Moreover, nobiletin stimulated ATPase activity and inhibited verapamil-stimulated ATPase activity in a concentration-dependent manner, indicating a direct interaction with the transporter. Consistent with these findings, molecular docking analysis also identified favorable binding of nobiletin with the transmemberane region site 1 of homology modeled human ABCB1 transporter. Moreover, the Nrf2 protein expression and phosphorylation levels of AKT/ERK were suppressed by co-treated with nobiletin and PTX at the reversal concentrations, suggesting that inhibition of the AKT/ERK/Nrf2 pathway was associated with the sensitizing effect of nobiletin. These findings encourage further animal and clinical MDR studies with the combination therapy of nobiletin and chemotherapeutic drugs.
The magnetic and crystal structures of Sr1−δFeO2−xFx, a new oxyfluoride
Authors: Li Bing , Woods John , Siewenie Joan , Hah Hien-Yoong , Johnson Jacqueline A. , Johnson Charles E. , Louca Despina
Published: December 2015

A new quasi-two-dimensional oxyfluoride, Sr1−δFeO2−xFx, has been successfully synthesized by combining topotactic fluoridation and CaH2 reduction.
‘Dual hit’ metabolic modulator LDCA selectively kills cancer cells by efficient competitive inhibition of LDH-A
Authors: Ghosh Monisankar , Saha Suchandrima , Dutta Samir Kumar
Published: December 2015

Herein, we synthesize and elucidate the potential of a novel ‘dual hit’ molecule LDCA where it constitutively blocks lactate dehydrogenase isoform-A (LDH-A) to selectively subvert apoptosis and rigorously attenuate breast tumor progression in mice model.
Ambient synthesis of a multifunctional 1D/2D hierarchical Ag–Ag2S nanowire/nanosheet heterostructure with diverse applications
Authors: Xiong Jinyan , Han Chao , Li Weijie , Sun Qiao , Chen Jun , Chou Shulei , Li Zhen , Dou Shixue
Published: December 2015

A new type of unique 1D/2D hierarchical Ag–Ag2S hybrids is fabricated by an extremely simple solution route under ambient conditions. The diffusion and Ostwald ripening processes dominate the evolution of heterostructure.
R vs. S fluoroproline ring substitution: trans/cis effects on the formation of b2 ions in gas-phase peptide fragmentation
Authors: Bernier Matthew C. , Chamot-Rooke Julia , Wysocki Vicki H.
Published: December 2015

The b2 structures of model systems Val-Flp/flp-Ala and Tyr-Flp/flp-Ala were studied by action IRMPD spectroscopy to determine whether proline ring substitution guides ratios of diketopiperazine vs. oxazolone products.
The thickness-dependent band gap and defect features of ultrathin ZrO2 films studied by spectroscopic ellipsometry
Authors: Xu Ji-Ping , Zhang Rong-Jun , Zhang Yuan , Wang Zi-Yi , Chen Lei , Huang Qing-Hua , Lu Hong-Liang , Wang Song-You , Zheng Yu-Xiang , Chen Liang-Yao
Published: December 2015

The thickness effect on the band gap and defect features of ultrathin ZrO2 films is revealed by spectroscopic ellipsometry through the point-by-point method.
The effects of acetaldehyde, glyoxal and acetic acid on the heterogeneous reaction of nitrogen dioxide on gamma-alumina
Authors: Sun Zhenyu , Kong Lingdong , Ding Xiaoxiao , Du Chengtian , Zhao Xi , Chen Jianmin , Fu Hongbo , Yang Xin , Cheng Tiantao
Published: December 2015

Acetaldehyde, glyoxal and acetic acid have a significant impact on the heterogeneous conversion of NO2 and the formation of nitrate and nitrite.
CoOxthin film deposited by CVD as efficient water oxidation catalyst: change of oxidation state in XPS and its correlation to electrochemical activity
Authors: Weidler Natascha , Paulus Sarina , Schuch Jona , Klett Joachim , Hoch Sascha , Stenner Patrick , Maljusch Artjom , Brötz Joachim , Wittich Carolin , Kaiser Bernhard , Jaegermann Wolfram
Published: December 2015

To reduce energy losses in water electrolysers a fundamental understanding of the water oxidation reaction steps is necessary to design efficient oxygen evolution catalysts.
Fluorescent DNA probes at liquid/liquid interfaces studied by surface second harmonic generation
Authors: Licari Giuseppe , Brevet Pierre-François , Vauthey Eric
Published: December 2015

The excited-state properties of oxazole yellow DNA probes change substantially when going from bulk water to the dodecane/water interface.
A comparison of the abilities of natural rubber (NR) and synthetic polyisoprene cis-1,4 rubber (IR) to crystallize under strain at high strain rates
Authors: Candau Nicolas , Chazeau Laurent , Chenal Jean-Marc , Gauthier Catherine , Munch Etienne
Published: December 2015

In situ WAXS experiments combined with a thermodynamic approach allowed for the first time a comparative study of strain induced crystallization of natural and synthetic rubber at high strain rates.
Phase diagrams for clathrate hydrates of methane, ethane, and propane from first-principles thermodynamics
Authors: Cao Xiaoxiao , Huang Yingying , Li Wenbo , Zheng Zhaoyang , Jiang Xue , Su Yan , Zhao Jijun , Liu Changling
Published: December 2015

Natural gas hydrates are inclusion compounds composed of major light hydrocarbon gaseous molecules (CH4, C2H6, and C3H8) and a water clathrate framework.
A kinetic study on the reduction of CO2 by frustrated Lewis pairs: from understanding to rational design
Authors: Liu Lei , Vankova Nina , Heine Thomas
Published: December 2015

A kinetic study on the reduction of CO2 by frustrated Lewis pairs. Increasing the strength of FLPs results in decreasing the energy barriers for H2 activation, while increasing the energy barriers for H transfer.
Photoelectron diffraction in methane probed via vibrationally resolved inner-valence photoionization cross-section ratios
Authors: Nandi Saikat , Plésiat Etienne , Patanen Minna , Miron Catalin , Bozek John D. , Martín Fernando , Toffoli Daniele , Decleva Piero
Published: December 2015

Interplay between interference and diffraction effects inside molecular potential has been observed in the vibrationally resolved photoionization studies of the 2a1 orbital in CH4.
Azoniaspiro salts: towards bridging the gap between room-temperature ionic liquids and molten salts
Authors: Clough Matthew T. , Geyer Karolin , Hunt Patricia A. , McIntosh Alastair J. S. , Rowe Rebecca , Welton Tom , White Andrew J. P.
Published: December 2015

Organic spirocyclic tetraalkylammonium chloride salts exhibit enhanced thermal stabilities relative to traditional dialkylimidazolium ionic liquid analogues.
Synthesis and reactions of N-heterocycle functionalised variants of heterometallic {Cr7Ni} rings
Authors: Whitehead George F. S. , Ferrando-Soria Jesús , Carthy Laura , Pritchard Robin G. , Teat Simon J. , Timco Grigore A. , Winpenny Richard E. P.
Published: December 2015

Here we present a series of linked cage complexes of functionalised variants of the octametallic ring {Cr7Ni} with the general formula [nPr2NH2][Cr7NiF8(O2CtBu)15(O2CR)], where HO2CR is a N-heterocycle containing carboxylic acid.
3D Nitrogen-rich metal–organic frameworks: opportunities for safer energetics
Authors: Zhang Jiaheng , Shreeve Jean'ne M.
Published: December 2015

3D Nitrogen-rich MOFs as newly emerged energetic materials have experienced rapid development in the last few years. This Frontier Article highlights the most up-to-date progress in this field.
An efficient and recyclable thiourea-supported copper(i) chloride catalyst for azide–alkyne cycloaddition reactions
Authors: Barman Milan Kr. , Sinha Ashish Kumar , Nembenna Sharanappa
Published: December 2015

We have shown that an air-stable bulky thiourea-supported copper(i) chloride complex is an efficient catalyst for the synthesis of five-membered heterocycles from alkynes and azides.
Carbon dioxide as a sustainable resource for macrocyclic oligourea
Authors: Ying Z. , Dong Y. , Wang J. , Yu Y. , Zhou Y. , Sun Y. , Zhang C. , Cheng H. , Zhao F.
Published: December 2015

A macrocyclic polyurea oligomer was synthesized from a sustainable CO2 route. MALDI-TOF and tandem mass spectrometry were used to confirm the formation of macrocyclic polyurea oligomers via fragment analysis.
Versatile size-dependent sorting of C. elegans nematodes and embryos using a tunable microfluidic filter structure
Authors: Dong Li , Cornaglia Matteo , Lehnert Thomas , Gijs Martin A. M.
Published: December 2015

A new microfluidic approach for size-dependent sorting ofC. elegansnematodes and extraction of embryos for age-synchronized worm populations.
Beating heart on a chip: a novel microfluidic platform to generate functional 3D cardiac microtissues
Authors: Marsano Anna , Conficconi Chiara , Lemme Marta , Occhetta Paola , Gaudiello Emanuele , Votta Emiliano , Cerino Giulia , Redaelli Alberto , Rasponi Marco
Published: December 2015

The beating heart-on-a-chip (i) generates 3D cardiac constructs with well-defined geometries from cell-laden hydrogel prepolymers, (ii) provides uniaxial cyclic mechanical stimulation, (iii) allows efficient delivery of drugs and chemicals.
An arsenicniobate-based 3D framework with selective adsorption and anion-exchange properties
Authors: Li Ning , Liu Yiwei , Lu Ying , He Danfeng , Liu Shumei , Wang Xingquan , Li Yangguang , Liu Shuxia
Published: December 2015

An arsenicniobate-based cationic framework shows a high adsorption selectivity of water and ethanol and effectively removes toxic SCN− anions.
Fabrication of Au@CdS/RGO/TiO2 heterostructure for photoelectrochemical hydrogen production
Authors: Li Chunfa , Fan Weiqiang , Lu Huachang , Ge Yilin , Bai Hongye , Shi Weidong
Published: December 2015

Schematic energy band illustration of a novel Au@CdS/RGO/TiO2 heterostructure as a photoelectrode for PEC hydrogen generation via water splitting.
Biosynthesis of polyketides by trans-AT polyketide synthases
Authors: Helfrich Eric J. N. , Piel Jörn
Published: December 2015

This review discusses the biosynthesis of natural products that are generated bytrans-AT polyketide synthases, a family of catalytically versatile enzymes that represents one of the major group of proteins involved in the production of bioactive polyketides.
Marine AChE inhibitors isolated from Geodia barretti: natural compounds and their synthetic analogs
Authors: Olsen Elisabeth K. , Hansen Espen , W. K. Moodie Lindon , Isaksson Johan , Sepčić Kristina , Cergolj Marija , Svenson Johan , Andersen Jeanette H.
Published: December 2015

Barettin, 8,9-dihydrobarettin, bromoconicamin and a novel brominated marine indole were isolated from Geodia barretti and evaluated as inhibitors of electric eel acetylcholinesterase together with synthetic analogs.
Room-temperature cobalt-catalyzed arylation of aromatic acids: overriding the ortho-selectivity via the oxidative assembly of carboxylate and aryl titanate reagents using oxygen
Authors: Liu Kun-Ming , Zhang Rui , Duan Xin-Fang
Published: December 2015

A room temperature phosphine or NHC ligand-free cobalt-catalyzed arylation of (hetero)aromatic acids has been developed.
A highly enantioselective Hg(ii)-catalyzed Sakurai–Hosomi reaction of isatins with allyltrimethylsilanes
Authors: Cao Zhong-Yan , Jiang Jia-Sheng , Zhou Jian
Published: December 2015

A chiral complex derived from (S)-difluorophos and Hg(OTf)2 is identified as a powerful catalyst for the Sakurai–Hosomi reaction of isatins with allyltrimethylsilane, allowing the facile synthesis of valuable building blocks 3-allyl-3-hydroxyoxindoles in up to 97% ee, with only 0.5–1.0 mol% of catalyst loading.
Palladium-catalysed coupling reaction of aminals with N-sulfonyl hydrazones to give allylic sulfones
Authors: Li Jiawen , Qin Guiping , Liu Yang , Huang Hanmin
Published: December 2015

Palladium-catalysed cross-coupling of aminals with N-sulfonyl hydrazones has been established via C–N bond activation under base-free conditions.
Theoretical and experimental investigation of the polyeletrophilic β-enamino diketone: straightforward and highly regioselective synthesis of 1,4,5-trisubstituted pyrazoles and pyrazolo[3,4-d]pyridazinones
Authors: da Silva Michael J. V. , Silva Raí G. M. , Melo Ulisses Z. , Gonçalves Davana S. , Back Davi F. , Moura Sidnei , Pontes Rodrigo M. , Basso Ernani A. , Gauze Gisele F. , Rosa Fernanda A.
Published: December 2015

A highly efficient regioselective synthesis of 1,4,5-trisubstituted pyrazoles and pyrazolo[3,4-d]pyridazinones from enamino diketone along with a theoretical and experimental study of the chemical reactivity enamino diketone.
Biomimetic design: a programmed tetradecapeptide folds and auto-dimerizes as a stereochemically articulated receptor protein
Authors: Ghosh Punam , Pednekar Deepa , Durani Susheel
Published: December 2015

Treating protein-structure evolution as a hierarchy of selections, a fourteen residue polypeptide was made as a C2 symmetric receptor structure in mimicry of HIV protease. This shows the value of a biomimetic algorithm and of stereochemistry as a variable in protein design.
Photoluminescence of Cr3+ in nanostructured Al2O3 synthesized by evaporation using a continuous wave CO2 laser
Authors: Kostyukov Anton , Baronskiy Mark , Rastorguev Alexander , Snytnikov Valeriy , Snytnikov Vladimir , Zhuzhgov Aleksey , Ishchenko Arcady
Published: December 2015

Photoluminescence of Cr3+ in nanostructured α-Al2O3 synthesized by evaporation using a continuous wave CO2 laser.
Substrate stiffness does affect the fate of human keratinocytes
Authors: Gupta Prerak , Hari Narayana S. N. Gautham , Kasiviswanathan Uvanesh , Agarwal Tarun , K. Senthilguru , Mukhopadhyay Devdeep , Pal Kunal , Giri Supratim , Maiti Tapas K. , Banerjee Indranil
Published: December 2015

Epithelial cells response to the varying stiffness of polydimethyl siloxane (PDMS) substrate.
Excellent properties and extrusion foaming behavior of PPC/PS/PTFE composites with an in situ fibrillated PTFE nanofibrillar network
Authors: Peng Xiang-Fang , Li Kai-Can , Mi Hao-Yang , Jing Xin , Chen Bin-Yi
Published: December 2015

In this work, we compounded polystyrene (PS) and polytetrafluoroethylene (PTFE) with poly(propylene carbonate) (PPC) to prepare multiphase composites that possess special properties and to improve the extrusion foaming ability of PPC.
Ultrasonic-mediated synthesis and characterization of TiO2-loaded chitosan-grafted-polymethylaniline nanoparticles of potent efficiency in dye uptake and sunlight driven self-cleaning applications
Authors: Essawy Amr A. , Sayyah S. M. , El-Nggar A. M.
Published: December 2015

In the present study, a new sequential process for wastewater remediation in two steps with high durability was presented.
Detection of nitroaromatic explosives using π-electron rich luminescent polymeric nanocomposites
Authors: Dutta Priyanka , Chakravarty Sudesna , Sarma Neelotpal Sen
Published: December 2015

Novel electron rich luminescent nanocomposite polymers for sensing nitroaromatic explosives by PET and FRET phenomenon.
Bifunctional catalyst of a metallophthalocyanine-carbon nitride hybrid for chemical fixation of CO2to cyclic carbonate
Authors: Zhang Ting , Wang Xuefeng , Huang Xueli , Liao Yinnian , Chen Jinzhu
Published: December 2015

Hybrid materials of metallophthalocyanine and carbon nitride are recyclable catalysts for CO2fixation to cyclic carbonate.
A new design of activated carbon membrane air-cathode for wastewater treatment and energy recovery
Authors: Zhang Peng , Qu Youpeng , Liu Jia , Feng Yujie
Published: December 2015

A novel design of membrane air-cathode (MAC) with a double activated carbon layer was developed and served as a filtration cathode in a single chambered microbial fuel cell.
Tailoring polyamide thin film composite nanofiltration membranes by polyethyleneimine and its conjugates for the enhancement of selectivity and antifouling property
Authors: Bera Anupam , Jewrajka Suresh K.
Published: December 2015

Post modification of poly(piperazineamide) membrane with polyethyleneimine conjugates provides membranes with novel properties such as high monovalent to divalent ion selectivity and improved antifouling properties, suitable for water purification.
Liposome containing nutmeg oil as the targeted preservative against Listeria monocytogenes in dumplings
Authors: Lin Lin , Zhang Xuejing , Zhao Chengting , Cui Haiying
Published: December 2015

In this study, the antibacterial activities of nutmeg oil and nutmeg oil encapsulated in liposome were evaluated.
One-pot synthesis of novel hierarchical bifunctional Ga/HZSM-5 nanosheets for propane aromatization
Authors: Wannapakdee Wannaruedee , Wattanakit Chularat , Paluka Veerachart , Yutthalekha Thittaya , Limtrakul Jumras
Published: December 2015

Hierarchical galloaluminosilicate nanosheets with the MFI structure have been successfully prepared by a one-pot hydrothermal process.
Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation
Authors: Bhoi Sanjukta , Banerjee Tamal , Mohanty Kaustubha
Published: December 2015

The process of combustion and pyrolysis of coal can be considered to be convoluted where numerous intermediates are expected to form during the course of the reaction.
Elaboration of FAU-type zeolite beads with good mechanical performances for molecular decontamination
Authors: Rioland G. , Bullot L. , Daou T. J. , Simon-Masseron A. , Chaplais G. , Faye D. , Fiani E. , Patarin J.
Published: December 2015

FAU-type zeolite beads were formed through an shearer/mixer using organic binder (carboxymethylcellulose (CMC)) or inorganic binder (anhydrous sodium metasilicate (Na2SiO3)).
The anticancer agent ellipticine binds to glycosaminoglycans at mildly acidic pH characteristic of the extracellular matrix of tumor tissues
Authors: Zsila Ferenc
Published: December 2015

This communication demonstrates the pH dependent glycosaminoglycan binding of the anticancer plant alkaloid ellipticine.
An injectable PEG-based hydrogel synthesized by strain-promoted alkyne–azide cycloaddition for use as an embolic agent
Authors: Su Xin , Bu Linlin , Dong Hui , Fu Shuangli , Zhuo Renxi , Zhong Zhenlin
Published: December 2015

Cyclooctyne and azide functionalized PEGs are prepared by ring-opening polymerization. They form a biodegradable hydrogel in situ to temporarily block rabbit ear vessels.
Modeling solvent-activated shape-memory behaviors based on an analogy between solvent and temperature
Authors: Xiao Rui
Published: December 2015

Based on the equivalent role of temperature and solvent on the shape-memory recovery, we present a new approach to model solvent-activated shape-memory behaviors.
Determination of the binding constant of specific interactions and binding target concentration simultaneously using a general chemiluminescence method
Authors: Gao Lingfeng , Ju Li , Cui Hua
Published: December 2015

The measurement of the binding constant of specific interactions and concentration of a target is of considerable importance in clinical diagnosis, therapy, bioassays and drug design.
Enhanced hydrogen production by carbon-doped TiO2decorated with reduced graphene oxide (rGO) under visible light irradiation
Authors: Kuang Liyuan , Zhang Wen
Published: December 2015

Carbon doped TiO2anchored to reduced graphene oxide formed a hybrid nanocomposite (C-TiO2/rGO) that exhibited greater photocatalytic activity and stability.
Evolution of shape, size, and areal density of a single plane of Si nanocrystals embedded in SiO2 matrix studied by atom probe tomography
Authors: Han Bin , Shimizu Yasuo , Seguini Gabriele , Arduca Elisa , Castro Celia , Ben Assayag Gérard , Inoue Koji , Nagai Yasuyoshi , Schamm-Chardon Sylvie , Perego Michele
Published: December 2015

The dependence of the shape, size, and areal density of Si NCs on the thickness of the initial SiO layer was investigated using atom probe tomography and validated by energy filtered transmission electron microscopy.
Room-temperature driven and visible light enhanced dehydrogenation reactions catalysed by basic Au/SrTiO3
Authors: Liu Huimin , Wang Tao , Zhang Huabin , Liu Guigao , Li Peng , Liu Lequan , Hao Dong , Ren Jian , Chang Kun , Meng Xianguang , Wang Hongmei , Ye Jinhua
Published: December 2015

An Au/SrTiO3 catalyst with basic properties (Au/SrTiO3–urea) was firstly reported to be efficient for the dehydrogenation of secondary alcohols at room temperature.
N-doped onion-like carbon as an efficient oxygen electrode for long-life Li–O2battery
Authors: Shu Chaozhu , Lin Yangming , Su Dangsheng
Published: December 2015

Nitrogen-doped, onion-like carbon was successfully synthesized by calcination of ultradispersed nanodiamond, and it exhibited excellent catalytic activity towards oxygen electrode reaction in Li–O2batteries.
Highly efficient organic photovoltaic devices utilizing work-function tuned graphene oxide derivatives as the anode and cathode charge extraction layers
Authors: Konios Dimitrios , Kakavelakis George , Petridis Costantinos , Savva Kyriaki , Stratakis Emmanuel , Kymakis Emmanuel
Published: December 2015

Utilization of work-function (WF) tuned graphene oxide derivatives as cathode and anode buffer layers in organic photovoltaics (OPVs) is demonstrated.
Low-cost high-performance asymmetric supercapacitors based on Co2AlO4@MnO2 nanosheets and Fe3O4 nanoflakes
Authors: Li Fei , Chen Hao , Liu Xiao Ying , Zhu Shi Jin , Jia Jia Qi , Xu Chao He , Dong Fan , Wen Zhong Quan , Zhang Yu Xin
Published: December 2015

The development of portable and wearable electronics has promoted the increasing demand for high-performance power sources with high energy/power density, low cost, lightweight, as well as ultrathin and flexible features.
Single-crystalline lead halide perovskite arrays for solar cells
Authors: Ye Tao , Fu Weifei , Wu Jiake , Yu Zhikai , Jin Xinyi , Chen Hongzheng , Li Hanying
Published: December 2015

Single-crystalline lead halide perovskite arrays have been successfully grown on a PEDOT:PSS coated ITO substrate by the droplet-pinned crystallization method and, for the first time, single-crystalline perovskite solar cells have been demonstrated.
Phenothiazine and carbazole substituted pyrene based electroluminescent organic semiconductors for OLED devices
Authors: Salunke Jagadish K. , Wong F. L. , Feron Krishna , Manzhos Sergei , Lo Ming Fai , Shinde Durgaprasad , Patil Abhijeet , Lee C. S. , Roy V. A. L. , Sonar Prashant , Wadgaonkar Prakash P.
Published: December 2015

Two new solution processable pyrene based electroluminescent organic semiconductors (PY-PH & PY-CA) and their OLED performance reported.
Mapping the configuration dependence of electronic coupling in organic semiconductors
Authors: Thorley Karl J. , Risko Chad
Published: December 2015

The varied topography of intermolecular electronic coupling offers a wide-ranging materials design landscape to engineer solid-state molecular packing for new generations of organic semiconductors.
Probing deeper into the risks of slips, trips and falls for an ageing rail passenger population: applying a systems approach
Authors: Waterson Patrick E. , Kendrick Victoria L. , Ryan Brendan , Jun Thomas , Haslam Roger A.
Published: December 2015

In this study, the authors report the findings from a study of the contributory factors leading to slips, trips and falls (STFs) amongst elderly passengers at train stations and how these are likely to change in the future over the medium to long term (the period 2035–2050). Their data draws on: stakeholder interviews with rail personnel and elderly passengers; a set of station observations carried out across the UK; and, a survey of the views of station managers. The findings point to a set of 22 contributory factors covering aspects of organisational, station environment and passenger (individual) influence on STFs. Amongst the factors which most concern station managers at the present and over the next few decades are: rushing behaviour on train platforms; the consumption of alcohol by passengers; aspects of station design (e.g. flooring); and, training for station staff as regard the risks of STFs. The authors summarise their findings in the form of a systems model which highlights priorities with regard to STFs in terms of all of the stakeholders taking part in the study. A final section discusses a set of issues which might form the basis for a future agenda for research and practice in this area.
Subcritical transition to turbulence of a precessing flow in a cylindrical vessel
Authors: Herault Johann , Gundrum Thomas , Giesecke André , Stefani Frank
Published: December 2015

The transition to turbulence in a precessing cylindrical vessel is experimentally investigated. Our measurements are performed for a nearly resonant configuration with an initially laminar flow dominated by an inertial mode with azimuthal wave number m = 1 superimposed on a solid body rotation. By increasing the precession ratio, we observe a transition from the laminar to a non-linear regime, which then breakdowns to turbulence for larger precession ratio. Our measurements show that the transition to turbulence is subcritical, with a discontinuity of the wall-pressure and the power consumption at the threshold ϵLT. The turbulence is self-sustained below this threshold, describing a bifurcation diagram with a hysteresis. In this range of the control parameters, the turbulent flows can suddenly collapse after a finite duration, leading to a definitive relaminarization of the flow. The average lifetime 〈τ〉 of the turbulence increases rapidly when ϵ tends to ϵLT.
Mechanical strength of boron nitride nanotube-polymer interfaces
Authors: Chen Xiaoming , Zhang Liuyang , Park Cheol , Fay Catharine C. , Wang Xianqiao , Ke Changhong
Published: December 2015

We investigate the mechanical strength of boron nitride nanotube (BNNT) polymer interfaces by using in situ electron microscopy nanomechanical single-tube pull-out techniques. The nanomechanical measurements show that the shear strengths of BNNT-epoxy and BNNT-poly(methyl methacrylate) interfaces reach 323 and 219 MPa, respectively. Molecular dynamics simulations reveal that the superior load transfer capacity of BNNT-polymer interfaces is ascribed to both the strong van der Waals interactions and Coulomb interactions on BNNT-polymer interfaces. The findings of the extraordinary mechanical strength of BNNT-polymer interfaces suggest that BNNTs are excellent reinforcing nanofiller materials for light-weight and high-strength polymer nanocomposites.
Effects of isotropic and anisotropic slip on droplet impingement on a superhydrophobic surface
Authors: Clavijo Cristian E. , Crockett Julie , Maynes Daniel
Published: December 2015

The dynamics of single droplet impingement on micro-textured superhydrophobic surfaces with isotropic and anisotropic slip are investigated. While several analytical models exist to predict droplet impact on superhydrophobic surfaces, no previous model has rigorously considered the effect of the shear-free region above the gas cavities resulting in an apparent slip that is inherent for many of these surfaces. This paper presents a model that accounts for slip during spreading and recoiling. A broad range of Weber numbers and slip length values were investigated at low Ohnesorge numbers. The results show that surface slip exerts negligible influence throughout the impingement process for low Weber numbers but can exert significant influence for high Weber numbers (on the order of 102). When anisotropic slip prevails, the droplet exhibits an elliptical shape at the point of maximum spread, with greater eccentricity for increasing slip and increasing Weber number. Experiments were performed on isotropic and anisotropic micro-structured superhydrophobic surfaces and the agreement between the experimental results and the model is very good.
Exploiting adiabatically switched RF-field for manipulating spin hyperpolarization induced by parahydrogen
Authors: Kiryutin Alexey S. , Yurkovskaya Alexandra V. , Lukzen Nikita N. , Vieth Hans-Martin , Ivanov Konstantin L.
Published: December 2015

A method for precise manipulation of non-thermal nuclear spin polarization by switching a RF-field is presented. The method harnesses adiabatic correlation of spin states in the rotating frame. A detailed theory behind the technique is outlined; examples of two-spin and three-spin systems prepared in a non-equilibrium state by Para-Hydrogen Induced Polarization (PHIP) are considered. We demonstrate that the method is suitable for converting the initial multiplet polarization of spins into net polarization: compensation of positive and negative lines in nuclear magnetic resonance spectra, which is detrimental when the spectral resolution is low, is avoided. Such a conversion is performed for real two-spin and three-spin systems polarized by means of PHIP. Potential applications of the presented technique are discussed for manipulating PHIP and its recent modification termed signal amplification by reversible exchange as well as for preparing and observing long-lived spin states.
Exact calculation of the time convolutionless master equation generator: Application to the nonequilibrium resonant level model
Authors: Kidon Lyran , Wilner Eli Y. , Rabani Eran
Published: December 2015

The generalized quantum master equation provides a powerful tool to describe the dynamics in quantum impurity models driven away from equilibrium. Two complementary approaches, one based on Nakajima–Zwanzig–Mori time-convolution (TC) and the other on the Tokuyama–Mori time-convolutionless (TCL) formulations provide a starting point to describe the time-evolution of the reduced density matrix. A key in both approaches is to obtain the so called “memory kernel” or “generator,” going beyond second or fourth order perturbation techniques. While numerically converged techniques are available for the TC memory kernel, the canonical approach to obtain the TCL generator is based on inverting a super-operator in the full Hilbert space, which is difficult to perform and thus, nearly all applications of the TCL approach rely on a perturbative scheme of some sort. Here, the TCL generator is expressed using a reduced system propagator which can be obtained from system observables alone and requires the calculation of super-operators and their inverse in the reduced Hilbert space rather than the full one. This makes the formulation amenable to quantum impurity solvers or to diagrammatic techniques, such as the nonequilibrium Green’s function. We implement the TCL approach for the resonant level model driven away from equilibrium and compare the time scales for the decay of the generator with that of the memory kernel in the TC approach. Furthermore, the effects of temperature, source-drain bias, and gate potential on the TCL/TC generators are discussed.
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
Authors: Zarycz M. Natalia C. , Provasi Patricio F. , Sauer Stephan P. A.
Published: December 2015

It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
Formaldehyde preparation methods for pressure and temperature dependent laser-induced fluorescence measurements
Authors: Burkert A. , Müller D. , Rieger S. , Schmidl G. , Triebel W. , Paa W.
Published: December 2015

Formaldehyde is an excellent tracer for the early phase of ignition of hydrocarbon fuels and can be used, e.g., for characterization of single droplet ignition. However, due to its fast thermal decomposition at elevated temperatures and pressures, the determination of concentration fields from laser-induced fluorescence (LIF) measurements is difficult. In this paper, we address LIF measurements of this important combustion intermediate using a calibration cell. Here, formaldehyde is created from evaporation of paraformaldehyde. We discuss three setups for preparation of formaldehyde/air mixtures with respect to their usability for well-defined heating of formaldehyde/air mixtures. The “basic setup” uses a resist heater around the measurement cell for investigation of formaldehyde near vacuum conditions or formaldehyde/air samples after sequential admixing of air. The second setup, described for the first time in detail here, takes advantage of a constant flow formaldehyde/air regime which uses preheated air to reduce the necessary time for gas heating. We used the constant flow system to measure new pressure dependent LIF excitation spectra in the 343 nm spectral region (414 absorption band of formaldehyde). The third setup, based on a novel concept for fast gas heating via excitation of SF6 (chemically inert gas) using a TEA (transverse excitation at atmospheric pressure) CO2 laser, allows to further minimize both gas heating time and thermal decomposition. Here, an admixture of CO2 is served for real time temperature measurement based on Raman scattering. The applicability of the fast laser heating system has been demonstrated with gas mixtures of SF6 + air, SF6 + N2, as well as SF6 + N2 + CO2 at 1 bar total pressure.