bluuebunny/crossref_metadata_2025 huggingface dataset:
Computational analysis of the MCoTI-II plant defence knottin reveals a novel intermediate conformation that facilitates trypsin binding
Authors: Jones Peter M. , George Anthony M.
Published: March 2016

MCoTI-I and II are plant defence proteins, potent trypsin inhibitors from the bitter gourd Momordica cochinchinensis. They are members of the Knottin Family, which display exceptional stability due to unique topology comprising three interlocked disulfide bridges. Knottins show promise as scaffolds for new drug development. A crystal structure of trypsin-bound MCoTI-II suggested that loop 1, which engages the trypsin active site, would show decreased dynamics in the bound state, an inference at odds with an NMR analysis of MCoTI-I, which revealed increased dynamics of loop 1 in the presence of trypsin. To investigate this question, we performed unrestrained MD simulations of trypsin-bound and free MCoTI-II. This analysis found that loop 1 of MCoTI-II is not more dynamic in the trypsin-bound state than in the free state. However, it revealed an intermediate conformation, transitional between the free and bound MCoTI-II states. The data suggest that MCoTI-II binding involves a process in which initial interaction with trypsin induces transitions between the free and intermediate conformations and fluctuations between these states account for the increase in dynamics of loop 1 observed for trypsin-bound MCoTI-I. The MD analysis thus revealed new aspects of the inhibitors’ dynamics that may be of utility in drug design.
A Stress-Activated Transposon in Arabidopsis Induces Transgenerational Abscisic Acid Insensitivity
Authors: Ito Hidetaka , Kim Jong-Myong , Matsunaga Wataru , Saze Hidetoshi , Matsui Akihiro , Endo Takaho A. , Harukawa Yoshiko , Takagi Hiroki , Yaegashi Hiroki , Masuta Yukari , Masuda Seiji , Ishida Junko , Tanaka Maho , Takahashi Satoshi , Morosawa Taeko , Toyoda Tetsuro , Kakutani Tetsuji , Kato Atsushi , Seki Motoaki
Published: March 2016

Transposable elements (TEs), or transposons, play an important role in adaptation. TE insertion can affect host gene function and provides a mechanism for rapid increases in genetic diversity, particularly because many TEs respond to environmental stress. In the current study, we show that the transposition of a heat-activated retrotransposon,ONSEN, generated a mutation in an abscisic acid (ABA) responsive gene, resulting in an ABA-insensitive phenotype inArabidopsis, suggesting stress tolerance. Our results provide direct evidence that a transposon activated by environmental stress could alter the genome in a potentially positive manner. Furthermore, the ABA-insensitive phenotype was inherited when the transcription was disrupted by anONSENinsertion, whereas ABA sensitivity was recovered when the effects ofONSENwere masked by IBM2. These results suggest that epigenetic mechanisms in host plants typically buffered the effect of a new insertion, but could selectively “turn on” TEs when stressed.
Multi-functional magnesium alloys containing interstitial oxygen atoms
Authors: Kang H. , Choi H. J. , Kang S. W. , Shin S. E. , Choi G. S. , Bae D. H.
Published: March 2016

A new class of magnesium alloys has been developed by dissolving large amounts of oxygen atoms into a magnesium lattice (Mg-O alloys). The oxygen atoms are supplied by decomposing titanium dioxide nanoparticles in a magnesium melt at 720 °C; the titanium is then completely separated out from the magnesium melt after solidification. The dissolved oxygen atoms are located at the octahedral sites of magnesium, which expand the magnesium lattice. These alloys possess ionic and metallic bonding characteristics, providing outstanding mechanical and functional properties. A Mg-O-Al casting alloy made in this fashion shows superior mechanical performance, chemical resistance to corrosion, and thermal conductivity. Furthermore, a similar Mg-O-Zn wrought alloy shows high elongation to failure (>50%) at room temperature, because the alloy plastically deforms with only multiple slips in the sub-micrometer grains (<300 nm) surrounding the larger grains (~15 μm). The metal/non-metal interstitial alloys are expected to open a new paradigm in commercial alloy design.
Reconstruction of diaminopimelic acid biosynthesis allows characterisation of Mycobacterium tuberculosis N-succinyl-L,L-diaminopimelic acid desuccinylase
Authors: Usha Veeraraghavan , Lloyd Adrian J. , Roper David I. , Dowson Christopher G. , Kozlov Guennadi , Gehring Kalle , Chauhan Smita , Imam Hasan T. , Blindauer Claudia A. , Besra Gurdyal S.
Published: March 2016

With the increased incidence of tuberculosis (TB) caused by Mycobacterium tuberculosis there is an urgent need for new and better anti-tubercular drugs. N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) is a key enzyme in the succinylase pathway for the biosynthesis of meso-diaminopimelic acid (meso-DAP) and L-lysine. DapE is a zinc containing metallohydrolase which hydrolyses N-succinyl L,L diaminopimelic acid (L,L-NSDAP) to L,L-diaminopimelic acid (L,L-DAP) and succinate. M. tuberculosis DapE (MtDapE) was cloned, over-expressed and purified as an N-terminal hexahistidine ((His)6) tagged fusion containing one zinc ion per DapE monomer. We redesigned the DAP synthetic pathway to generate L,L-NSDAP and other L,L-NSDAP derivatives and have characterised MtDapE with these substrates. In contrast to its other Gram negative homologues, the MtDapE was insensitive to inhibition by L-captopril which we show is consistent with novel mycobacterial alterations in the binding site of this drug.
A common NTRK2 variant is associated with emotional arousal and brain white-matter integrity in healthy young subjects
Authors: Spalek K , Coynel D , Freytag V , Hartmann F , Heck A , Milnik A , de Quervain D , Papassotiropoulos A
Published: March 2016

Dysregulation of emotional arousal is observed in many psychiatric diseases such as schizophrenia, mood and anxiety disorders. The neurotrophic tyrosine kinase receptor type 2 gene (NTRK2) has been associated with these disorders. Here we investigated the relation between genetic variability of NTRK2 and emotional arousal in healthy young subjects in two independent samples (n1=1171; n2=707). In addition, diffusion tensor imaging (DTI) data in a subgroup of 342 participants were used to identify NTRK2-related white-matter structure differences. After correction for multiple testing, we identified a NTRK2 single nucleotide polymorphism associated with emotional arousal in both samples (n1: Pnominal=0.0003, Pcorrected=0.048; n2: Pnominal=0.0141, Pcorrected=0.036). DTI revealed significant, whole-brain corrected correlations between emotional arousal and brain white-matter mean diffusivity (MD), as well as significant, whole-brain corrected NTRK2 genotype-related differences in MD (PFWE<0.05). Our study demonstrates that genetic variability of NTRK2, a susceptibility gene for psychiatric disorders, is related to emotional arousal and—independently—to brain white-matter properties in healthy individuals.
Is increased antidepressant exposure a contributory factor to the obesity pandemic?
Authors: Lee S H , Paz-Filho G , Mastronardi C , Licinio J , Wong M-L
Published: March 2016

Major depressive disorder (MDD) and obesity are both common heterogeneous disorders with complex aetiology, with a major impact on public health. Antidepressant prescribing has risen nearly 400% since 1988, according to data from the Centers for Disease Control and Prevention (CDC). In parallel, adult obesity rates have doubled since 1980, from 15 to 30 percent, while childhood obesity rates have more than tripled. Rising obesity rates have significant health consequences, contributing to increased rates of more than thirty serious diseases. Despite the concomitant rise of antidepressant use and of the obesity rates in Western societies, the association between the two, as well as the mechanisms underlying antidepressant-induced weight gain, remain under explored. In this review, we highlight the complex relationship between antidepressant use, MDD and weight gain. Clinical findings have suggested that obesity may increase the risk of developing MDD, andvice versa. Hypothalamic–pituitary–adrenal (HPA) axis activation occurs in the state of stress; concurrently, the HPA axis is also dysregulated in obesity and metabolic syndrome, making it the most well-understood shared common pathophysiological pathway with MDD. Numerous studies have investigated the effects of different classes of antidepressants on body weight. Previous clinical studies suggest that the tricyclics amitriptyline, nortriptyline and imipramine, and the serotonin norepinephrine reuptake inhibitor mirtazapine are associated with weight gain. Despite the fact that selective serotonin reuptake inhibitor (SSRI) use has been associated with weight loss during acute treatment, a number of studies have shown that SSRIs may be associated with long-term risk of weight gain; however, because of high variability and multiple confounds in clinical studies, the long-term effect of SSRI treatment and SSRI exposure on body weight remains unclear. A recently developed animal paradigm shows that the combination of stress and antidepressants followed by long-term high-fat diet results, long after discontinuation of antidepressant treatment, in markedly increased weight, in excess of what is caused by high-fat diet alone. On the basis of existing epidemiological, clinical and preclinical data, we have generated the testable hypothesis that escalating use of antidepressants, resulting in high rates of antidepressant exposure, might be a contributory factor to the obesity epidemic.
Development of a photometric procedure for tin determination in canned foods employing a multicommuted flow analysis approach
Authors: Dias Tuanne R. , Reis Boaventura F.
Published: March 2016

This work describes an automated analytical procedure for the photometric determination of tin in canned foods, employing a multicommuted flow analysis process. The flow system manifold comprises a set of three-way solenoid valves to handle solutions and a multisyringe module for fluid propelling.
Bioassay-guided separation and identification of anticancer compounds in Tagetes erecta L. flowers
Authors: Lu Hong , Yang Shanshan , Ma Hong , Han Zhao , Zhang Yaozhou
Published: March 2016

Investigating bioactive components in marigold (Tagetes erecta L.) can provide worthy information for drug development.
Determination of selenium species and analysis of methyl-seleno-l-cysteine in Se-enriched mung bean sprouts by HPLC-MS
Authors: Tie Mei , Gao Yu , Xue Youlin , Zhang Anning , Yao Yi , Sun Jifeng , Xue Shuang
Published: March 2016

Different species of selenium (Se) were determined in this study.
From structures to functions: insights into exosomes as promising drug delivery vehicles
Authors: Ren Jinghua , He Wenshan , Zheng Lifen , Duan Hongwei
Published: March 2016

This review summarizes recent developments in exploiting cell-derived exosomes as a new class of nanoscale drug delivery carriers.
Reconstruction and dissolution of shape-controlled Pt nanoparticles in acidic electrolytes
Authors: Devivaraprasad Ruttala , Kar Tathagata , Chakraborty Arup , Singh Ramesh Kumar , Neergat Manoj
Published: March 2016

Reconstruction and dissolution of shape-controlled Pt nanoparticles in acidic electrolytes.
The effects of symmetry and rigidity on non-adiabatic dynamics in tertiary amines: a time-resolved photoelectron velocity-map imaging study of the cage-amine ABCO
Authors: Klein Liv B. , Morsing Thorbjørn J. , Livingstone Ruth A. , Townsend Dave , Sølling Theis I.
Published: March 2016

The non-adiabatic relaxation dynamics of the tertiary cage-amine azabicyclo[2.2.2]octane (ABCO) have been investigated following 3p Rydberg excitation at 201 nm using femtosecond time-resolved photoelectron imaging.
Promoting effects of MgO, (NH4)2SO4or MoO3modification in oxidative esterification of methacrolein over Au/Ce0.6Zr0.4O2-based catalysts
Authors: Li Yuchao , Wang Lei , Yan Ruiyi , Han Junxing , Zhang Suojiang
Published: March 2016

The MgO, (NH4)2SO4or MoO3-modified Au/Ce0.6Zr0.4O2catalysts presented better catalytic performance in the oxidative esterification of MAL to MMA and the active oxygen species assigned to low-temperature reduction played a significant role.
Characterization of decavanadate and decaniobate solutions by Raman spectroscopy
Authors: Aureliano Manuel , Ohlin C. André , Vieira Michele O. , Marques M. Paula M. , Casey William H. , Batista de Carvalho Luís A. E.
Published: March 2016

V10 dissociates at most pH values into smaller tetrahedral vanadate oligomers such as V4 and V2, whereas Nb10 dissociates into Nb6 under mildly or highly alkaline conditions.
PhotoCORMs: CO release moves into the visible
Authors: Wright Mark A. , Wright Joseph A.
Published: March 2016

The potential of carbon monoxide to act as a therapeutic agent is now well-established. In this Perspective, we examine the growth of photoCORMs from their origins in the photophysics of metal carbonyls to the latest visible-light agents.
In vitro bioaccessibility of proteins and lipids of pH-shift processed Nannochloropsis oculata microalga
Authors: Cavonius L R. , Albers E. , Undeland I.
Published: March 2016

The present study demonstrates that cell disruption is necessary to makeNannochloropsisproteins and lipids accessible to mammalian digestive enzymes used in the appliedin vitrodigestion model.
Recovery of an antidepressant from pharmaceutical wastes using ionic liquid-based aqueous biphasic systems
Authors: Zawadzki Maciej , e Silva Francisca A. , Domańska Urszula , Coutinho João A. P. , Ventura Sónia P. M.
Published: March 2016

This study is aimed at developing a sustainable process for the recovery of valuable drugs from pharmaceutical wastes using ionic liquid (IL)-based aqueous biphasic systems (ABS).
IR-Live: fabrication of a low-cost plastic microfluidic device for infrared spectromicroscopy of living cells
Authors: Birarda G. , Ravasio A. , Suryana M. , Maniam S. , Holman H.-Y. N. , Grenci G.
Published: March 2016

We report an innovative and simple way to fabricate plastic devices with infrared transparent view-ports enabling infrared spectromicroscopy of living biological samples. The main advantages of this new approach include lower production costs and a minimal access to a micro-fabrication facility.
Spatiotemporal multistage consensus clustering in molecular dynamics studies of large proteins
Authors: Kenn Michael , Ribarics Reiner , Ilieva Nevena , Cibena Michael , Karch Rudolf , Schreiner Wolfgang
Published: March 2016

The aim of this work is to find semi-rigid domains within large proteins as reference structures for fitting molecular dynamics trajectories.
One-dimensional assembly of functional proteins: toward the design of an artificial cellulosome
Authors: Mori Y. , Nakazawa H. , Gonçalves G. A. L. , Tanaka T. , Umetsu M. , Kamiya N.
Published: March 2016

Monomeric functional proteins, endoglucanase and cellulose-binding modules, were labeled with a designed tetrabiotin ligand unit and assembled to form a one-dimensional protein nanostructure with a topology and modularity similar to those of a natural cellulosome.
Synthesis and characterization of π-conjugated copolymers based on alkyltriazolyl substituted benzodithiophene
Authors: Xie Ruihao , Chen Zhiming , Zhong Wenkai , Zhang Guichuan , Huang Yunping , Ying Lei , Huang Fei , Cao Yong
Published: March 2016

Narrow bandgap conjugated polymers were constructed based on a novel electron-donating building block consisting of an alkyltriazolyl substituted benzodithiophene unit.
DNA damage and mitochondria-mediated apoptosis of A549 lung carcinoma cells induced by biosynthesised silver and platinum nanoparticles
Authors: P. J. Shiny , Mukherjee Amitava , Chandrasekaran Natarajan
Published: March 2016

Therapeutic potential of the biosynthesised silver and platinum nanoparticles against lung carcinoma cell line. Cellular death was induced by oxidative stress followed by apoptosis.
Infrared to-visible upconversion luminescence in Er:Yb:SrFBr nanocrystals
Authors: Dissanayake K. Tauni , Rabuffetti Federico A.
Published: March 2016

The ability of SrFBr nanocrystals codoped with ∼1 mol% of Er3+ and Yb3+ to perform infrared-to-visible light upconversion is demonstrated. Excitation of Yb3+ at 980 nm results in two-photon upconversion and green-yellow luminescence from Er3+, highlighting the potential of alkaline-earth fluorohalides as hosts for Yb3+–Er3+ sensitizer–activator pairs.
A sensitive and versatile method for characterization of protein-mediated transformations of quantum dots
Authors: Matczuk Magdalena , Legat Joanna , Timerbaev Andrei R. , Jarosz Maciej
Published: March 2016

A CE-ICP-MS hyphenated platform was developed to satisfy many expectations for a simple, highly sensitive, and high-throughput monitoring tool for the characterization of the quantum dot–protein conjugates in blood compartments.
Rapid and sensitive monitoring of biocatalytic reactions using ion mobility mass spectrometry
Authors: Yan Cunyu , Schmidberger Jason W. , Parmeggiani Fabio , Hussain Shaneela A. , Turner Nicholas J. , Flitsch Sabine L. , Barran Perdita
Published: March 2016

The combination of stable isotope labelling with direct infusion ion mobility mass spectrometry enabled high-throughput and sensitive monitoring of biocatalytic reactions.
Development of a multi-sugar LC-MS/MS assay using simple chemical derivatization with acetic anhydride
Authors: Licea-Perez Hermes , Junnotula Venkatraman , Zohrabian Sylvia , Karlinsey Molly
Published: March 2016

Carbohydrate analysis poses many analytical challenges, in terms of extraction, chromatographic separation, and detection.
A fluorescence anisotropy study of the DNA hybridization reaction mediated by formation of the C–Ag+–C structure
Authors: Hong Xinying , Huang Hongduan , Chen Mingxing , Liu Feng , Li Na
Published: March 2016

Fluorescence anisotropy was used to study the DNA hybridization mediated by the formation of the C–Ag+–C structure with silver ions.
Synthesis of benzofuro[3,2-b]indoline amines via deamination-interrupted Fischer indolization and their unexpected reactivity towards nucleophiles
Authors: Tomakinian Terry , Guillot Régis , Kouklovsky Cyrille , Vincent Guillaume
Published: March 2016

We report the access to the benzofuro[3,2-b]indoline framework via an interrupted Fischer indolization and its unexpected reactivity towards allyl nucleophiles.
Designing the structure and folding pathway of modular topological bionanostructures
Authors: Ljubetič A. , Drobnak I. , Gradišar H. , Jerala R.
Published: March 2016

Review of recent advances in the design of topologically folded (topofold) biomolecular nano-structures and their folding pathways.
Rare double spin canting antiferromagnetic behaviours in a [Co24] cluster
Authors: Liang Guang-Ming , Ni Qing-Ling , Zou Hua-Hong , Gui Liu-Cheng , Wang Xiu-Jian
Published: March 2016

A fish-basket-shaped [Co24] cluster, [Co24(μ3-O)4(ampc)4(μ3-OH)4(μ2-OH)4(NO3)5(HCO2)22(H2O)10]·[(HCO2)·2(CH3OH)·x(H2O)], was woven by bridging oxygen atoms from O2−, OH−, NO3− and HCO2− groups, and stabilized terminally by a semi-rigid organic ligand 4′,4′-[(dimethylamino)dimethylene]-bis[(1,1′-biphenyl)-2-carboxylate] (ampc−).
Highly efficient photoelectrochemical water splitting by a hybrid tandem perovskite solar cell
Authors: Bin Abd. Rashid , Yusoff Mohd , Jang Jin
Published: March 2016

Herein, we show that graphene can be fully utilized to function as an electrocatalyst in highly efficient photoelectrochemical water splitting.
Triggered and catalyzed self-assembly of hyperbranched DNA structures for logic operations and homogeneous CRET biosensing of microRNA
Authors: Bi Sai , Yue Shuzhen , Wu Qiang , Ye Jiayan
Published: March 2016

Toehold-mediated strand displacement-based nanocircuits are developed by integrating catalytic hairpin assembly with hybridization chain reaction, achieving self-assembly of hyperbranched DNA structures and amplified homogeneous CRET detection of microRNA.
3D-Encapsulated iridium-complexed nanophosphors for highly efficient host-free organic light-emitting diodes
Authors: Han Fuquan , Zhang Xiaolin , Zhang Jing , Wei Ying , Zhang Xinwen , Huang Wei , Xu Hui
Published: March 2016

A nanosize phosphor was found to have favorable luminescence performance, providing its non-doped organic light-emitting diodes with external quantum efficiency of up to 8.5% and near-zero roll-offs at 1000 cd m−2.
Acyl hydrolases from trans-AT polyketide synthases target acetyl units on acyl carrier proteins
Authors: Jenner Matthew , Afonso Jose P. , Kohlhaas Christoph , Karbaum Petra , Frank Sarah , Piel Jörn , Oldham Neil J.
Published: March 2016

Acyl hydrolase (AH) domains are a common feature oftrans-AT PKSs, perform a proofreading function by removing principally acetyl chains from stalled sites.
Transition-metal-free cascade reaction of α-halo-N-tosylhydrazones, indoles and arylboronic acids
Authors: Wu Guojiao , Deng Yifan , Luo Haiqing , Zhou Junliang , Li Tianjiao , Zhang Yan , Wang Jianbo
Published: March 2016

A new transition-metal free three-component coupling of α-halo-N-tosylhydrazones, indoles and arylboronic acids, leading to the synthesis of substituted indole derivatives, has been developed.
NMR analysis of weak molecular interactions using slice-selective experiments via study of concentration gradients in agar gels
Authors: Mitrev Y. , Simova S. , Jeannerat D.
Published: March 2016

Weak molecular interactions can be localized and quantified using a single NMR experiment analysing concentration gradients generated in agar gels.
Revisiting Bangham's law of adsorption-induced deformation: changes of surface energy and surface stress
Authors: Gor Gennady Y. , Bernstein Noam
Published: March 2016

Adsorption-induced deformation has to be described in terms of the change of the surface stress Δfand not the surface energy Δγ. The former explains both expansion and contraction.
Enhancing the strain sensitivity of CoFe2O4at low magnetic fields without affecting the magnetostriction coefficient by substitution of small amounts of Mg for Fe
Authors: Anantharamaiah P. N. , Joy P. A.
Published: March 2016

Strain sensitivity is improved without affecting the magnetostriction coefficient upon substitution of a small amount of Fe by Mg in CoFe2O4.
Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads
Authors: Hernández-Fernández F. , Pavanello M. , Visscher L.
Published: March 2016

Hole transport properties for stacked porphyrins are analyzed with density functional theory.
A phase-field approach to nonequilibrium phase transformations in elastic solids via an intermediate phase (melt) allowing for interface stresses
Authors: Momeni Kasra , Levitas Valery I.
Published: March 2016

A phase-field approach for phase transformations between three different phases at nonequilibrium temperatures with mechanics and interfacial stresses is developed.
Understanding the photophysical properties of chiral dinuclear Re(i) complexes and the role of Re(i) in their complexes
Authors: Liu Chunyu , Si Yanling , Shi Shaoqing , Yang Guochun , Pan Xiumei
Published: March 2016

We have investigated the electronic structure, UV-Vis/CD spectra and the second-order NLO properties of chiral dinuclear Re(i) complexes and elucidated structure–property relationships with the aid of DFT calculations.
Biomimetic catalysis of metal–organic frameworks
Authors: Chen Yao , Ma Shengqian
Published: March 2016

Recent advances in biomimetic catalysis of MOFs have been summarized and reviewed.
Thermoelectric properties of double-substituted tetrahedrites Cu12−xCoxSb4−yTeyS13
Authors: Bouyrie Y. , Sassi S. , Candolfi C. , Vaney J.-B. , Dauscher A. , Lenoir B.
Published: March 2016

This work reports on a detailed study of the thermoelectric properties of the double-substituted tetrahedrites Cu12−xCoxSb4−yTeyS13 in a wide range of temperatures (5–700 K) with a peak ZT of 0.8 at 700 K.
A new family of [CuIILnIIIMV] heterotrimetallic complexes (Ln = La, Gd, Tb; M = Mo, W): model systems to probe exchange interactions and single-molecule magnet properties
Authors: Visinescu Diana , Alexandru Maria-Gabriela , Madalan Augustin M. , Jeon Ie-Rang , Mathonière Corine , Clérac Rodolphe , Andruh Marius
Published: March 2016

Four 3d–4f–4(5)d heterotrimetallic complexes, [L2CuLn(H2O)5(μ-NC)M(CN)7], were obtained from the association of the binuclear 3d–4f complexes and {MV(CN)8}3− metalloligands.
Redox flexibility of iron complexes supported by sulfur-based tris(o-methylenethiophenolato)amine relative to its tripodal oxygen-based congener
Authors: Mondragón Alexander , Martínez-Alanis Paulina R. , Aullón Gabriel , Hernández-Ortega Simón , Robles-Marín Elvis , Flores-Alamo Marcos , Ugalde-Saldívar Víctor M. , Castillo Ivan
Published: March 2016

Tripodal ligands designed to generate a localC3symmetry have resulted in novel types of metal complexes that feature unusual bonding and electronic properties.
Cathodic processes of neodymium(iii) in LiF–NdF3–Nd2O3 melts
Authors: Huang Chao , Liu Xiaolong , Gao Yuan , Liu Shizhe , Li Bing
Published: March 2016

In this paper, cyclic voltammetry and square wave voltammetry are applied to characterize the cathode processes of neodymium ions on a W electrode in LiF–NdF3 melts with or without the metal Nd. The results indicate that neodymium ions in the LiF–NdF3 (2 wt%) melt are reduced in two steps, i.e. Nd3+ → Nd2+ and Nd2+ → Nd0, corresponding to starting reduction potentials of 0.35 V vs. Li+/Li and 0.1 V vs. Li+/Li, respectively. The Nd3+ → Nd2+ process is controlled by mass transfer and the Nd2+ → Nd0 process is controlled by both an interfacial step and mass transfer. But in the LiF–NdF3 melt with excess metal Nd equilibrium, the kinetics of the above two processes are controlled by mass transfer. After potentiostatic electrolysis at 0.35 V in the LiF–NdF3–Nd2O3 melt NdF2 is formed on the Mo cathode, and metallic Nd is obtained by potentiostatic electrolysis at 0.1 V in the LiF–NdF3–Nd2O3–Nd melt, which validates the above electrochemical reduction results.
Three-dimensional splitting microfluidics
Authors: Chen Yongping , Gao Wei , Zhang Chengbin , Zhao Yuanjin
Published: March 2016

Microfluidic systems with three-dimensional splitting structures are excellent for increasing emulsion production.
Polydimethylsiloxane (PDMS) modulates CD38 expression, absorbs retinoic acid and may perturb retinoid signalling
Authors: Futrega Kathryn , Yu Jianshi , Jones Jace W. , Kane Maureen A. , Lott William B. , Atkinson Kerry , Doran Michael R.
Published: March 2016

All-trans retinoic acid (ATRA) is absorbed by PDMS and depleted from culture media, influencing gene expression and phenotype across a range of cell types.
Fluorescent cross-linked supramolecular polymers constructed from a novel self-complementary AABB-type heteromultitopic monomer
Authors: Fang Le , Hu Yuanli , Li Qiang , Xu Shutao , Dhinakarank Manivannan Kalavathi , Gong Weitao , Ning Guiling
Published: March 2016

A novel AABB-type heteromultitopic monomer (APOPV), having a self-complementary perpendicular structure, could solely self-assemble to fluorescent cross-linked supramolecular polymers.
A photo-induced nitroxide trapping method to prepare α,ω-heterotelechelic polymers
Authors: Su Jiahui , Huang Hong , Cui Yanyan , Chen Yingyin , Liu Xiaoxuan
Published: March 2016

A facile and general strategy for the preparation of telechelic polymers is demonstratedviaa photo-induced nitroxide radical trapping method.
MnO nanocrystals incorporated in a N-containing carbon matrix for Li ion battery anodes
Authors: Zhu Chunyu , Han Cheng-gong , Saito Genki , Akiyama Tomohiro
Published: March 2016

In this study, MnO nanocrystals incorporated in a N-containing carbon matrix were fabricated by the facile thermal decomposition of manganese nitrate-glycine gels.
Aryl-triazolyl peptides for efficient phase selective gelation and easy removal of dyes from water
Authors: Srivastava Bhartendu K. , Manheri Muraleedharan K.
Published: March 2016

Fine-tuning the gelation ability of aryl triazolyl peptide 1 by C-terminal modification led to the identification of 2 with the remarkable ability to form highly transparent gels in a wide range of solvents including oils.
The saturation of the gas phase acidity of nHF/AlF3 and nHF/GeF4 (n = 1–6) superacids caused by increasing the number of surrounding HF molecules
Authors: Czapla Marcin , Anusiewicz Iwona , Skurski Piotr
Published: March 2016

The acidic strength of selected Brønsted/Lewis superacids is evaluated on the basis of theoretical calculations carried out at the QCISD/6-311++G(d,p) level.
Screening and scale-up of cerium oxide-based binary/ternary systems as oxidation catalysts
Authors: Sandra F. P. R. , Demirci U. B. , Miele P. , Bernard S.
Published: March 2016

In the present work, seven samples of cerium oxide-based binary and ternary nanoparticles were prepared by a micro emulsion technique to be used as catalysts for carbon and soot oxidations.
Open-air oxidative Mizoroki–Heck reaction of arylsulfonyl hydrazides with alkenes
Authors: Yuen On Ying , So Chau Ming , Kwong Fuk Yee
Published: March 2016

A palladium(ii)-catalyzed oxidative Mizoroki–Heck reaction of arylsulfonyl hydrazides with alkenes was developed employing Pd(OAc)2 and pyridine ligand L9 as a catalyst system and ​atmospheric air as the sole oxidant in an open-vessel manner.
Enzymatic waterborne polyurethane towards a robust and environmentally friendly anti-biofouling coating
Authors: Liu Kai , Su Zhiguo , Miao Shida , Ma Guanghui , Zhang Songping
Published: March 2016

A simple, green, robust and efficient method has been developed for the preparation of an anti-biofouling coating by directly mixing antifouling enzymes with a castor oil-based waterborne polyurethane (WPU) dispersion.
“Rate-limited effect” of reverse intersystem crossing process: the key for tuning thermally activated delayed fluorescence lifetime and efficiency roll-off of organic light emitting diodes
Authors: Cai Xinyi , Li Xianglong , Xie Gaozhan , He Zuozheng , Gao Kuo , Liu Kunkun , Chen Dongcheng , Cao Yong , Su Shi-Jian
Published: March 2016

The rate constant of reverse intersystem crossing was found to be the “rate-limited step” in thermally activated delayed fluorescence lifetime governing.
Studies on the crystal structure, magnetic and conductivity properties of titanium oxycarbide solid solution (TiO1−xCx)
Authors: Miller David N. , Azad Abdul K. , Delpouve Heloise , Quazuguel Lucille , Zhou Jun , Sinha Amit , Wormald Philip , Irvine John T. S.
Published: March 2016

Solid solution of rocksalt TiO1−xCx showing influence of decreasing defect concentration on the evolution of unit cell parameters.
Vapor-based grafting of crosslinked poly(N-vinyl pyrrolidone) coatings with tuned hydrophilicity and anti-biofouling properties
Authors: Sun Min , Wu Qingyun , Xu Juan , He Fang , Brown Alexander P. , Ye Yumin
Published: March 2016

Vapor-based one-step synthesis and grafting of poly(N-vinyl pyrrolidone) enable potent and durable anti-biofouling coatings with tailored structures.
Examining the elemental contribution towards the biodegradation of Mg–Zn–Ca ternary metallic glasses
Authors: Miskovic D. M. , Pohl K. , Birbilis N. , Laws K. J. , Ferry M.
Published: March 2016

Here we analysed Mg–Zn–Ca metallic glasses that are promising biomaterials for orthopaedic applications with a specific emphasis on the individual element's role in biodegradation.
Controlling the surface chemistry of cerium oxide nanoparticles for biological applications
Authors: Gupta Ankur , Das Soumen , Neal Craig J. , Seal Sudipta
Published: March 2016

Room temperature doping of cerium oxide nanoparticles to control the surface chemistry for enhanced biocatalytic activity is proposed.
Human DC-SIGN binds specific human milk glycans
Authors: Noll Alexander J. , Yu Ying , Lasanajak Yi , Duska-McEwen Geralyn , Buck Rachael H. , Smith David F. , Cummings Richard D.
Published: March 2016

Human milk glycans (HMGs) are prebiotics, pathogen receptor decoys and regulators of host physiology and immune responses. Mechanistically, human lectins (glycan-binding proteins, hGBP) expressed by dendritic cells (DCs) are of major interest, as these cells directly contact HMGs. To explore such interactions, we screened many C-type lectins and sialic acid-binding immunoglobulin-like lectins (Siglecs) expressed by DCs for glycan binding on microarrays presenting over 200 HMGs. Unexpectedly, DC-specific intercellular adhesion molecule-3-grabbing non-integrin (DC-SIGN) showed robust binding to many HMGs, whereas other C-type lectins failed to bind, and Siglec-5 and Siglec-9 showed weak binding to a few glycans. By contrast, most hGBP bound to multiple glycans on other microarrays lacking HMGs. An α-linked fucose residue was characteristic of HMGs bound by DC-SIGN. Binding of DC-SIGN to the simple HMGs 2′-fucosyl-lactose (2′-FL) and 3-fucosyl-lactose (3-FL) was confirmed by flow cytometry to beads conjugated with 2′-FL or 3-FL, as well as the ability of the free glycans to inhibit DC-SIGN binding. 2′-FL had an IC50 of ∼1 mM for DC-SIGN, which is within the physiological concentration of 2′-FL in human milk. These results demonstrate that DC-SIGN among the many hGBP expressed by DCs binds to α-fucosylated HMGs, and suggest that such interactions may be important in influencing immune responses in the developing infant.
Endothelial dysfunction in DOCA-salt-hypertensive mice: role of neuronal nitric oxide synthase-derived hydrogen peroxide
Authors: Silva Grazielle C. , Silva Josiane F. , Diniz Thiago F. , Lemos Virginia S. , Cortes Steyner F.
Published: March 2016

Endothelial dysfunction is a common problem associated with hypertension and is considered a precursor to the development of micro- and macro-vascular complications. The present study investigated the involvement of nNOS (neuronal nitric oxide synthase) and H2O2 (hydrogen peroxide) in the impaired endothelium-dependent vasodilation of the mesenteric arteries of DOCA (deoxycorticosterone acetate)-salt-hypertensive mice. Myograph studies were used to investigate the endothelium-dependent vasodilator effect of ACh (acetylcholine). The expression and phosphorylation of nNOS and eNOS (endothelial nitric oxide synthase) were studied by Western blot analysis. Immunofluorescence was used to examine the localization of nNOS and eNOS in the endothelial layer of the mesenteric artery. The vasodilator effect of ACh is strongly impaired in mesenteric arteries of DOCA-salt-hypertensive mice. Non-selective inhibition of NOS sharply reduced the effect of ACh in both DOCA-salt-hypertensive and sham mice. Selective inhibition of nNOS and catalase led to a higher reduction in the effect of ACh in sham than in DOCA-salt-hypertensive mice. Production of H2O2 induced by ACh was significantly reduced in vessels from DOCA-salt-hypertensive mice, and it was blunted after nNOS inhibition. The expression of both eNOS and nNOS was considerably lower in DOCA-salt-hypertensive mice, whereas phosphorylation of their inhibitory sites was increased. The presence of nNOS was confirmed in the endothelial layer of mesenteric arteries from both sham and DOCA-salt-hypertensive mice. These results demonstrate that endothelial dysfunction in the mesenteric arteries of DOCA-salt-hypertensive mice is associated with reduced expression and functioning of nNOS and impaired production of nNOS-derived H2O2. Such findings offer a new perspective for the understanding of endothelial dysfunction in hypertension.
Have You Seen My Teeth? A Case with an Extraordinary Radiologic Finding
Authors: Evman Serdar , Tezel Yelda , Evman Melis , Tezel Çagatay
Published: March 2016

A 55-year-old man was admitted to the emergency department with severe dyspnea and hoarseness, starting immediately after a hypotensive syncope attack at home. Pulmonary auscultation revealed generalized stridor and right-sided wheezing, with no finding in the upper airway on direct laryngoscopy. Chest X-ray and computed thorax tomography revealed a high-density foreign body on the carina, causing partial obstruction in the right main bronchus. The fractured dental plate, probably aspirated during the syncope attack, was successfully removed by rigid bronchoscopy. The postoperative period was uneventful and the patient was discharged on the same day. Rapid physical and radiologic examination of patients with severe acute dyspnea is vital for determining the treatment modality and preventing any potential mortality.
Ethics, performativity and gender: porous and expansive concepts of selving in the performance work of Gretchen Jude and of Nicole Peisl
Authors: Hunter Lynette
Published: March 2016

Situated knowledge theories that focused on processes and contexts for knowing were developed by women in response to finding that what they knew was unspoken or unspeakable not only in various disciplinary fields but also in their lived lives. And it is not surprising that the performativities that sustain knowing rather than knowledge are often the focus of women performers attempting to give form to those not-saids to make living worthwhile. This article discusses the gendered contexts of two women performers for making performative forms and for carrying those forms into performance. Yet the primary focus is on what their work does, and how it generates a felt sense of the somatic complexity of becoming through performative practices and rehearsals. The dancer/choreographer Nicole Peisl and musician/multimedia artist Gretchen Jude are from quite different parts of the Anglo European West yet in practising for non-individual porous and expansive selving, and for collaborative differences that generate emergent form, the work is remarkably similar. In their focus on ethico-poetic politics rather than the politics of social ethics, they offer ways to sustain an engaged situated ethics in the performativity of gender in lived lives as well as in the performance of gender as necessarily multiple. This paper is published as part of a thematic collection dedicated to gender studies.
Catalytically enhanced thermal decomposition of chemically grown silicon oxide layers on Si(001)
Authors: Leroy F. , Passanante T. , Cheynis F. , Curiotto S. , Bussmann E. B. , Müller P.
Published: March 2016

The thermal decomposition of Si dioxide layers formed by wet chemical treatment on Si(001) has been studied by low-energy electron microscopy. Independent nucleations of voids occur into the Si oxide layers that open by reaction at the void periphery. Depending on the voids, the reaction rates exhibit large differences via the occurrence of a nonlinear growth of the void radius. This non-steady state regime is attributed to the accumulation of defects and silicon hydroxyl species at the SiO2/Si interface that enhances the silicon oxide decomposition at the void periphery.
Research Update: Computational materials discovery in soft matter
Authors: Bereau Tristan , Andrienko Denis , Kremer Kurt
Published: March 2016

Soft matter embodies a wide range of materials, which all share the common characteristics of weak interaction energies determining their supramolecular structure. This complicates structure-property predictions and hampers the direct application of data-driven approaches to their modeling. We present several aspects in which these methods play a role in designing soft-matter materials: drug design as well as information-driven computer simulations, e.g., histogram reweighting. We also discuss recent examples of rational design of soft-matter materials fostered by physical insight and assisted by data-driven approaches. We foresee the combination of data-driven and physical approaches a promising strategy to move the field forward.
Daniell method for power spectral density estimation in atomic force microscopy
Authors: Labuda Aleksander
Published: March 2016

An alternative method for power spectral density (PSD) estimation—the Daniell method—is revisited and compared to the most prevalent method used in the field of atomic force microscopy for quantifying cantilever thermal motion—the Bartlett method. Both methods are shown to underestimate the Q factor of a simple harmonic oscillator (SHO) by a predictable, and therefore correctable, amount in the absence of spurious deterministic noise sources. However, the Bartlett method is much more prone to spectral leakage which can obscure the thermal spectrum in the presence of deterministic noise. By the significant reduction in spectral leakage, the Daniell method leads to a more accurate representation of the true PSD and enables clear identification and rejection of deterministic noise peaks. This benefit is especially valuable for the development of automated PSD fitting algorithms for robust and accurate estimation of SHO parameters from a thermal spectrum.
Triplet excited electronic state switching induced by hydrogen bonding: A transient absorption spectroscopy and time-dependent DFT study
Authors: Ravi Kumar Venkatraman , Ariese Freek , Umapathy Siva
Published: March 2016

The solvent plays a decisive role in the photochemistry and photophysics of aromatic ketones. Xanthone (XT) is one such aromatic ketone and its triplet-triplet (T-T) absorption spectra show intriguing solvatochromic behavior. Also, the reactivity of XT towards H-atom abstraction shows an unprecedented decrease in protic solvents relative to aprotic solvents. Therefore, a comprehensive solvatochromic analysis of the triplet-triplet absorption spectra of XT was carried out in conjunction with time dependent density functional theory using the ad hoc explicit solvent model approach. A detailed solvatochromic analysis of the T-T absorption bands of XT suggests that the hydrogen bonding interactions are different in the corresponding triplet excited states. Furthermore, the contributions of non-specific and hydrogen bonding interactions towards differential solvation of the triplet states in protic solvents were found to be of equal magnitude. The frontier molecular orbital and electron density difference analysis of the T1 and T2 states of XT indicates that the charge redistribution in these states leads to intermolecular hydrogen bond strengthening and weakening, respectively, relative to the S0 state. This is further supported by the vertical excitation energy calculations of the XT-methanol supra-molecular complex. The intermolecular hydrogen bonding potential energy curves obtained for this complex in the S0, T1, and T2 states support the model. In summary, we propose that the different hydrogen bonding mechanisms exhibited by the two lowest triplet excited states of XT result in a decreasing role of the nπ∗ triplet state, and are thus responsible for its reduced reactivity towards H-atom abstraction in protic solvents.
Reaction mechanism and reaction coordinates from the viewpoint of energy flow
Authors: Li Wenjin , Ma Ao
Published: March 2016

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C7eq → C7ax transition of the alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition.
Characterizing phonon dynamics using stochastic sampling
Authors: Kunal K. , Aluru N. R.
Published: March 2016

Predicting phonon relaxation time from molecular dynamics (MD) requires a long simulation time to compute the mode energy auto-correlation function. Here, we present an alternative approach to infer the phonon life-time from an approximate form of the energy auto-correlation function. The method requires as an input a set of sampled equilibrium configurations. A stochastic sampling method is used to generate the equilibrium configurations. We consider a truncated Taylor series expansion of the phonon energy auto-correlation function. The different terms in the truncated correlation function are obtained using the stochastic sampling approach. The expansion terms, thus, obtained are in good agreement with the corresponding values obtained using MD. We then use the approximate function to compute the phonon relaxation time. The relaxation time computed using this method is compared with that obtained from the exact correlation function. The two values are in agreement with each other.
Becchi-Rouet-Stora-Tyutin structure for the mixed Weyl-diffeomorphism residual symmetry
Authors: François J. , Lazzarini S. , Masson T.
Published: March 2016

In this paper, we show the compatibility of the so-called “dressing field method,” which allows a systematic reduction of gauge symmetries, with the inclusion of diffeomorphisms in the Becchi-Rouet-Stora-Tyutin (BRST) algebra of a gauge theory. The robustness of the scheme is illustrated on two examples where Cartan connections play a significant role. The former is General Relativity, while the latter concerns the second-order conformal structure where one ends up with a BRST algebra handling both the Weyl residual symmetry and diffeomorphisms of spacetime. We thereby provide a geometric counterpart to the BRST cohomological treatment used in Boulanger [J. Math. Phys. 46, 053508 (2005)] in the construction of a Weyl covariant tensor calculus.
High-density InAs/GaAs1−xSbx quantum-dot structures grown by molecular beam epitaxy for use in intermediate band solar cells
Authors: Debnath M. C. , Mishima T. D. , Santos M. B. , Cheng Y. , Whiteside V. R. , Sellers I. R. , Hossain K. , Laghumavarapu R. B. , Liang B. L. , Huffaker D. L.
Published: March 2016

InAs quantum-dot structures were grown using a GaAs1−xSbx matrix on a GaAs(001) substrate. The use of GaAs1−xSbx for the buffer and cap layers effectively suppressed coalescence between dots and significantly increased the dot density. The highest density (∼3.5 × 1011/cm2) was obtained for a nominal 3.0 monolayer deposition of InAs with an Sb composition of x = 13–14% in the GaAs1−xSbx matrix. When the Sb composition was increased to 18%, the resulting large photoluminescent red shift (∼90 meV) indicated the release of compressive strain inside the quantum dots. For x > 13%, we observed a significant decrease in photoluminescence intensity and an increase in the carrier lifetime (≥4.0 ns). This is attributed to the type-II band alignment between the quantum dots and matrix material.
Minimization of nanosatellite low frequency magnetic fields
Authors: Belyayev S. M. , Dudkin F. L.
Published: March 2016

Small weight and dimensions of the micro- and nanosatellites constrain researchers to place electromagnetic sensors on short booms or on the satellite body. Therefore the electromagnetic cleanliness of such satellites becomes a central question. This paper describes the theoretical base and practical techniques for determining the parameters of DC and very low frequency magnetic interference sources. One of such sources is satellite magnetization, the reduction of which improves the accuracy and stability of the attitude control system. We present design solutions for magnetically clean spacecraft, testing equipment, and technology for magnetic moment measurements, which are more convenient, efficient, and accurate than the conventional ones.