bluuebunny/crossref_metadata_2025 huggingface dataset:
A surprising way to control the charge transport in molecular electronics: the subtle impact of the coverage of self-assembled monolayers of floppy molecules adsorbed on metallic electrodes
Authors: Bâldea Ioan
Published: May 2017

Inspired by earlier attempts in organic electronics aiming at controlling charge injection from metals into organic materials by manipulating the Schottky energy barrier using self-assembled monolayers (SAMs), recent experimental and theoretical work in molecular electronics showed that metal–organic interfaces can be controlled via changes in the metal work function that are induced by SAMs. In this paper we indicate a different route to achieve interface-driven control over the charge transfer/transport at the molecular scale. It is based on the fact that, in floppy molecule based SAMs, the molecular conformation can be tuned by varying the coverage of the adsorbate. We demonstrate this effect with the aid of benchmark molecules that are often used to fabricate nanojunctions and consist of two rings that can easily rotate relative to each other. We show that, by varying the coverage of the SAM, the twisting angle φ of the considered molecular species can be modified by a factor of two. Given the fact that the low bias conductance G scales as cos2 φ, this results in a change in G of over one order of magnitude for the considered molecular species. Tuning the twisting angle by controlling the SAM coverage may be significant, e.g., for current efforts to fabricate molecular switches. Conversely, the lack of control over the local SAM coverage may be problematic for the reproducibility and interpretation of the STM (scanning tunneling microscope) measurements on repeatedly forming single molecule break junctions.
Correction: Metabolomic profiling and biochemical evaluation of the follicular fluid of endometriosis patients
Authors: Santonastaso Marianna , Pucciarelli Alessia , Costantini Susan , Caprio Francesca , Sorice Angela , Capone Francesca , Natella Antonella , Iardino Patrizia , Colacurci Nicola , Chiosi Emilio
Published: May 2017

Correction for ‘Metabolomic profiling and biochemical evaluation of the follicular fluid of endometriosis patients’ by Marianna Santonastaso et al., Mol. BioSyst., 2017, DOI: 10.1039/c7mb00181a.
A fluorescent probe for ratiometric imaging of exogenous and intracellular formed hypochlorous acid in lysosomes
Authors: Ren Mingguang , Nie Jing , Deng Beibei , Zhou Kai , Wang Jian-Yong , Lin Weiying
Published: May 2017

We have developed a new small-molecule based lysosome-targeted ratiometric fluorescent HOCl probe (FL-HA). Fluorescence imaging shows that FL-HA is suitable for ratiometric visualization of HOCl within lysosomes in living cells.
An interesting ring cleavage of a 1,2,4-oxadiazole ring
Authors: Yu Qiong , Cheng Guangbin , Ju Xuehai , Lu Chunxu , Yang Hongwei
Published: May 2017

Ring-opening reaction: owing to the instability of the 1,2,4-oxadiazole ring under acidic conditions, unexpected compounds 2 and 3 were obtained. Compound 2 exhibits an oxygen balance of zero, density of 1.89 g cm−1 and detonation velocity of 9307 m s−1 as well as impact sensitivity of 20 J.
Five-nanometer ZnSn2O4:Cr,Eu ultra-small nanoparticles as new near infrared-emitting persistent luminescent nanoprobes for cellular and deep tissue imaging at 800 nm
Authors: Li Jin-Lei , Shi Jun-Peng , Wang Cheng-Cheng , Li Peng-Hui , Yu Zhen-Feng , Zhang Hong-Wu
Published: May 2017

Schematic illustration of the synthesis, functionalization and repeated in vivo simulated deep tissue imaging of ZSO NPLNPs.
A general route to chiral nanostructures from helical polymers: P/M switch via dynamic metal coordination
Authors: Arias Sandra , Núñez-Martínez Manuel , Quiñoá Emilio , Riguera Ricardo , Freire Félix
Published: May 2017

Macroscopically enantiomeric chiral nanospheres made from P or M helical polymer metal complexes can be obtained via dynamic coordination chemistry.
Asymmetric synthesis of chromans via the Friedel–Crafts alkylation–hemiketalization catalysed by an N,N′-dioxide scandium(iii) complex
Authors: Hao Xiaoyu , Lin Lili , Tan Fei , Ge Shulin , Liu Xiaohua , Feng Xiaoming
Published: May 2017

The direct and sequential Friedel–Crafts alkylation/hemiketalization procedures for the synthesis of chiral chromans resulted in excellent yields, high enantioselectivities and high diastereoselectivities for a broad range of substrates.
Physicochemical characterization to assess Ni and Zn incorporation into zeotype SAPO-34 nanoparticles synthesized with different mixing methods through ultrasound-promoted crystallization
Authors: Marzpour Shalmani F. , Halladj R. , Askari S.
Published: May 2017

The effect of synthesis parameters on the properties of Ni- and Zn-containing SAPO-34 nanoparticles prepared by applying insonation was investigated to elucidate how the isomorphous substitution of metal ions was influenced by synthesis conditions.
Preparation of sponge-like porous SiO2antireflective coatings with excellent environment-resistance by an acid-catalysed sol–gel method
Authors: Xia Bibo , Luo Jianhui , Li Yuanyang , Yang Bowen , Zhang Shuming , jiang Bo
Published: May 2017

Silica coatings with high-transmittance and excellent environment-resistance property were prepared by adding hexamethyldisilazane (HMDS) into acid-catalyzed through sol–gel method.
Particle size effects on structural and optical properties of BaF2 nanoparticles
Authors: Andrade Adriano B. , Ferreira Nilson S. , Valerio Mário E. G.
Published: May 2017

Barium fluoride (BaF2) nanoparticles (NPs) with different sizes were produced through a hydrothermal microwave method (HTMW). We have found that microstructural strain is induced by the surface stress in the nanoparticles.
Multifunctional polyurethane-vitrimers completely based on transcarbamoylation of carbamates: thermally-induced dual-shape memory effect and self-welding
Authors: Yan Peiyao , Zhao Wei , Fu Xiaowei , Liu Zhimeng , Kong Weibo , Zhou Changlin , Lei Jingxin
Published: May 2017

The polyurethane-vitrimers with the properties of reprocessing, thermally-induced dual-shape memory effect and self-welding would reduce waste and accumulated pollution of crosslinking polymer.
A fluorescent and colorimetric sensor based on a porphyrin doped polystyrene nanoporous fiber membrane for HCl gas detection
Authors: Hu Min , Kang Weimin , Zhao Yixia , Shi Jie , Cheng Bowen
Published: May 2017

A fluorescent and colorimetric HCl gas sensor based on the use of the optical probe 5,10,15,20-tetraphenylporphyrin (TPPH2) contained in a polystyrene nanoporous fiber membrane was facilely fabricated by electrospinning method.
Synthesis of three-dimensional ordered mesoporous MnOx/CeO2 bimetal oxides for the catalytic combustion of chlorobenzene
Authors: Wu Liyao , He Fei , Luo Jiaqi , Liu Shantang
Published: May 2017

A series of CeO2 supported ordered mesoporous MnOx/CeO2 bimetal oxides with 3-D bi-continuous pore structure were prepared by an incipient-wetness impregnation method, and used in the catalytic combustion of chlorobenzene (CB) as a model of dioxins.
Effects of the surface chemistry and structure of carbon nanotubes on the coating of glucose oxidase and electrochemical biosensors performance
Authors: González-Gaitán Carolina , Ruiz-Rosas Ramiro , Morallón Emilia , Cazorla-Amorós Diego
Published: May 2017

Glucose oxidase has been immobilized on multiwall and herringbone carbon nanotubes for glucose biosensing.
Effects of Ir-doping on the transition from oxidative coupling to partial oxidation of methane in La2O3–CeO2 nanofiber catalysts: spatial concentration and temperature profiles
Authors: Noon D. , Zohour B. , Bae A. , Seubsai A. , Senkan S.
Published: May 2017

The spatial profiles suggest this direct CH4 partial oxidation to syngas may ensue by a hybrid of established kinetic mechanisms.
Movement patterns of ellipsoidal particles with different axial ratios in three-body abrasion of monocrystalline copper: a large scale molecular dynamics study
Authors: Fang Liang , Sun Kun , Shi Junqin , Zhu Xiangzheng , Zhang Yanan , Chen Juan , Sun Jiapeng , Han Jing
Published: May 2017

In this paper, the movement patterns of monocrystalline diamond ellipsoidal particles, which are sandwiched between monocrystalline copper workpieces, were investigated by large-scale molecular dynamics (MD).
Effect of dietary oxidized tyrosine products on insulin secretion via the oxidative stress-induced mitochondria damage in mice pancreas
Authors: Ding Yin-Yi , Cheng Xiang-Rong , Li Zhu-Qing , Wu Sha-Ji , Yang Yuhui , Shi Yong-Hui , Le Guo-Wei
Published: May 2017

The findings suggested that decreased insulin secretion triggered by OTPs may be mediated by oxidative stress and mitochondrial damage in pancreatic β cells.
Insights into the role of the interface defects density and the bandgap of the back surface field for efficient p-type silicon heterojunction solar cells
Authors: Wang Fengyou , Gao Yanbo , Pang Zhenyu , Yang Lili , Yang Jinghai
Published: May 2017

Interface defects and the back surface field of p-type heterojunction solar cells are investigated for achieving high performance.
Controllable permittivity in 3D Fe3O4/CNTs network for remarkable microwave absorption performances
Authors: Zhu Lingyu , Zeng Xiaojun , Chen Meng , Yu Ronghai
Published: May 2017

Fe3O4 porous spheres are anchored onto carbon nanotubes (CNTs) to form three-dimension Fe3O4/CNTs nanocomposites, which exhibit remarkable EM microwave absorption performances with RL value of −51 dB at 5.52 GHz and effective bandwidth of 3.9 GHz.
[MIII2MII3]n+ trigonal bipyramidal cages based on diamagnetic and paramagnetic metalloligands
Authors: Sanz S. , O'Connor H. M. , Martí-Centelles V. , Comar P. , Pitak M. B. , Coles S. J. , Lorusso G. , Palacios E. , Evangelisti M. , Baldansuren A. , Chilton N. F. , Weihe H. , McInnes E. J. L. , Lusby P. J. , Piligkos S. , Brechin E. K.
Published: May 2017

A family of [MIII2MII3]n+ trigonal bipyramidal cages are characterised in the solution and solid state.
Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations
Authors: Kucharyson J. F. , Cheng L. , Tung S. O. , Curtiss L. A. , Thompson L. T.
Published: May 2017

New active materials are needed to improve the performance and reduce the cost of non-aqueous redox flow batteries (RFBs) for grid-scale energy storage applications.
Surface structure and anion order of the oxynitride LaTiO2N
Authors: Ninova Silviya , Aschauer Ulrich
Published: May 2017

Anions reorder at the LaTiO2N (001) surface to compensate polarity leading to LaN terminations instead of mixed anionic bulk planes.
Photon-generated carriers excite superoxide species inducing long-term photoluminescence enhancement of MAPbI3 perovskite single crystals
Authors: Feng Xiyuan , Su Huimin , Wu Yinghui , Wu Han , Xie Jian , Liu Xinke , Fan Jin , Dai Junfeng , He Zhubing
Published: May 2017

Superoxides, produced by the reaction of O2 with photon-generated electrons, with the assistance of iodine vacancies and lead ions, lead to photoluminescence enhancements in perovskites.
Biomass-derived hierarchical porous carbons: boosting the energy density of supercapacitors via an ionothermal approach
Authors: Liu Yuchuan , Huang Baobing , Lin Xiaoxiao , Xie Zailai
Published: May 2017

High mass energy density coupled with high power density is highly desired for electrical double-layer capacitors.
Facile fabrication of pH-sensitive peptide–inorganic hollow spheres using a template-free method
Authors: Yang Huiqin , Chen Deqiang , Xiao Ruiqiu , Guo Hongzhen , Liu Xiang , Nie Huali
Published: May 2017

The self-assembly of a heptapeptide and phosphotungstic acid into hollow spheres with pH-responsive properties was achieved using a template-free method.
Conformation and self-assembly changes of isomeric peptide amphiphiles influenced by switching tyrosine in the sequences
Authors: Zhao Fangyi , Guo Hui , Zhang Zhidong , Ye John , Liu Longlong , Zhao Chun-Xia , Shao Zhengzhong
Published: May 2017

By simply switching the location of Tyr in isomeric peptide amphiphiles of C12-(GA)3GY, the varied conformations between the β-sheet and disordered one of these peptide amphiphiles and the alternating morphologies between nanofibers and nanospheres of their assemblies are revealed.
Two-dimensional tetragonal AlP monolayer: strain-tunable direct–indirect band-gap and semiconductor–metal transitions
Authors: Liu Chun-Sheng , Teng Zi-Wei , Ye Xiao-Juan , Yan Xiao-Hong
Published: May 2017

A stable tetragonal AlP monolayer with tunable band-gap is predicted to possess good mobility and photoresponse in the visible light range.
Combined optimization of emission layer morphology and hole-transport layer for enhanced performance of perovskite light-emitting diodes
Authors: Meng Fanyuan , Zhang Chongyang , Chen Dongcheng , Zhu Weiguo , Yip Hin-Lap , Su Shi-Jian
Published: May 2017

We report an effective approach for preparing high-quality perovskite films via blending with PVK and post-crystal modification to obtain efficient green PeLEDs with the combination of a co-mixed HTL.
Circularly polarized luminescence of chiral 1,8-naphthalimide-based pyrene fluorophore induced via supramolecular self-assembly
Authors: Liu Shuai , Li Fei , Wang Yuxiang , Li Xiaojing , Zhu Chengjian , Cheng Yixiang
Published: May 2017

Chiral 1,8-naphthalimide-based enantiomers incorporating d/l-alanine and pyrene fluorophore moieties can exhibit strong CPL signals in the aggregate state due to supramolecular self-assembly via strong π–π stacking interactions.
A self-consistent structural perturbation approach for determining the magnitude and extent of allosteric coupling in proteins
Authors: Rajasekaran Nandakumar , Naganathan Athi N.
Published: May 2017

Elucidating the extent of energetic coupling between residues in single-domain proteins, which is a fundamental determinant of allostery, information transfer and folding cooperativity, has remained a grand challenge. While several sequence- and structure-based approaches have been proposed, a self-consistent description that is simultaneously compatible with unfolding thermodynamics is lacking. We recently developed a simple structural perturbation protocol that captures the changes in thermodynamic stabilities induced by point mutations within the protein interior. Here, we show that a fundamental residue-specific component of this perturbation approach, the coupling distance, is uniquely sensitive to the environment of a residue in the protein to a distance of ∼15 Å. With just the protein contact map as an input, we reproduce the extent of percolation of perturbations within the structure as observed in network analysis of intra-protein interactions, molecular dynamics simulations and NMR-observed changes in chemical shifts. Using this rapid protocol that relies on a single structure, we explain the results of statistical coupling analysis (SCA) that requires hundreds of sequences to identify functionally critical sectors, the propagation and dissipation of perturbations within proteins and the higher-order couplings deduced from detailed NMR experiments. Our results thus shed light on the possible mechanistic origins of signaling through the interaction network within proteins, the likely distance dependence of perturbations induced by ligands and post-translational modifications and the origins of folding cooperativity through many-body interactions.
Glioblastoma-derived cells in vitro unveil the spectrum of drug resistance capability – comparative study of tumour chemosensitivity in different culture systems
Authors: Witusik-Perkowska Monika , Zakrzewska Magdalena , Sikorska Beata , Papierz Wielislaw , Jaskolski Dariusz J. , Szemraj Janusz , Liberski Pawel P.
Published: May 2017

Resistance to cancer drugs is a complex phenomenon which could be influenced by in vitro conditions. However, tumour-derived cell cultures are routinely used for studies related to mechanisms of drug responsiveness or the search for new therapeutic approaches. The purpose of our work was to identify the potential differences in drug resistance and response to treatment of glioblastoma with the use of three in vitro models: traditional adherent culture, serum-free spheroid culture and novel adherent serum-free culture.

The experimental models were evaluated according to ‘stemness state‘ and epithelial-to-mesenchymal transition (EMT) status, invasion capability and their expression pattern of genes related to the phenomenon of tumour drug resistance. Additionally, the response to drug treatments of three different culture models was compared with regard to the type of cell death.

Multi-gene expression profiling revealed differences between examined culture types with regard to the expression pattern of the selected genes. Functionally, the examined genes were related to drug resistance and metabolism, DNA damage and repair and cell cycle control, and included potential therapeutic targets.

Cytotoxicity analyses confirmed that environmental factors can influence not only the molecular background of glioblastoma drug-resistance and efficiency of treatment, but also the mechanisms/pathways of cell death, which was reflected by a distinct intensification of apoptosis and autophagy observed in particular culture models. Our results suggest that parallel exploitation of different in vitro experimental models can be used to reveal the spectrum of cancer cell resistance capability, especially regarding intra-heterogeneous glioblastomas.
Endothelial Nox1 oxidase assembly in human pulmonary arterial hypertension; driver of Gremlin1-mediated proliferation
Authors: Ghouleh Imad Al , Sahoo Sanghamitra , Meijles Daniel N. , Amaral Jefferson H. , de Jesus Daniel S. , Sembrat John , Rojas Mauricio , Goncharov Dmitry A. , Goncharova Elena A. , Pagano Patrick J.
Published: May 2017

Pulmonary arterial hypertension (PAH) is a rapidly degenerating and devastating disease of increased pulmonary vessel resistance leading to right heart failure. Palliative modalities remain limited despite recent endeavors to investigate the mechanisms underlying increased pulmonary vascular resistance (PVR), i.e. aberrant vascular remodeling and occlusion. However, little is known of the molecular mechanisms responsible for endothelial proliferation, a root cause of PAH-associated vascular remodeling. Lung tissue specimens from PAH and non-PAH patients and hypoxia-exposed human pulmonary artery endothelial cells (ECs) (HPAEC) were assessed for mRNA and protein expression. Reactive oxygen species (ROS) were measured using cytochrome c and Amplex Red assays. Findings demonstrate for the first time an up-regulation of NADPH oxidase 1 (Nox1) at the transcript and protein level in resistance vessels from PAH compared with non-PAH patients. This coincided with an increase in ROS production and expression of bone morphogenetic protein (BMP) antagonist Gremlin1 (Grem1). In HPAEC, hypoxia induced Nox1 subunit expression, assembly, and oxidase activity leading to elevation in sonic hedgehog (SHH) and Grem1 expression. Nox1 gene silencing abrogated this cascade. Moreover, loss of either Nox1, SHH or Grem1 attenuated hypoxia-induced EC proliferation. Together, these data support a Nox1-SHH-Grem1 signaling axis in pulmonary vascular endothelium that is likely to contribute to pathophysiological endothelial proliferation and the progression of PAH. These findings also support targeting of Nox1 as a viable therapeutic option to combat PAH.
Covariance differencing‐based angle estimation method for bistatic multiple‐input–multiple‐output radar in unknown coloured noise
Authors: Wen Fangqing , Zhang Zijing , Wang Ke , Sheng Guanqun
Published: May 2017

A new angle estimation method is developed for bistatic multiple‐input–multiple‐output radar in the presence of unknown coloured noise. By utilising covariance differencing, the proposed method can eliminate influence of coloured noise effectively. Then, the angles are determined from the subspace estimate with the help of reduced‐dimension multiple signal classification (MUSIC) method. The proposed method does not incur virtual aperture loss, and it is suitable for arbitrary array manifold. Numerical simulations verify the effectiveness of the authors’ method.
Role of Endoscopic Third Ventriculostomy in Shunt Malfunction
Authors: Sobti Shivender , Choudhary Ajay , Bhaskar Suryanaraynam , Gupta Laxmi
Published: May 2017

Background Shunt placement was a standard treatment for patients with hydrocephalus. The risk of shunt malfunction is quite high. Endoscopic third ventriculostomy (ETV) for hydrocephalus is an important advancement for patients with hydrocephalus. The aim is to study the role of ETV in patients with ventriculoperitoneal shunt malfunction.

Methods A prospective study of 21 patients with shunt malfunction, who underwent secondary ETV instead of shunt revision, was conducted in Department of Neurosurgery, PGIMER, and Dr. RML Hospital, New Delhi. Patients data included age, cause of hydrocephalus, number of previous shunt surgeries, and outcome after ETV. Shunt was removed in all patients at the time of ETV. Success was defined as shunt independence till the last follow-up.

Results There were 17 males and 4 females. The age range was 2 months to 53 years. Eleven patients had communicating and 10 patients had noncommunicating hydrocephalus. Overall success rate of ETV was 61.90% with 80% (8/10) in noncommunicating and 45.45% (5/11) in communicating hydrocephalus. None of the possible contributing factors for successful ETV, including age (p = 0.088), the etiology of hydrocephalus (p = 0.296), and number of previous shunt surgeries (p = 0.399), were statistically significantly correlated with outcome in our series. Overall complication rate was 14.2%. No death was reported.

Conclusion ETV is an effective alternative for patients who present with shunt malfunction. Age, etiology, type of hydrocephalus, and number of shunt revisions did not have a significant impact on outcome of ETV.
Epilepsy Surgery in Children and Adolescents
Authors: Ramantani Georgia , Zentner Josef
Published: May 2017

Epilepsy surgery has been established in recent years as an effective treatment option for children and adolescents with pharmacoresistant structural epilepsies. Thanks to advances in neurosurgery, anesthesia and intensive care, epilepsy surgery is also possible in infants with excellent results. Epilepsy surgery should be considered in children with structural epilepsies and presurgical evaluation should be initiated at the latest when the criteria for pharmacoresistance are met. Focal cortical dysplasia and glioneuronal tumors are the most common etiologies in pediatric cohorts. Postoperative seizure-freedom depends on completeness of resection. In childhood, multilobular and hemispheric interventions predominate, whereas adults commonly undergo temporal resections. The extent of resections decreases with age. Younger children often require larger resections, but have higher capacities to compensate for neurological deficits, due to functional plasticity. Postoperative seizure freedom depends on the epilepsy syndrome, underlying etiology and accurate demarcation of the epileptogenic zone. Postoperatively, two-thirds of the children remain seizure-free in the long-term. Significant improvements in cognitive development are observed with seizure control. In addition to the development of non-invasive methods for presurgical evaluation, it is crucial to reduce the latency between the establishment of pharmacoresistance, presurgical evaluation and surgical treatment in suitable candidates. Multicentric studies with longer observation intervals are urgently needed in order to identify predictors of seizure freedom and favorable developmental trajectories, to facilitate the selection of optimal candidates and to improve counseling of patients and their families.
Nanogenerators: An emerging technology towards nanoenergy
Authors: Zi Yunlong , Wang Zhong Lin
Published: May 2017

Nanoenergy is a field of studying the small-scale, highly efficient energy harvesting, storage, and applications by using nanomaterials and nanodevices. Nanogenerators are developed to harvest these small-scale energies in the ambient environment, which were first invented in our group in 2006. In the past decade, we have developed nanogenerators based on piezoelectric and triboelectric effects for mechanical energy harvesting, and those based on pyroelectric and thermoelectric effects for thermal energy harvesting. We also explored other novel nanogenerators such as that based on ion streams. The proposed nanogenerators will facilitate the development of self-powered systems, which enables efficient energy utilization and sustainable operations of mobile devices for “smart” wearable technology, health monitoring, biomedical sensing, environmental protection, and even security.
Conformations and orientational ordering of semiflexible polymers in spherical confinement
Authors: Milchev Andrey , Egorov Sergei A. , Nikoubashman Arash , Binder Kurt
Published: May 2017

Semiflexible polymers in lyotropic solution confined inside spherical nanoscopic “containers” with repulsive walls are studied by molecular dynamics simulations and density functional theory, as a first step to model confinement effects on stiff polymers inside of miniemulsions, vesicles, and cells. It is shown that the depletion effects caused by the monomer-wall repulsion depend distinctly on the radius R of the sphere. Further, nontrivial orientational effects occur when R, the persistence length ℓp, and the contour length L of the polymers are of similar magnitude. At intermediate densities, a “shell” of wall-attached chains is forming, such that the monomers belonging to those chains are in a layer at about the distance of one monomer from the container wall. At the same time, the density of the centers of mass of these chains is peaked somewhat further inside, but still near the wall. However, the arrangement of chains is such that the total monomer density is almost uniform in the sphere, apart from a small layering peak at the wall. It is shown that excluded volume effects among the monomers are crucial to account for this behavior, although they are negligible for comparable isolated single semiflexible chains of the same length.
Preferential binding effects on protein structure and dynamics revealed by coarse-grained Monte Carlo simulation
Authors: Pandey R. B. , Jacobs D. J. , Farmer B. L.
Published: May 2017

The effect of preferential binding of solute molecules within an aqueous solution on the structure and dynamics of the histone H3.1 protein is examined by a coarse-grained Monte Carlo simulation. The knowledge-based residue-residue and hydropathy-index-based residue-solvent interactions are used as input to analyze a number of local and global physical quantities as a function of the residue-solvent interaction strength (f). Results from simulations that treat the aqueous solution as a homogeneous effective solvent medium are compared to when positional fluctuations of the solute molecules are explicitly considered. While the radius of gyration (Rg) of the protein exhibits a non-monotonic dependence on solvent interaction over a wide range of f within an effective medium, an abrupt collapse in Rg occurs in a narrow range of f when solute molecules rapidly bind to a preferential set of sites on the protein. The structure factor S(q) of the protein with wave vector (q) becomes oscillatory in the collapsed state, which reflects segmental correlations caused by spatial fluctuations in solute-protein binding. Spatial fluctuations in solute binding also modify the effective dimension (D) of the protein in fibrous (D ∼ 1.3), random-coil (D ∼ 1.75), and globular (D ∼ 3) conformational ensembles as the interaction strength increases, which differ from an effective medium with respect to the magnitude of D and the length scale.
Prediction of many-electron wavefunctions using atomic potentials
Authors: Nazari Fariba , Whitten Jerry L.
Published: May 2017

For a given many-electron molecule, it is possible to define a corresponding one-electron Schrödinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single- and multi-determinant wavefunctions for the molecule. The energy is not predicted and must be evaluated by calculating Coulomb and exchange interactions over the predicted orbitals. Potentials are found by minimizing the energy of predicted wavefunctions. There exist slightly less accurate average potentials for first-row atoms that can be used without modification in different molecules. For a test set of molecules representing different bonding environments, these average potentials give wavefunctions with energies that deviate from exact self-consistent field or configuration interaction energies by less than 0.08 eV and 0.03 eV per bond or valence electron pair, respectively.
Ab initio study of the neutral and anionic alkali and alkaline earth hydroxides: Electronic structure and prospects for sympathetic cooling of OH−
Authors: Kas Milaim , Loreau Jérôme , Liévin Jacques , Vaeck Nathalie
Published: May 2017

We have performed a systematic ab initio study on alkali and alkaline earth hydroxide neutral (MOH) and anionic (MOH−) species where M = Li, Na, K, Rb, Cs or Be, Mg, Ca, Sr, Ba. The CCSD(T) method with extended basis sets and Dirac-Fock relativistic effective core potentials for the heavier atoms has been used to study their equilibrium geometries, interaction energies, electron affinities, electric dipole moment, and potential energy surfaces. All neutral and anionic species exhibit a linear shape with the exception of BeOH, BeOH−, and MgOH−, for which the equilibrium structure is found to be bent. Our analysis shows that the alkaline earth hydroxide anions are valence-bound whereas the alkali hydroxide anions are dipole bound. In the context of sympathetic cooling of OH− by collision with ultracold alkali and alkaline earth atoms, we investigate the 2D MOH− potential energy surfaces and the associative detachment reaction M + OH→− MOH + e−, which is the only energetically allowed reactive channel in the cold regime. We discuss the implication for the sympathetic cooling of OH− and conclude that Li and K are the best candidates for an ultracold buffer gas.
Evolution of local temperature in Au nanowires during feedback-controlled electromigration observed by atomic force microscopy
Authors: Yagi Mamiko , Shirakashi Jun-ichi
Published: May 2017

Feedback-controlled electromigration (FCE) has been developed to enable more reproducible fabrication of nanoscale gaps between two metallic electrodes. However, there remains considerable uncertainty about some aspects of the FCE process. In this study, electromigration (EM)-induced mass transport in Au nanowires during the application of a voltage feedback technique was directly observed by in situ atomic force microscopy (AFM). The measured results unambiguously revealed a decrease in the cross-sectional area of the nanoconstriction early in the FCE process. In addition, the local temperature in the biased nanoconstriction was estimated using the diffusive heat transport relation. During FCE, the onset of EM occurred at local temperatures ranging from 420 K to 557 K in a room-temperature environment when the current density was held constant at 108 A/cm2. We found that the local temperature at the onset of EM increased in our results when the Joule heating power in the nanoconstriction was not constant. In these cases, the experimental procedure enables the local temperature to rise in a controlled manner. Our results imply that the controlled EM proceeded without causing the nanowires to melt due to Joule heating. The in situ AFM results also enabled the changes in the electrical properties to be correlated directly with the physical modifications occurring in the Au nanowires during FCE.
Active and passive vibration isolation in piezoelectric phononic rods with external voltage excitation
Authors: Zhang Qicheng , Lan Yu , Lu Wei , Wang Shuai
Published: May 2017

Active piezoelectric materials are applied to one-dimensional phononic crystals, for the control of longitudinal vibration propagation both in active and passive modes. Based on the electromechanical coupling between the acoustical vibration and electric field, the electromechanical equivalent method is taken to theoretically predict the transmission spectrum of the longitudinal vibration. It is shown that the phononic rod can suppress the vibration efficiently at the frequencies of interest, by actively optimizing the motions of piezoelectric elements. In an illustrated phononic rod of 11.2cm long, active tunable isolations of more than 20dB at low frequencies (500Hz-14kHz) are generated by controlling the excitation voltages of piezoelectric elements. Meanwhile, passive fixed isolation at high frequencies (14k-63kHz) are presented by its periodicity characteristics. Finite element simulations and vibration experiments on the rod demonstrate the effectiveness of the approach in terms of its vibration isolation capabilities and tunable characteristics. This phononic rod can be manufactured easily and provides numerous potential applications in designing isolation mounts and platforms.
Using repeat citizen science surveys of koalas to assess their population trend in the north-west of New South Wales: scale matters
Authors: Predavec Martin , Lunney Daniel , Shannon Ian , Lemon John , Sonawane Indrie , Crowther Mathew
Published: May 2017

Scale matters when assessing population trends. Whereas traditional field-based ecological surveys are generally restricted to small temporal and spatial scales, community (citizen science) surveys allow wider consideration of population trends. We used repeat community surveys (completed in 2006 and 2015) to assess population change in koalas (Phascolarctos cinereus) across an area of 36 900 km2 in the north-west of New South Wales. In both community surveys we asked respondents to record the location of their koala sightings as well as those of eight other common species. We further asked respondents about their perceptions of population change. Through three different measures (likelihood of koala occurrence, number of koalas observed per respondent, and the perception of population change), we found that koala numbers were declining across the region during the study period. The timing and broad and consistent geographic spread of the decline suggests that broad-scale environmental factors, such as weather, are important drivers of this change. This information will allow managers to place conservation efforts into an appropriate spatial context. While such information sourced from the community can provide critical information on threatened species, including the koala, this study highlights the limits of such information.
Regulation of interleukin-11 expression in ovulatory follicles of the rat ovary
Authors: Jang You-Jee , Park Jae-Il , Jeong Seong-Eun , Seo You-Mi , Dam Phuong T. M. , Seo Young-Woo , Choi Bum-Chae , Song Sang-Jin , Chun Sang-Young , Cho Moon-Kyoung
Published: May 2017

The aim of the present study was to examine the regulation of interleukin (IL)-11 expression, as well as the role of IL-11, during ovulation in gonadotropin-primed immature rats. Injection of equine chorionic gonadotropin (eCG), followed by human CG (hCG) to induce superovulation stimulated expression of the Il11 gene in theca cells within 6 h, as revealed by northern blot and in situ hybridisation analyses. Real-time reverse transcription–polymerase chain reaction analysis showed that the IL-11 receptor, α subunit gene was expressed in granulosa and theca cells and that injection of hCG had no effect on its expression. IL-11 protein expression was stimulated in theca cells by hCG. LH-stimulated increases in Il11 mRNA levels in cultured preovulatory follicles were inhibited by protein kinase A and mitogen-activated protein kinase kinase inhibitors. Toll-like receptor (TLR) 2 and TLR4 were detected in preovulatory follicles, and the TLR4 ligand lipopolysaccharide, but not the TLR2 ligand Pam3Cys, increased Il11 mRNA levels in theca cells, but not in granulosa cells. Treatment of preovulatory follicles with IL-11 stimulated progesterone production and steroidogenic acute regulatory protein (Star) gene expression. Together, these results indicate that IL-11 in theca cells is stimulated by mitogen-activated protein kinase signalling and TLR4 activation, and increases progesterone production during ovulation.
Studying interregional wildland fire engine assignments for large fire suppression
Authors: Belval Erin J. , Wei Yu , Calkin David E. , Stonesifer Crystal S. , Thompson Matthew P. , Tipton John R.
Published: May 2017

One crucial component of large fire response in the United States (US) is the sharing of wildland firefighting resources between regions: resources from regions experiencing low fire activity supplement resources in regions experiencing high fire activity. An important step towards improving the efficiency of resource sharing and related policies is to develop a better understanding of current assignment patterns. In this paper we examine the set of interregional wildland fire engine assignments for incidents in California and the Southwest Geographic Coordination Areas, utilising data from the Resource Ordering and Status System. We study a set of multinomial logistic models to examine seasonal and regional patterns affecting the probabilities of interregional resource assignments. This provides a quantitative and objective way to identify the factors strongly influencing interregional assignments. We found that the fire activity in the regions significantly affects response probabilities, as does the season and the national preparedness level. Because our models indicate significant unexplained variation, even when accounting for fire activity, seasonality and resource scarcity, we hypothesise that the existing system could benefit from future research.
Initial Economic Impacts of the U.S. Pacific Coast Groundfish Fishery Individual Fishing Quota Program
Authors: Leonard Jerry , Steiner Erin
Published: May 2017

In 2011, management of the limited-entry groundfish trawl fishery on the Pacific coast switched from a system of vessel entry restrictions, gear restrictions, seasonal closures, and bimonthly catch limits to an individual fishing quota (IFQ) program. In addition to advancing a profitable and efficient groundfish fishery, the Pacific Fishery Management Council's objectives for the IFQ program included minimizing the adverse effects on fishing communities and promoting measurable economic and employment benefits. We developed counterfactual revenues and costs for the fleet and used an input–output model to estimate the change in income and employment for the West Coast as a whole and for 12 different port areas. Our results indicated that alternative assumptions regarding the distribution of quota payments substantially changed conclusions about the economic impacts of the IFQ program. Under an assumption that payments to lease quota were distributed to homeports of vessels reporting revenue from the lease or sale of quota, income in most port areas and across the West Coast increased. Alternatively, assuming that there were no quota payments, about half the port areas and the West Coast overall experienced an increase in income. Lastly, assuming that payments to lease quota were a leakage, income decreased in most port areas and across the West Coast. Regardless of the assumption on the distribution of lease payments, the employment in most port areas and throughout the West Coast has declined due to a direct reduction in the number of employee positions on participating vessels. Although increased income resulted in a boost to employment in some areas, it was usually not enough to completely offset the reduction in the number of vessel employees.

Received July 25, 2016; accepted May 9, 2017Published online July 11, 2017
Between innovation and industrial policy: how Washington succeeds and fails at renewable energy
Authors: MacNeil Robert
Published: May 2017

During its eight years in office, the Obama administration undertook an ambitious effort to transition the US economy towards the use of renewable energy technologies, and promote American leads in the global ‘cleantech’ industry. While many of the strategies selected to achieve these goals rendered positive results, others proved unproductive and/or politically toxic. Approaching the issue from a critical innovation framework (which focuses on the political and economic conditions under which the federal government is best able to promote technological change), this paper argues that the administration ignored some of the key conditions that have historically allowed Washington to succeed in promoting the uptake of new technologies. The paper describes the nature of these mistakes, and suggests an alternative way forward based on historical precedent.
The Potential for a Skills-Based Dialectical Behavior Therapy Program to Reduce Aggression, Anger, and Hostility in a Canadian Forensic Psychiatric Sample: A Pilot Study
Authors: Tomlinson Monica F. , Hoaken Peter N. S.
Published: May 2017

Dialectical behavior therapy (DBT) is designed to target maladaptive behaviors, such as aggression. The present pilot study assessed whether DBT reduces aggression, anger, and hostility in a forensic psychiatric sample ( N = 15). A randomized waitlist control pre-post/follow-up crossover design was employed. Group-level findings indicated a reduction in hostility during and following DBT. Individual-level findings indicated some reductions in aggression during and following DBT. Individual-level findings indicated that participants in DBT improved more on measures of aggression compared to participants in treatment as usual. These results are preliminary. Implications and future directions in research are discussed.
Public-private partnerships in sexual and reproductive healthcare provision: establishing a gender analysis
Authors: Gideon Jasmine , Hunter Benjamin M. , Murray Susan F.
Published: May 2017

The past few decades have seen the growing popularity of public-private partnerships (PPPs) across the health sector – a catch all term used to encompass diverse activities involving both public and private sector entities in areas of global and domestic health. In the article we consider the factors that have led to this proliferation of PPPs in the healthcare delivery field and consider the link to the process of ‘scientization’ of healthcare. With a focus on sexual and reproductive health the article also considers two commonly used mechanisms employed in SRH service delivery that have been used in PPPs – social franchise and health voucher schemes. We then reprise key points from the existing critical literature on gendered health systems and go on to consider their application to such service provision-oriented PPPs, using an exploratory analysis of a case study of the use of maternal health vouchers in India.
Fault Characteristics of Full Power Inverted Source Considering Low-voltage Ride Through Control Strategy
Authors: Zhang Chi , Zeng Jie , Zhao Wei , Zhong Guobin , Xu Qi , Luo Pandian , Li Weiren , Liu Bohan
Published: May 2017

New energy source is thriving in China. However, the fault characteristics of grids have been altered significantly with the penetration of new energy source increasing. In conventional researches, the fault features of wind farms were discussed briefly or simply overlooked. This paper began with the theoretical analysis of control system of full power inverted (FPI) sources and indicated that the response time of current control loop is 8.5 ms, while the steady state current of FPI source is controlled by reference values and set value of current limiter; the expressions of steady state current of FPI source were presented then. In addition, main factors affecting fault current, including different active power generation before fault, different fault locations and different fault types, were analyzed comprehensively and compared through simulation to gain a clear insight into the whole process of faults. The research is helpful to obtain a better understanding of new energy source.
A Dictionary of Nursing
Authors: Martin Elizabeth A. , McFerran Tanya A.
Published: May 2017

Over 10,200 entries

This bestselling dictionary provides comprehensive and authoritative coverage of all aspects of nursing. The new edition has been fully revised and updated to take account of recent developments in nursing practice and related fields. New coverage focuses in particular upon key areas such as nutrition, medical research, lymphology, and critical care nursing.

Written by medical and nursing specialists, it provides concise entries on the theory and practice of nursing, and comprehensive coverage of the ever-expanding vocabulary of the nursing professions. As well as nursing-specific terms, there are also many entries in the fields of medicine, anatomy, physiology, nutrition, statistics, and pharmacology. Almost 100 illustrations, and 16 appendices covering the Code of Conduct 2015, the calculation of drug dosages, essential skill clusters, religion and nursing practice, recommended alcohol intake, and much more, help to make this an essential reference tool for all nursing students and professionals.
Molecular heterogeneity at the network level: high-dimensional testing, clustering and a TCGA case study
Authors: Städler Nicolas , Dondelinger Frank , Hill Steven M , Akbani Rehan , Lu Yiling , Mills Gordon B , Mukherjee Sach
Published: May 2017

Motivation

Molecular pathways and networks play a key role in basic and disease biology. An emerging notion is that networks encoding patterns of molecular interplay may themselves differ between contexts, such as cell type, tissue or disease (sub)type. However, while statistical testing of differences in mean expression levels has been extensively studied, testing of network differences remains challenging. Furthermore, since network differences could provide important and biologically interpretable information to identify molecular subgroups, there is a need to consider the unsupervised task of learning subgroups and networks that define them. This is a nontrivial clustering problem, with neither subgroups nor subgroup-specific networks known at the outset.

Results

We leverage recent ideas from high-dimensional statistics for testing and clustering in the network biology setting. The methods we describe can be applied directly to most continuous molecular measurements and networks do not need to be specified beforehand. We illustrate the ideas and methods in a case study using protein data from The Cancer Genome Atlas (TCGA). This provides evidence that patterns of interplay between signalling proteins differ significantly between cancer types. Furthermore, we show how the proposed approaches can be used to learn subtypes and the molecular networks that define them.

Availability and implementation

As the Bioconductor package nethet.

Supplementary information

Supplementary data are available at Bioinformatics online.