bluuebunny/crossref_metadata_2025 huggingface dataset:
αE-catenin inhibits YAP/TAZ activity to regulate signalling centre formation during tooth development
Authors: Li Chun-Ying , Hu Jimmy , Lu Hongbing , Lan Jing , Du Wei , Galicia Nicole , Klein Ophir D.
Published: July 2016

Embryonic signalling centres are specialized clusters of non-proliferating cells that direct the development of many organs. However, the mechanisms that establish these essential structures in mammals are not well understood. Here we report, using the murine incisor as a model, that αE-catenin is essential for inhibiting nuclear YAP localization and cell proliferation. This function of αE-catenin is required for formation of the tooth signalling centre, the enamel knot (EK), which maintains dental mesenchymal condensation and epithelial invagination. EK formation depends primarily on the signalling function of αE-catenin through YAP and its homologue TAZ, as opposed to its adhesive function, and combined deletion of Yap and Taz rescues the EK defects caused by loss of αE-catenin. These findings point to a developmental mechanism by which αE-catenin restricts YAP/TAZ activity to establish a group of non-dividing and specialized cells that constitute a signalling centre.
A conserved abundant cytoplasmic long noncoding RNA modulates repression by Pumilio proteins in human cells
Authors: Tichon Ailone , Gil Noa , Lubelsky Yoav , Havkin Solomon Tal , Lemze Doron , Itzkovitz Shalev , Stern-Ginossar Noam , Ulitsky Igor
Published: July 2016

Thousands of long noncoding RNA (lncRNA) genes are encoded in the human genome, and hundreds of them are evolutionarily conserved, but their functions and modes of action remain largely obscure. Particularly enigmatic lncRNAs are those that are exported to the cytoplasm, including NORAD—an abundant and highly conserved cytoplasmic lncRNA. Here we show that most of the sequence of NORAD is comprised of repetitive units that together contain at least 17 functional binding sites for the two mammalian Pumilio homologues. Through binding to PUM1 and PUM2, NORAD modulates the mRNA levels of their targets, which are enriched for genes involved in chromosome segregation during cell division. Our results suggest that some cytoplasmic lncRNAs function by modulating the activities of RNA-binding proteins, an activity which positions them at key junctions of cellular signalling pathways.
A whole-genome sequence and transcriptome perspective on HER2-positive breast cancers
Authors: Ferrari Anthony , Vincent-Salomon Anne , Pivot Xavier , Sertier Anne-Sophie , Thomas Emilie , Tonon Laurie , Boyault Sandrine , Mulugeta Eskeatnaf , Treilleux Isabelle , MacGrogan Gaëtan , Arnould Laurent , Kielbassa Janice , Le Texier Vincent , Blanché Hélène , Deleuze Jean-François , Jacquemier Jocelyne , Mathieu Marie-Christine , Penault-Llorca Frédérique , Bibeau Frédéric , Mariani Odette , Mannina Cécile , Pierga Jean-Yves , Trédan Olivier , Bachelot Thomas , Bonnefoi Hervé , Romieu Gilles , Fumoleau Pierre , Delaloge Suzette , Rios Maria , Ferrero Jean-Marc , Tarpin Carole , Bouteille Catherine , Calvo Fabien , Gut Ivo Glynne , Gut Marta , Martin Sancha , Nik-Zainal Serena , Stratton Michael R. , Pauporté Iris , Saintigny Pierre , Birnbaum Daniel , Viari Alain , Thomas Gilles
Published: July 2016

HER2-positive breast cancer has long proven to be a clinically distinct class of breast cancers for which several targeted therapies are now available. However, resistance to the treatment associated with specific gene expressions or mutations has been observed, revealing the underlying diversity of these cancers. Therefore, understanding the full extent of the HER2-positive disease heterogeneity still remains challenging. Here we carry out an in-depth genomic characterization of 64 HER2-positive breast tumour genomes that exhibit four subgroups, based on the expression data, with distinctive genomic features in terms of somatic mutations, copy-number changes or structural variations. The results suggest that, despite being clinically defined by a specific gene amplification, HER2-positive tumours melt into the whole luminal–basal breast cancer spectrum rather than standing apart. The results also lead to a refined ERBB2 amplicon of 106 kb and show that several cases of amplifications are compatible with a breakage–fusion–bridge mechanism.
Chronic hyperglycemia induced via the heterozygous knockout of Pdx1 worsens neuropathological lesion in an Alzheimer mouse model
Authors: Guo Chuang , Zhang Shuai , Li Jia-Yi , Ding Chen , Yang Zhao-Hui , Chai Rui , Wang Xu , Wang Zhan-You
Published: July 2016

Compelling evidence has indicated that dysregulated glucose metabolism links Alzheimer’s disease (AD) and diabetes mellitus (DM) via glucose metabolic products. Nevertheless, because of the lack of appropriate animal models, whether chronic hyperglycemia worsens AD pathologies in vivo remains to be confirmed. Here, we crossed diabetic mice (Pdx1+/− mice) with Alzheimer mice (APP/PS1 transgenic mice) to generate Pdx1+/−/APP/PS1. We identified robust increases in tau phosphorylation, the loss of the synaptic spine protein, amyloid-β (Aβ) deposition and plaque formation associated with increased microglial and astrocyte activation proliferation, which lead to exacerbated memory and cognition deficits. More importantly, we also observed increased glucose intolerance accompanied by Pdx1 reduction, the formation of advanced glycation end-products (AGEs), and the activation of the receptor for AGEs (RAGE) signaling pathways during AD progression; these changes are thought to contribute to the processing of Aβ precursor proteins and result in increased Aβ generation and decreased Aβ degradation. Protein glycation, increased oxidative stress and inflammation via hyperglycemia are the primary mechanisms involved in the pathophysiology of AD. These results indicate the pathological relationship between these diseases and provide novel insights suggesting that glycemic control may be beneficial for decreasing the incidence of AD in diabetic patients and delaying AD progression.
Exploring the induction of preproinsulin-specific Foxp3+ CD4+ Treg cells that inhibit CD8+ T cell-mediated autoimmune diabetes by DNA vaccination
Authors: Stifter Katja , Schuster Cornelia , Schlosser Michael , Boehm Bernhard Otto , Schirmbeck Reinhold
Published: July 2016

DNA vaccination is a promising strategy to induce effector T cells but also regulatory Foxp3+ CD25+ CD4+ Treg cells and inhibit autoimmune disorders such as type 1 diabetes. Little is known about the antigen requirements that facilitate priming of Treg cells but not autoreactive effector CD8+ T cells. We have shown that the injection of preproinsulin (ppins)-expressing pCI/ppins vector into PD-1- or PD-L1-deficient mice induced Kb/A12-21-monospecific CD8+ T cells and autoimmune diabetes. A pCI/ppinsΔA12-21 vector (lacking the critical Kb/A12-21 epitope) did not induce autoimmune diabetes but elicited a systemic Foxp3+ CD25+ Treg cell immunity that suppressed diabetes induction by a subsequent injection of the diabetogenic pCI/ppins. TGF-β expression was significantly enhanced in the Foxp3+ CD25+ Treg cell population of vaccinated/ppins-primed mice. Ablation of Treg cells in vaccinated/ppins-primed mice by anti-CD25 antibody treatment abolished the protective effect of the vaccine and enabled diabetes induction by pCI/ppins. Adoptive transfer of Treg cells from vaccinated/ppins-primed mice into PD-L1−/− hosts efficiently suppressed diabetes induction by pCI/ppins. We narrowed down the Treg-stimulating domain to a 15-residue ppins76–90 peptide. Vaccine-induced Treg cells thus play a crucial role in the control of de novo primed autoreactive effector CD8+ T cells in this diabetes model.
Promising Tools in Prostate Cancer Research: Selective Non-Steroidal Cytochrome P450 17A1 Inhibitors
Authors: Bonomo Silvia , Hansen Cecilie H. , Petrunak Elyse M. , Scott Emily E. , Styrishave Bjarne , Jørgensen Flemming Steen , Olsen Lars
Published: July 2016

Cytochrome P450 17A1 (CYP17A1) is an important target in the treatment of prostate cancer because it produces androgens required for tumour growth. The FDA has approved only one CYP17A1 inhibitor, abiraterone, which contains a steroidal scaffold similar to the endogenous CYP17A1 substrates. Abiraterone is structurally similar to the substrates of other cytochrome P450 enzymes involved in steroidogenesis, and interference can pose a liability in terms of side effects. Using non-steroidal scaffolds is expected to enable the design of compounds that interact more selectively with CYP17A1. Therefore, we combined a structure-based virtual screening approach with density functional theory (DFT) calculations to suggest non-steroidal compounds selective for CYP17A1. In vitro assays demonstrated that two such compounds selectively inhibited CYP17A1 17α-hydroxylase and 17,20-lyase activities with IC50 values in the nanomolar range, without affinity for the major drug-metabolizing CYP2D6 and CYP3A4 enzymes and CYP21A2, with the latter result confirmed in human H295R cells.
TolC plays a crucial role in immune protection conferred by Edwardsiella tarda whole-cell vaccines
Authors: Wang Chao , Peng Bo , Li Hui , Peng Xuan-xian
Published: July 2016

Although vaccines developed from live organisms have better efficacy than those developed from dead organisms, the mechanisms underlying this differential efficacy remain unexplored. In this study, we combined sub-immunoproteomics with immune challenge to investigate the action of the outer membrane proteome in the immune protection conferred by four Edwardsiella tarda whole-cell vaccines prepared via different treatments and to identify protective immunogens that play a key role in this immune protection. Thirteen spots representing five outer membrane proteins and one cytoplasmic protein were identified and it was found that their abundance was altered in relation with the immune protective abilities of the four vaccines. Among these proteins, TolC and OmpA were found to be the key immunogens conferring the first and second highest degrees of protection, respectively. TolC was detected in the two effective vaccines (live and inactivated-30-F). The total antiserum and anti-OmpA titers were higher for the two effective vaccines than for the two ineffective vaccines (inactivated-80-F and inactivated-100). Further evidence demonstrated that the live and inactivated-30-F vaccines demonstrated stronger abilities to induce CD8+ and CD4+ T cell differentiation than the other two evaluated vaccines. Our results indicate that the outer membrane proteome changes dramatically following different treatments, which contributes to the effectiveness of whole-cell vaccines.
Implementing rapid, robust, cost-effective, patient-centred, routine genetic testing in ovarian cancer patients
Authors: George Angela , Riddell Daniel , Seal Sheila , Talukdar Sabrina , Mahamdallie Shazia , Ruark Elise , Cloke Victoria , Slade Ingrid , Kemp Zoe , Gore Martin , Strydom Ann , Banerjee Susana , Hanson Helen , Rahman Nazneen
Published: July 2016

Advances in DNA sequencing have made genetic testing fast and affordable, but limitations of testing processes are impeding realisation of patient benefits. Ovarian cancer exemplifies the potential value of genetic testing and the shortcomings of current pathways to access testing. Approximately 15% of ovarian cancer patients have a germline BRCA1 or BRCA2 mutation which has substantial implications for their personal management and that of their relatives. Unfortunately, in most countries, routine implementation of BRCA testing for ovarian cancer patients has been inconsistent and largely unsuccessful. We developed a rapid, robust, mainstream genetic testing pathway in which testing is undertaken by the trained cancer team with cascade testing to relatives performed by the genetics team. 207 women with ovarian cancer were offered testing through the mainstream pathway. All accepted. 33 (16%) had a BRCA mutation. The result informed management of 79% (121/154) women with active disease. Patient and clinician feedback was very positive. The pathway offers a 4-fold reduction in time and 13-fold reduction in resource requirement compared to the conventional testing pathway. The mainstream genetic testing pathway we present is effective, efficient and patient-centred. It can deliver rapid, robust, large-scale, cost-effective genetic testing of BRCA1 and BRCA2 and may serve as an exemplar for other genes and other diseases.
The impact of conservation-driven translocations on blood parasite prevalence in the Seychelles warbler
Authors: Fairfield Eleanor A. , Hutchings Kimberly , Gilroy Danielle L. , Kingma Sjouke A. , Burke Terry , Komdeur Jan , Richardson David S.
Published: July 2016

Introduced populations often lose the parasites they carried in their native range, but little is known about which processes may cause parasite loss during host movement. Conservation-driven translocations could provide an opportunity to identify the mechanisms involved. Using 3,888 blood samples collected over 22 years, we investigated parasite prevalence in populations of Seychelles warblers (Acrocephalus sechellensis) after individuals were translocated from Cousin Island to four new islands (Aride, Cousine, Denis and Frégate). Only a single parasite (Haemoproteus nucleocondensus) was detected on Cousin (prevalence = 52%). This parasite persisted on Cousine (prevalence = 41%), but no infection was found in individuals hatched on Aride, Denis or Frégate. It is not known whether the parasite ever arrived on Aride, but it has not been detected there despite 20 years of post-translocation sampling. We confirmed that individuals translocated to Denis and Frégate were infected, with initial prevalence similar to Cousin. Over time, prevalence decreased on Denis and Frégate until the parasite was not found on Denis two years after translocation, and was approaching zero prevalence on Frégate. The loss (Denis) or decline (Frégate) of H. nucleocondensus, despite successful establishment of infected hosts, must be due to factors affecting parasite transmission on these islands.
Germline replacement by blastula cell transplantation in the fish medaka
Authors: Li Mingyou , Hong Ni , Xu Hongyan , Song Jianxing , Hong Yunhan
Published: July 2016

Primordial germ cell (PGC) specification early in development establishes the germline for reproduction and reproductive technologies. Germline replacement (GR) is a powerful tool for conservation of valuable or endangered animals. GR is achievable by germ cell transplantation into the PGC migration pathway or gonads. Blastula cell transplantation (BCT) can also lead to the chimeric germline containing PGCs of both donor and host origins. It has remained largely unknown whether BCT is able to achieve GR at a high efficiency. Here we report efficient GR by BCT into blastula embryos in the fish medaka (Oryzias latipes). Specifically, dnd depletion completely ablated host PGCs and fertility, and dnd overexpression remarkably boosted PGCs in donor blastulae. BCT between normal donor and host produced a germline transmission rate of ~4%. This rate was enhanced up to ~30% upon PGC boosting in donors. Most importantly, BCT between PGC-boosted donors and PGC-ablated hosts led to more than 90% fertility restoration and 100% GR. Therefore, BCT features an extremely high efficiency of fertility recovery and GR in medaka. This finding makes medaka an ideal model to analyze genetic and physiological donor-host compatibilities for BCT-mediated surrogate production and propagation of endangered lower vertebrates and biodiversity.
Advanced nanoporous TiO2 photocatalysts by hydrogen plasma for efficient solar-light photocatalytic application
Authors: An Ha-Rim , Park So Young , Kim Hyeran , Lee Che Yoon , Choi Saehae , Lee Soon Chang , Seo Soonjoo , Park Edmond Changkyun , Oh You-Kwan , Song Chan-Geun , Won Jonghan , Kim Youn Jung , Lee Jouhahn , Lee Hyun Uk , Lee Young-Chul
Published: July 2016

We report an effect involving hydrogen (H2)-plasma-treated nanoporous TiO2(H-TiO2) photocatalysts that improve photocatalytic performance under solar-light illumination. H-TiO2 photocatalysts were prepared by application of hydrogen plasma of assynthesized TiO2(a-TiO2) without annealing process. Compared with the a-TiO2, the H-TiO2 exhibited high anatase/brookite bicrystallinity and a porous structure. Our study demonstrated that H2 plasma is a simple strategy to fabricate H-TiO2 covering a large surface area that offers many active sites for the extension of the adsorption spectra from ultraviolet (UV) to visible range. Notably, the H-TiO2 showed strong ·OH free-radical generation on the TiO2 surface under both UV- and visible-light irradiation with a large responsive surface area, which enhanced photocatalytic efficiency. Under solar-light irradiation, the optimized H-TiO2 120(H2-plasma treatment time: 120 min) photocatalysts showed unprecedentedly excellent removal capability for phenol (Ph), reactive black 5(RB 5), rhodamine B (Rho B) and methylene blue (MB) — approximately four-times higher than those of the other photocatalysts (a-TiO2 and P25) — resulting in complete purification of the water. Such well-purified water (>90%) can utilize culturing of cervical cancer cells (HeLa), breast cancer cells (MCF-7), and keratinocyte cells (HaCaT) while showing minimal cytotoxicity. Significantly, H-TiO2 photocatalysts can be mass-produced and easily processed at room temperature. We believe this novel method can find important environmental and biomedical applications.
A sodium channel inhibitor ISTX-I with a novel structure provides a new hint at the evolutionary link between two toxin folds
Authors: Rong Mingqiang , Liu Jiangxin , Zhang Meilin , Wang Gan , Zhao Gang , Wang Guodong , Zhang Yaping , Hu Kaifeng , Lai Ren
Published: July 2016

Members of arachnida, such as spiders and scorpions, commonly produce venom with specialized venom glands, paralyzing their prey with neurotoxins that specifically target ion channels. Two well-studied motifs, the disulfide-directed hairpin (DDH) and the inhibitor cystine knot motif (ICK), are both found in scorpion and spider toxins. As arachnids, ticks inject a neurotoxin-containing cocktail from their salivary glands into the host to acquire a blood meal, but peptide toxins acting on ion channels have not been observed in ticks. Here, a new neurotoxin (ISTX-I) that acts on sodium channels was identified from the hard tick Ixodes scapularis and characterized. ISTX-I exhibits a potent inhibitory function with an IC50 of 1.6 μM for sodium channel Nav1.7 but not other sodium channel subtypes. ISTX-I adopts a novel structural fold and is distinct from the canonical ICK motif. Analysis of the ISTX-I, DDH and ICK motifs reveals that the new ISTX-I motif might be an intermediate scaffold between DDH and ICK and ISTX-I is a clue to the evolutionary link between the DDH and ICK motifs. These results provide a glimpse into the convergent evolution of neurotoxins from predatory and blood-sucking arthropods.
Effects of Fluoroquinolones and Azithromycin on Biofilm Formation of Stenotrophomonas maltophilia
Authors: Wang Aihua , Wang Qinqin , Kudinha Timothy , Xiao Shunian , Zhuo Chao
Published: July 2016

Stenotrophomonas maltophilia is an opportunistic pathogen that causes respiratory and urinary tract infections, as well as wound infections in immunocompromised patients. This pathogen is difficult to treat due to increased resistance to many antimicrobial agents. We investigated the in vitro biofilm formation of S. maltophilia, including effects of fluoroquinolones (FQs) and azithromycin on biofilm formation. The organism initiated attachment to polystyrene surfaces after a 4 h incubation period and reached maximal growth at 18–24 h. In the presence of FQs (moxifloxacin, levofloxacin or ciprofloxacin), the biofilm biomass was significantly reduced (P < 0.05). A lower concentration of moxifloxacin (10 μg/mL) exhibited a better inhibiting effect on biofilm formation than 100 μg/mL (P < 0.01), but with no difference in effect compared to the 50 μg/mL concentration (P > 0.05). However, the inhibitory effects of 10 μg/mL of levofloxacin or ciprofloxacin were slightly less pronounced than those of the higher concentrations. A combination of azithromycin and FQs significantly reduced the biofilm inhibiting effect on S. maltophilia preformed biofilms compared to azithromycin or FQs alone. We conclude that early use of clinically acceptable concentrations of FQs, especially moxifloxacin (10 μg/mL), may possibly inhibit biofilm formation by S. maltophilia. Our study provides an experimental basis for a possible optimal treatment strategy for S. maltophilia biofilm-related infections.
Domain wall pinning in FeCoCu bamboo-like nanowires
Authors: Berganza Eider , Bran Cristina , Jaafar Miriam , Vázquez Manuel , Asenjo Agustina
Published: July 2016

The three dimensional nature of cylindrical magnetic nanowires has opened a new way to control the domain configuration as well as the magnetization reversal process. The pinning effect of the periodic diameter modulations on the domain wall propagation in FeCoCu individual nanowires is determined by Magnetic Force Microscopy, MFM. A main bistable magnetic configuration is firstly concluded from MFM images characterized by the spin reversal between two nearly single domain states with opposite axial magnetization. Complementary micromagnetic simulations confirm a vortex mediated magnetization reversal process. A non-standard variable field MFM imaging procedure allows us to observe metastable magnetic states where the propagating domain wall is pinned at certain positions with enlarged diameter. Moreover, it is demonstrated that it is possible to control the position of the pinned domain walls by an external magnetic field.
Coarsening behaviour of M23C6 carbides in creep-resistant steel exposed to high temperatures
Authors: Godec M. , Skobir Balantič D. A.
Published: July 2016

High operating temperatures can have very deleterious effects on the long-term performance of high-Cr, creep-resistant steels used, for example, in the structural components of power plants. For the popular creep-resistant steel X20CrMoV12.1 we analysed the processes of carbide growth using a variety of analytical techniques: transmission electron microscopy (TEM) and diffraction (TED), scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD). The evolution of the microstructure after different aging times was the basis for a much better understanding of the boundary-migration processes and the growth of the carbides. We present an explanation as to why some locations are preferential for this growth and using EBSD we were able to define the proper orientational relationship between the carbides and the matrix.
One-Dimensional ZnO/Gold Junction for Simultaneous and Versatile Multisensing Measurements
Authors: Miccoli Beatrice , Cauda Valentina , Bonanno Alberto , Sanginario Alessandro , Bejtka Katarzyna , Bella Federico , Fontana Marco , Demarchi Danilo
Published: July 2016

The sensing capabilities of zinc oxide nano/micro-structures have been widely investigated and these structures are frequently used in the fabrication of cutting-edge sensors. However, to date, little attention has been paid to the multi-sensing abilities of this material. In this work, we present an efficient multisensor based on a single zinc oxide microwire/gold junction. The device is able to detect in real time three different stimuli, UV-VIS light, temperature and pH variations. This is thanks to three properties of zinc oxide its photoconductive response, pyroelectricity and surface functionalization with amino-propyl groups, respectively. The three stimuli can be detected either simultaneously or in a sequence/random order. A specific mathematical tool was also developed, together with a design of experiments (DoE), to predict the performances of the sensor. Our micro-device allows reliable and versatile real-time measurements of UV-VIS light, temperature and pH variations. Therefore, it shows great potential for use in the field of sensing for living cell cultures.
Genetic Association of PTPN22 Polymorphisms with Autoimmune Hepatitis and Primary Biliary Cholangitis in Japan
Authors: Umemura Takeji , Joshita Satoru , Yamazaki Tomoo , Komatsu Michiharu , Katsuyama Yoshihiko , Yoshizawa Kaname , Tanaka Eiji , Ota Masao
Published: July 2016

Autoimmune hepatitis (AIH) and primary biliary cholangitis (PBC) are liver-specific autoimmune conditions that are characterized by chronic hepatic damage and often lead to cirrhosis and hepatic failure. Specifically, the protein tyrosine phosphatase N22 (PTPN22) gene encodes the lymphoid protein tyrosine phosphatase, which acts as a negative regulator of T-cell receptor signaling. A missense single nucleotide polymorphism (SNP) (rs2476601) in PTPN22 has been linked to numerous autoimmune diseases in Caucasians. In the present series, nine SNPs in the PTPN22 gene were analyzed in 166 patients with AIH, 262 patients with PBC, and 322 healthy controls in the Japanese population using TaqMan assays. Although the functional rs3996649 and rs2476601 were non-polymorphic in all subject groups, the frequencies of the minor alleles at rs1217412, rs1217388, rs1217407, and rs2488458 were significantly decreased in AIH patients as compared with controls (all Pc < 0.05). There were no significant relationships with PTPN22 SNPs in PBC patients. Interestingly, the AAGTCCC haplotype was significantly associated with resistance to both AIH (odds ratio [OR] = 0.58, P = 0.0067) and PBC (OR = 0.58, P = 0.0048). SNPs in the PTPN22 gene may therefore play key roles in the genetic resistance to autoimmune liver disease in the Japanese.
Sub-wavelength Unidirectional Antenna Realized by Stacked Spoof Localized Surface Plasmon Resonators
Authors: Qin Feifei , Zhang Qiang , Xiao Jun-Jun
Published: July 2016

The use of resonant structures to control scattering strength and directionality is of importance in various electromagnetic systems. Here we propose and demonstrate sub-wavelength unidirectional scattering by two nearby spoof localized surface plasmon resonators for microwave. The principle is that metal surfaces corrugated by grooves can support magnetic dipolar modes, as well as electric dipolar modes. The resonance is essentially dictated by the geometric parameter of the structure, enabling extremely high degrees of freedom for tuning the scattering properties of the resonator. Particularly, by adjusting the thickness of the resonators, we can make the magnetic dipole mode of one resonator have nearly the same resonant frequency with that of the electric dipole mode of the other resonator. We show that nearly zero backscattering happens when the distance between the two resonators is subwavelenght but larger than a certain value, otherwise strong vertical coupling and mode splitting occur. The results can be extended to other frequency bands and might find application in unique resonant devices as a radio frequency (RF) antenna, filter and metasurface.
Thermodynamics of cell-penetrating HIV1 TAT peptide insertion into PC/PS/CHOL model bilayers through transmembrane pores: the roles of cholesterol and anionic lipids
Authors: Hu Yuan , Patel Sandeep
Published: July 2016

Coarse-grain molecular simulations explore thermodynamics of HIV1-TAT permeation into mixed model bilayers of varying concentrations and cholesterol content. The role and nature of transmembrane pores are investigated.
Label-free, ITO-based immunosensor for the detection of a cancer biomarker: Receptor for Activated C Kinase 1
Authors: Bahadır E. B. , Sezgintürk M. K.
Published: July 2016

A new, quite sensitive disposable immunosensor, based on the anti-RACK1 antibody, was developed for the determination of Receptor for Activated C Kinase 1 (RACK1) for the first time.
Gold nanoparticle modified NiTi composite nanosheet coating for efficient and selective solid phase microextraction of polycyclic aromatic hydrocarbons
Authors: Wang Huiju , Zhang Yida , Zhang Min , Zhen Qi , Wang Xuemei , Du Xinzhen
Published: July 2016

A novel, uniform nanosheet coating was hydrothermally grown in situ on pretreated NiTi alloy wire in an aqueous NaOH solution.
Simultaneous and differential determination of drugs and metabolites using the same antibody: difloxacin and sarafloxacin case
Authors: Burkin M. A. , Galvidis I. A.
Published: July 2016

To differentiate the close structurally related fluoroquinolones (FQs) difloxacin (DIF) and its active metabolite/degradant sarafloxacin (SAR) in animal tissues, rabbit polyclonal antibodies against SAR congugated to ethylenediamine modified BSA were used in double format immunoassay.
Accurate determination of arsenic and selenium in plant food samples by using ICP-MS/MS
Authors: Hu Xianqiao , Cao Zhaoyun , Sun Weihua , Yang Huan , Xu Ping , Zhu Zhiwei
Published: July 2016

In this paper, the influence of polyatomic and doubly charged ions on determination of As and Se was evaluated in four different modes. It was found that O2 mass-shift mode was an effective method to remove all interferences.
Formation of amides, their intramolecular reactions for the synthesis of N-heterocycles, and preparation of a marketed drug, sildenafil: a comprehensive coverage
Authors: Laha Joydev K. , Patel Ketul V. , Tummalapalli K. S. Satyanarayana , Dayal Neetu
Published: July 2016

A comprehensive package including new amide formation, their intramolecular reactions for the synthesis of diverse nitrogen heterocycles, and preparation of a marketed drug is described.
Asymmetric synthesis of bicyclic dihydropyrans via organocatalytic inverse-electron-demand oxo-Diels–Alder reactions of enolizable aliphatic aldehydes
Authors: Li Jun-Long , Yang Kai-Chuan , Li Yi , Li Qiang , Zhu Hong-Ping , Han Bo , Peng Cheng , Zhi Yong-Gang , Gou Xiao-Jun
Published: July 2016

An unprecedented highly enantioselective amine catalyzed oxo-IEDDA reaction of cyclic enones with enolizable aldehydes including aqueous acetaldehyde has been developed.
Amorphous and crystalline calcium carbonate phases during carbonation of nanolimes: implications in heritage conservation
Authors: Rodriguez-Navarro Carlos , Elert Kerstin , Ševčík Radek
Published: July 2016

Alcohol dispersions of Ca(OH)2nanoparticles, the so-called nanolimes, carbonate in air following first order kinetics,viaa multistep, non-classical crystallization process involving amorphous and crystalline CaCO3phases.
Molecular gels in the gas phase? Gelator–gelator and gelator–solvent interactions probed by vibrational spectroscopy
Authors: Lozada-Garcia Rolando , Mu Dan , Plazanet Marie , Çarçabal Pierre
Published: July 2016

At the most basic molecular level, it is possible to interrogate a large range of non-covalent interactions ranging from OH → OH hydrogen bonding, to OH → π, and CH → π, all being at the center of gels properties at the macroscopic level.
Understanding the fundamental electrical and photoelectrochemical behavior of a hematite photoanode
Authors: Soares Mario R. S. , Gonçalves Ricardo H. , Nogueira Içamira C. , Bettini Jefferson , Chiquito Adenilson J. , Leite Edson R.
Published: July 2016

Hematite is considered to be the most promising material used as a photoanode for water splitting and here we utilized a sintered hematite photoanode to address the fundamental electrical, electrochemical and photoelectrochemical behavior of this semiconductor oxide.
Can the state of platinum species be unambiguously determined by the stretching frequency of an adsorbed CO probe molecule?
Authors: Aleksandrov Hristiyan A. , Neyman Konstantin M. , Hadjiivanov Konstantin I. , Vayssilov Georgi N.
Published: July 2016

The state of the platinum species may be mistaken based only on the value of the C–O stretching frequency due to overlapping regions of frequencies corresponding to different species.
Influence of the side chain and substrate on polythiophene thin film surface, bulk, and buried interfacial structures
Authors: Xiao Minyu , Jasensky Joshua , Zhang Xiaoxian , Li Yaoxin , Pichan Cayla , Lu Xiaolin , Chen Zhan
Published: July 2016

We elucidated the effects of the polythiophene side chain and the substrate surface hydrophobicity on polythiophene thin film–substrate interfacial interactions; such interactions influence the interfacial structure, bulk film structure, and the surface structure.
Substitutional 4d and 5d impurities in graphene
Authors: Alonso-Lanza Tomás , Ayuela Andrés , Aguilera-Granja Faustino
Published: July 2016

We describe the structural and electronic properties of graphene doped with substitutional impurities of 4d and 5d transition metals.
Editorial for PCCP themed issue “Developments in Density Functional Theory”
Authors: van Leeuwen Robert , Neugebauer Johannes , Visscher Lucas , Bickelhaupt F. Matthias
Published: July 2016

This issue provides an overview of the state-of-the-art of DFT, ranging from mathematical and software developments, via topics in chemical bonding theory, to all kinds of molecular and material properties. Through this issue, we also celebrate the enormous contributions that Evert Jan Baerends has made to this field.
Nanomanipulation and controlled self-assembly of metal nanoparticles and nanocrystals for plasmonics
Authors: Gwo Shangjr , Chen Hung-Ying , Lin Meng-Hsien , Sun Liuyang , Li Xiaoqin
Published: July 2016

We review two complementary approaches for fabricating designable plasmonic metastructures (metamolecules, metasurfaces, metamaterials) with precise and reproducible tunability enabled by plasmonic coupling between constituent metallic nanostructures (plasmonic meta-atoms).
Synthesis and electronic structure determination of uranium(vi) ligand radical complexes
Authors: Herasymchuk Khrystyna , Chiang Linus , Hayes Cassandra E. , Brown Matthew L. , Ovens Jeffrey S. , Patrick Brian O. , Leznoff Daniel B. , Storr Tim
Published: July 2016

Pentagonal bipyramidal uranyl (UO22+) complexes of salen ligands were prepared and the electronic structure of the one-electron oxidized species[1a–c]+were investigated in solution.
A Mn(iii) single ion magnet with tridentate Schiff-base ligands
Authors: Realista S. , Fitzpatrick A. J. , Santos G. , Ferreira L. P. , Barroso S. , Pereira L. C. J. , Bandeira N. A. G. , Neugebauer P. , Hrubý J. , Morgan G. G. , van Slageren J. , Calhorda M. J. , Martinho P. N.
Published: July 2016

Single ion magnet behaviour is reported for a mononuclear Mn(iii) ion with tridentate Schiff-base ligands revealing that the size of the axial anisotropy is the highest reported to date.
Influence of alkyl chain length on sulfated zirconia catalysed batch and continuous esterification of carboxylic acids by light alcohols
Authors: Osatiashtiani Amin , Durndell Lee J. , Manayil Jinesh C. , Lee Adam F. , Wilson Karen
Published: July 2016

Sulfated zirconia in pure and highly dispersed form is a tunable and effective solid acid catalyst for the batch and continuous liquid phase esterification of carboxylic acids.
Multichannel detection of ionic currents through two nanopores fabricated on integrated Si3N4 membranes
Authors: Yanagi Itaru , Akahori Rena , Aoki Mayu , Harada Kunio , Takeda Ken-ichi
Published: July 2016

We demonstrated the simultaneous multichannel detections of clear ionic-current blockades without signal crosstalk when poly(dA)60 passed through two nanopores.
The amino-terminal segment in the β-domain of δ-cadinene synthase is essential for catalysis
Authors: González Verónica , Grundy Daniel J. , Faraldos Juan A. , Allemann Rudolf K.
Published: July 2016

The β-domain of δ-cadinene synthase (DCS) directs desolvation of the active site.
Effect of temperature on the dielectric and ferroelectric properties of a nanocrystalline hexagonal Ba4YMn3O11.5−δ ceramic synthesized by a chemical route
Authors: Yadava Shiva Sundar , Singh Laxman , Sharma Sunita , Mandal K. D. , Singh Narsing B.
Published: July 2016

A Ba4YMn3O11.5−δ (BYMO) nano-crystalline powder was prepared by a novel wet chemical method using metal nitrates and glycine as starting materials.
Chelation as a strategy to reinforce cationic copper surface protection in acidic solutions
Authors: Cai Liang , Feng Xue-Qing , Hua Xin , He Xiao-Peng , Long Yi-Tao , Chen Guo-Rong
Published: July 2016

Surface chelation has been demonstrated to be a promising strategy to address repulsion between protonated corrosion inhibitors and ionized copper surfaces in acids.
Variable temperature spectroelectrochemistry study of silver-doped TiO2 and its influence on the performance of dye sensitized solar cells
Authors: Wei Liguo , Xia Xue , Yang Yulin , Wang Ping , Dong Yuwei , Luan Tianzhu
Published: July 2016

Doping a TiO2 semiconductor with Ag is a promising way to achieve improvements in the properties of DSSCs.
Optical detection of small biomolecule thiamines at a micromolar level by highly luminescent lanthanide complexes with tridentate N-heterocyclic ligands
Authors: Du Ning , Gao Xue , Song Jian , Wang Zhi-Nan , Xing Yong-Heng , Bai Feng-Ying , Shi Zhan
Published: July 2016

Based on the luminescence properties of lanthanide complexes, we found that very fast and extremely sensitive optical detection of thiamines can be achieved for the first time.
Enhanced thermal conductivity for poly(vinylidene fluoride) composites with nano-carbon fillers
Authors: Cao Yong , Liang Minjie , Liu Zhiduo , Wu Yuming , Xiong Xiaoli , Li Chaoyang , Wang Xingming , Jiang Nan , Yu Jinhong , Lin Cheng-Te
Published: July 2016

The GS filler provides stronger enhancement of the thermal conductivity (up to 2.06 W m−1 K−1) in comparison with SF and CNTs, which is approximately 10-fold enhancement in comparison to that of the neat PVDF.
Surface and interface reaction analysis of Zr films deposited on 6H-SiC after thermal annealing
Authors: Njoroge E. G. , Theron C. C. , Hlatshwayo T. T. , Malherbe J. B.
Published: July 2016

Zr films (130 nm) were deposited on a 6H-SiC substrate at room temperature by sputter deposition.
Fe-pyridinedicarboxylate based coordination polymer nanorods as a heterogeneous Fenton catalyst for pollutant degradation
Authors: Li Wen-Juan , Liu Huan , Guo An , Chang Lan , Yao Xi-Yuan , Sun Bi-Zhu , Meng Jia-Lin , Li Yue , Ruan Wen-Juan
Published: July 2016

A Fe-pyridinedicaroxylate based nanoscale coordination polymer works as a Fenton catalyst to degrade pollutants by the formation of ˙OH and high-valent iron species.
Non-isothermal crystallization kinetics, thermal degradation behavior and mechanical properties of poly(lactic acid)/MOF composites prepared by melt-blending methods
Authors: Dai Xiu , Cao Yu , Shi Xiaowei , Wang Xinlong
Published: July 2016

In this article, poly(lactic acid)/metal–organic framework composites were prepared by melt-blending method and the effects of MOFs on the non-isothermal crystallization, thermal degradation and mechanical property of poly(lactic acid) were studied.
Preparation of rGO/ZrP as a new adsorbent in dibenzothiophene removal from n-decane with high capacities and good regenerability
Authors: Safari Mostafa , Ghiaci Mehran , Rahimi Farideh
Published: July 2016

In this work, reduced graphene oxide (rGO)/zirconium phosphate (ZrP) nanosheets were prepared by intercalation of graphene oxide (GO) between ZrP layers followed by its reduction to rGO.
Pyrene appended thymine derivative for selective turn-on fluorescence sensing of uric acid in live cells
Authors: Sahoo Prithidipa , Sarkar Himadri Sekhar , Das Sujoy , Maiti Kalipada , Uddin Md Raihan , Mandal Sukhendu
Published: July 2016

A new ‘turn-ON’ fluorescent probe, pyrene appended thymine acetamide (PTA), with high sensitivity and selectivity for the detection of uric acid (UA) was developed and first time imaging of uric acid in living cells in water was achieved.
Putting an ultrahigh concentration of amine groups into a metal–organic framework for CO2capture at low pressures
Authors: Liao Pei-Qin , Chen Xun-Wei , Liu Si-Yang , Li Xu-Yu , Xu Yan-Tong , Tang Minni , Rui Zebao , Ji Hongbing , Zhang Jie-Peng , Chen Xiao-Ming
Published: July 2016

Hydrazine can be grafted in CPO-27-Mg/MOF-74-Mg to provide an ultrahigh concentration of amine groups on the pore surface, giving an exceptionally high CO2capture performance, especially at extremely low pressures.
Chiral oily streaks in a smectic-A liquid crystal
Authors: Nemitz Ian R. , Ferris Andrew J. , Lacaze Emmanuelle , Rosenblatt Charles
Published: July 2016

The liquid crystal 8CB was doped with the chiral agent CB15 and spin-coated onto a substrate treated for planar alignment of the director, resulting in a film of thickness several hundred nm in the smectic-A phase. The resulting oily streaks were found to undergo a temperature- and concentration-dependent rotation with respect to the easy axis normal.
Lipopolysaccharide attached to urban particulate matter 10 suppresses immune responses in splenocytes while particulate matter itself activates NF-κB
Authors: Song Yuan , Ichinose Takamichi , He Miao , He Cuiying , Morita Kentaro , Yoshida Yasuhiro
Published: July 2016

We previously reported that Asian sand dust (ASD), which contains particulate matter (PM) less than 10 μm in diameter (PM10), induced subacute inflammation in splenocytes.
An antibody that prevents serpin polymerisation acts by inducing a novel allosteric behaviour
Authors: Motamedi-Shad Neda , Jagger Alistair M. , Liedtke Maximilian , Faull Sarah V. , Nanda Arjun Scott , Salvadori Enrico , Wort Joshua L. , Kay Christopher W.M. , Heyer-Chauhan Narinder , Miranda Elena , Perez Juan , Ordóñez Adriana , Haq Imran , Irving James A. , Lomas David A.
Published: July 2016

Serpins are important regulators of proteolytic pathways with an antiprotease activity that involves a conformational transition from a metastable to a hyperstable state. Certain mutations permit the transition to occur in the absence of a protease; when associated with an intermolecular interaction, this yields linear polymers of hyperstable serpin molecules, which accumulate at the site of synthesis. This is the basis of many pathologies termed the serpinopathies. We have previously identified a monoclonal antibody (mAb4B12) that, in single-chain form, blocks α1-antitrypsin (α1-AT) polymerisation in cells. Here, we describe the structural basis for this activity. The mAb4B12 epitope was found to encompass residues Glu32, Glu39 and His43 on helix A and Leu306 on helix I. This is not a region typically associated with the serpin mechanism of conformational change, and correspondingly the epitope was present in all tested structural forms of the protein. Antibody binding rendered β-sheet A — on the opposite face of the molecule — more liable to adopt an ‘open’ state, mediated by changes distal to the breach region and proximal to helix F. The allosteric propagation of induced changes through the molecule was evidenced by an increased rate of peptide incorporation and destabilisation of a preformed serpin–enzyme complex following mAb4B12 binding. These data suggest that prematurely shifting the β-sheet A equilibrium towards the ‘open’ state out of sequence with other changes suppresses polymer formation. This work identifies a region potentially exploitable for a rational design of ligands that is able to dynamically influence α1-AT polymerisation.
Bandgap modulation in photoexcited topological insulator Bi2Te3 via atomic displacements
Authors: Hada Masaki , Norimatsu Katsura , Tanaka Sei′ichi , Keskin Sercan , Tsuruta Tetsuya , Igarashi Kyushiro , Ishikawa Tadahiko , Kayanuma Yosuke , Miller R. J. Dwayne , Onda Ken , Sasagawa Takao , Koshihara Shin-ya , Nakamura Kazutaka G.
Published: July 2016

The atomic and electronic dynamics in the topological insulator (TI) Bi2Te3 under strong photoexcitation were characterized with time-resolved electron diffraction and time-resolved mid-infrared spectroscopy. Three-dimensional TIs characterized as bulk insulators with an electronic conduction surface band have shown a variety of exotic responses in terms of electronic transport when observed under conditions of applied pressure, magnetic field, or circularly polarized light. However, the atomic motions and their correlation between electronic systems in TIs under strong photoexcitation have not been explored. The artificial and transient modification of the electronic structures in TIs via photoinduced atomic motions represents a novel mechanism for providing a comparable level of bandgap control. The results of time-domain crystallography indicate that photoexcitation induces two-step atomic motions: first bismuth and then tellurium center-symmetric displacements. These atomic motions in Bi2Te3 trigger 10% bulk bandgap narrowing, which is consistent with the time-resolved mid-infrared spectroscopy results.
Photodissociation dynamics of OCS near 214 nm using ion imaging
Authors: Wei Wei , Wallace Colin J. , McBane George C. , North Simon W.
Published: July 2016

The OCS photodissociation dynamics of the dominant S(1D2) channel near 214 nm have been studied using velocity map ion imaging. We report a CO vibrational branching ratio of 0.79:0.21 for v = 0:v = 1, indicating substantially higher vibrational excitation than that observed at slightly longer wavelengths. The CO rotational distribution is bimodal for both v = 0 and v = 1, although the bimodality is less pronounced than at longer wavelengths. Vector correlations, including rotational alignment, indicate that absorption to both the 21A′ (A) and 11A″ (B) states is important in the lower-j part of the rotational distribution, while only 21A′ state absorption contributes to the upper part; this conclusion is consistent with work at longer wavelengths. Classical trajectory calculations including surface hopping reproduce the measured CO rotational distributions and their dependence on wavelength well, though they underestimate the v = 1 population. The calculations indicate that the higher-j peak in the rotational distribution arises from molecules that begin on the 21A′ state but make nonadiabatic transitions to the 11A′ (X) state during the dissociation, while the lower-j peak arises from direct photodissociation on either the 21A′ or the 11A″ states, as found in previous work.
Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks
Authors: Byrd Jason N. , Lutz Jesse J. , Jin Yifan , Ranasinghe Duminda S. , Montgomery John A. , Perera Ajith , Duan Xiaofeng F. , Burggraf Larry W. , Sanders Beverly A. , Bartlett Rodney J.
Published: July 2016

The accurate determination of the preferred Si12C12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC3 to Si12C12. It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si12C12 isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.