bluuebunny/crossref_metadata_2025_split huggingface dataset:
Thermal effects in guest–host systems: [Zn2(bdc)(S‐lac)(dmf)]•PhEtOH: A DSC and NMR study
Authors: Kozlova Svetlana G. , Pishchur Denis P. , Gallyamov Marsel R. 
Published: March 2017

AbstractDifferential scanning calorimetry and nuclear magnetic resonance were used to investigate thermal effects in the guest–host systems where homochiral metal–organic sorbent [Zn2(bdc)(S‐lac)(dmf)] is considered as a host while 1‐phenylethanol enantiomers and their racemic mixture serve as guest molecules. A maximum energy gain from the guest–host interaction was observed in the system with the racemic mixture. The effect of host–guest recognition was revealed for the case of the host and guest having a similar type of chirality in the presence of antipode guest molecules.
Structure‐Based Target‐Specific Screening Leads to Small‐Molecule CaMKII Inhibitors
Authors: Xu David , Li Liwei , Zhou Donghui , Liu Degang , Hudmon Andy , Meroueh Samy O. 
Published: March 2017

AbstractTarget‐specific scoring methods are more commonly used to identify small‐molecule inhibitors among compounds docked to a target of interest. Top candidates that emerge from these methods have rarely been tested for activity and specificity across a family of proteins. In this study we docked a chemical library into CaMKIIδ, a member of the Ca2+/calmodulin (CaM)‐dependent protein kinase (CaMK) family, and re‐scored the resulting protein–compound structures using Support Vector Machine SPecific (SVMSP), a target‐specific method that we developed previously. Among the 35 selected candidates, three hits were identified, such as quinazoline compound 1 (KIN‐1; N4‐[7‐chloro‐2‐[(E)‐styryl]quinazolin‐4‐yl]‐N1,N1‐diethylpentane‐1,4‐diamine), which was found to inhibit CaMKIIδ kinase activity at single‐digit micromolar IC50. Activity across the kinome was assessed by profiling analogues of 1, namely 6 (KIN‐236; N4‐[7‐chloro‐2‐[(E)‐2‐(2‐chloro‐4,5‐dimethoxyphenyl)vinyl]quinazolin‐4‐yl]‐N1,N1‐diethylpentane‐1,4‐diamine), and an analogue of hit compound 2 (KIN‐15; 2‐[4‐[(E)‐[(5‐bromobenzofuran‐2‐carbonyl)hydrazono]methyl]‐2‐chloro‐6‐methoxyphenoxy]acetic acid), namely 14 (KIN‐332; N‐[(E)‐[4‐(2‐anilino‐2‐oxoethoxy)‐3‐chlorophenyl]methyleneamino]benzofuran‐2‐carboxamide), against 337 kinases. Interestingly, for compound 6, CaMKIIδ and homologue CaMKIIγ were among the top ten targets. Among the top 25 targets of 6, IC50 values ranged from 5 to 22 μm. Compound 14 was found to be not specific toward CaMKII kinases, but it does inhibit two kinases with sub‐micromolar IC50 values among the top 25. Derivatives of 1 were tested against several kinases including several members of the CaMK family. These data afforded a limited structure–activity relationship study. Molecular dynamics simulations with explicit solvent followed by end‐point MM‐GBSA free‐energy calculations revealed strong engagement of specific residues within the ATP binding pocket, and also changes in the dynamics as a result of binding. This work suggests that target‐specific scoring approaches such as SVMSP may hold promise for the identification of small‐molecule kinase inhibitors that exhibit some level of specificity toward the target of interest across a large number of proteins.
Real‐time surveillance detection system for medium‐altitude long‐endurance unmanned aerial vehicles
Authors: Amanatiadis Angelos , Bampis Loukas , Karakasis Evangelos G. , Gasteratos Antonios , Sirakoulis Georgios 
Published: March 2017

SummaryThe detection of ambiguous objects, although challenging, is of great importance for any surveillance system and especially for an unmanned aerial vehicle, where the measurements are affected by the great observing distance. Wildfire outbursts and illegal migration are only some of the examples that such a system should distinguish and report to the appropriate authorities. More specifically, Southern European countries commonly suffer from those problems due to the mountainous terrain and thick forests that contain. Unmanned aerial vehicles like the “Hellenic Civil Unmanned Air Vehicle” project have been designed to address high‐altitude detection tasks and patrol the borders and woodlands for any ambiguous activity. In this paper, a moment‐based blob detection approach is proposed that uses the thermal footprint obtained from single infrared images and distinguishes human‐ or fire‐sized and shaped figures. Our method is specifically designed so as to be appropriately integrated into hardware acceleration devices, such as General Purpose Computation on Graphics Processing Units (GPGPUs) and field programmable gate arrays, and takes full advantage of their respective parallelization capabilities succeeding real‐time performances and energy efficiency. The timing evaluation of the proposed hardware accelerated algorithm's adaptations shows an achieved speedup of up to 7 times, as compared to a highly optimized CPU‐only based version.
Self‐Assembly of Spinel Nanocrystals into Mesoporous Spheres as Bifunctionally Active Oxygen Reduction and Evolution Electrocatalysts
Authors: Lee Dong Un , Li Jingde , Park Moon Gyu , Seo Min Ho , Ahn Wook , Stadelmann Ian , Ricardez‐Sandoval Luis , Chen Zhongwei 
Published: March 2017

AbstractThe present work introduces spinel oxide nanocrystals self‐assembled into mesoporous spheres that are bifunctionally active towards catalyzing both the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER). The electrochemical evaluation reveals that (Ni,Co)3O4 demonstrates a significantly positive‐shifted ORR onset and half‐wave potentials [−0.127 and −0.292 V vs. saturated calomel electrode (SCE), respectively], whereas Co3O4 results in a negative‐shifted OER potential (0.65 V vs. SCE) measured at 10 mA cm−2. Based on the DFT analysis, the potential at which all oxygen intermediate reactions proceed spontaneously is the highest for (Ni,Co)3O4 (U=0.66 eV) during ORR, whereas it is the lowest for Co3O4 (U=2.09 eV) during OER. The high ORR activity of (Ni,Co)3O4 is attributed to the enhanced electrical conductivity of the spinel lattice, and the high OER activity of Co3O4 is attributed to relatively weak adsorption energy promoting rapid release of evolved oxygen.
Heavily Boron Doped Diamond Electrodes for Ultra Sensitive Determination of Ciprofloxacin in Human Urine
Authors: Radičová Monika , Behúl Miroslav , Marton Marián , Vojs Marian , Bodor Róbert , Redhammer Robert , Vojs Staňová Andrea 
Published: March 2017

AbstractCiprofloxacin is one of the most potent fluoroquinolone antibiotics in medical treatment with a widely effective antibacterial activity. Aim of the presented paper was to use boron doped diamond electrodes for a sensitive, simple and reliable voltammetric determination of ciprofloxacin in human urine samples. Prior to the electrochemical analyses, an optimal boron doping level was determined in order to achieve the highest sensitivity. A set of boron doped diamond electrodes with the doping level in the range from 0 to 20 000 ppm B/C was used for this purpose. Electrochemical behavior of ciprofloxacin was investigated using cyclic voltammetry in an ammonium acetate buffer (pH 5), where ciprofloxacin provided a well‐defined irreversible oxidation peak at a potential of + 1.15 V. Under optimal experimental conditions, the calibration curve obtained by square‐wave voltammetry was linear in a concentration range from 0.15 to 2.11 μmol/L (R2=0.9974). A very low limit of detection (0.05 μmol/L) was obtained for the BDD electrode with the highest doping level. The developed square wave method was successfully applied to the determination of ciprofloxacin in human urine samples with a very good recovery (from 97 to 102%).
PTHrP(12-48) Modulates the Bone Marrow Microenvironment and Suppresses Human Osteoclast Differentiation and Lifespan
Authors: Kamalakar Archana , Washam Charity L , Akel Nisreen S , Allen Bethany J , Williams Diarra K , Swain Frances L , Leitzel Kim , Lipton Allan , Gaddy Dana , Suva Larry J 
Published: March 2017

ABSTRACT

Bone is a common site for metastasis in breast cancer patients and is associated with a series of complications that significantly compromise patient survival, partially due to the advanced stage of disease at the time of detection. Currently, no clinically-approved biomarkers can identify or predict the development of bone metastasis. We recently identified a unique peptide fragment of parathyroid hormone-related protein (PTHrP), PTHrP(12-48), as a validated serum biomarker in breast cancer patients that correlates with and predicts the presence of bone metastases. In this study, the biological activity and mode of action of PTHrP(12-48) was investigated. Sequence-based and structure-based bioinformatics techniques predicted that the PTHrP(12-48) fragment formed an alpha helical core followed by an unstructured region after residue 40 or 42. Thereafter, detailed structure alignment and molecular docking simulations predicted a lack of interaction between PTHrP(12-48) and the cognate PTH1 receptor (PTHR1). The in silico prediction was confirmed by the lack of PTHrP(12-48)-stimulated cAMP accumulation in PTHR1-expressing human SaOS2 cells. Using a specific human PTHrP(12-48) antibody that we developed, PTHrP(12-48) was immunolocalized in primary and bone metastatic human breast cancer cells, as well as within human osteoclasts (OCLs) in bone metastasis biopsies, with little or no localization in other resident bone or bone marrow cells. In vitro, PTHrP(12-48) was internalized into cultured primary human OCLs and their precursors within 60 min. Interestingly, PTHrP(12-48) treatment dose-dependently suppressed osteoclastogenesis, via the induction of apoptosis in both OCL precursors as well as in mature OCLs, as measured by the activation of cleaved caspase 3. Collectively, these data suggest that PTHrP(12-48) is a bioactive breast cancer–derived peptide that locally regulates the differentiation of hematopoietic cells and the activity of osteoclasts within the tumor–bone marrow microenvironment, perhaps to facilitate tumor control of bone. © 2017 American Society for Bone and Mineral Research.
Induced Retro‐Differentiation of Human Retinal Pigment Epithelial Cells on PolyHEMA
Authors: Nazemroaya Fatemeh , Soheili Zahra‐Soheila , Samiei Shahram , Deezagi Abdolkhalegh , Ahmadieh Hamid , Davari Malihe , Heidari Razeih , Bagheri Abouzar , Darvishalipour‐Astaneh Shamila 
Published: March 2017

ABSTRACTRetinal pigment epithelium (RPE) cells represent a great potential to rescue degenerated cells of the damaged retina. Activation of the virtually plastic properties of RPE cells may aid in recovery of retinal degenerative disorders without the need for entire RPE sheet transplantation. Poly (2‐hydroxyethyl methacrylate)(PolyHEMA) is one of the most important hydrogels in the biomaterials world. This hydrophobic polymer does not normally support attachment of mammalian cells. In the current study we investigated the effect of PolyHEMA as a cell culture substrate on the growth, differentiation, and plasticity of hRPE cells. hRPE cells were isolated from neonatal human globes and cultured on PolyHEMA and polystyrene substrates (as controls) in 24‐well culture plates. DMEM/F12 was supplemented with 10% fetal bovine serum (FBS) and/or 30% human amniotic fluid (HAF) for cultured cells on polystyrene and PolyHEMA coated vessels. Morphology, rate of cell proliferation and cell death, MTT assay, immunocytochemistry and Real‐Time RT‐PCR were performed to investigate the effects of PolyHEMA on the growth and differentiation of cultured hRPE cells. Proliferation rate of the cells that had been cultured on PolyHEMA was reduced; PolyHEMA did not induce cell death in the hRPE cultures. hRPE cells cultured on PolyHEMA formed many giant spheroid colonies. The giant colonies were re‐cultured and the presence of retinal progenitor markers and markers of hRPE cells were detected in cell cultures on PolyHEMA. PolyHEMA seems to be promising for both maintenance and de‐differentiation of hRPE cells and expansion of the retinal progenitor cells from the cultures that are originated from hRPE cells. J. Cell. Biochem. 118: 3080–3089, 2017. © 2017 Wiley Periodicals, Inc.
Evaporation modelling using different machine learning techniques
Authors: Wang Lunche , Kisi Ozgur , Hu Bo , Bilal Muhammad , Zounemat‐Kermani Mohammad , Li Hui 
Published: March 2017

ABSTRACTAccurate prediction of pan evaporation (Ep) is critical for water resource management. This article investigates the capabilities of three different soft computing methods at estimating monthly Ep at six stations in the Yangtze River Basin using climatic factors, including the air temperature (Ta), solar radiation (Rg), air pressure (Pa) and wind speed (Ws) for the period of 1961–2000. The first part of the study focused on testing and comparing model accuracy levels at each station using local input combinations. The results indicate that the fuzzy genetic (FG) model generally produces better results than adaptive neuro‐fuzzy inference systems with grid partition (ANFIS‐GP) and M5 model tree (M5Tree) specifications in terms of the root mean square error , mean absolute error and coefficient of determination values. The performance of the above models was also examined using cross‐station applications (estimating Ep without local input or output data) in the second part of the study. The third part focused on estimating Ep using generalized FG, ANFIS‐GP and M5Tree models. Collectively, the results demonstrate that the FG model can be successfully used to estimate Ep without any local inputs and outputs and that a single generalized FG model can also be used at six different locations.
Influences of the seasonal growth of vegetation on surface energy budgets over middle to high latitudes
Authors: Zhu Jiawen , Zeng Xiaodong 
Published: March 2017

ABSTRACTThe feedbacks of vegetation growth to climate are very important and exhibit large differences, depending on seasons and characteristics of plants and climate. Through two simulations, this work investigated these differences among the influences of the seasonal growth of different vegetation on surface energy budgets over the latitudinal range of 30–90°N and detected associated causes. The seasonal growth of vegetation is expressed as an increase in leaf area index (LAI) during the growing season (April–October) compared to boreal winter (December–January–February). The results showed that notable effects occurred in latent heat flux, downward solar radiation and reflected solar radiation for dominant plant functional types (PFTs). With a seasonal increase in LAI, the latent heat flux of ‘needleleaf evergreen boreal tree’ (NEB) decreased, while it increased for the other dominant PFTs. Such unexpected behaviours of NEB were mainly contributed by the weak changes in its transpiration, which was associated to land‐atmosphere feedbacks (the decreased downward solar radiation) and competitions among PFTs (the intensified transpirations of the deciduous vegetation PFTs). Surface downward solar radiation decreased for all dominant vegetation PFTs because of more low clouds. The reflected solar radiation of ‘broadleaf deciduous temperate tree’ increased along with increased LAI because its leaf albedo is higher than that of the background soil, and the reflected solar radiation of ‘broadleaf deciduous boreal shrub’ drastically decreased during April and May, which resulted from its interactions with accumulated snow. This paper sufficiently proves that the feedbacks of different vegetation to surface energy balance could vary widely, not only in magnitudes but also in directions. Therefore, it is very important to accurately parameterize vegetation phenology and optical properties for a better representation of vegetation–climate interactions.
Retracted: Southward migrations of the Atlantic Equatorial Currents during the Younger Dryas
Authors: Zou Youjia , Xi Xiangying , Zhang Chaoyang 
Published: March 2017

AbstractPrevious studies suggested that a weakened Gulf Stream may have contributed to the Younger Dryas (YD) cold event, however the physical mechanism of the Gulf Stream weakening is unclear. Here, we utilize paired Mg/Ca and δ18O measurements of planktonic foraminifera from the northerly and southerly marine sediments in the middle Atlantic Ocean to reconstruct past changes in tropical surface ocean temperature and salinity over the past 14 ka. We demonstrate that during the YD the sea surface temperature (SST) at the northerly core (0°16′S) was up to 2.1–2.7°C cooler whereas the SST at the southerly core (14°53′S) was up to 0.8–1.6°C warmer than modern temperatures. The δ18O, salinity values, accumulation rates, and other hydrological elements at the northerly core all exhibit opposite patterns with those at the southerly core. The antiphased variations of the paleohydrological elements at the northerly and southerly cores suggest that the Atlantic Equatorial Currents shifted southward significantly from its present‐day position during the YD, possibly resulting in a decrease of the Gulf Stream, in turn a cool Northern Hemisphere.
A model of phototrophic sulfide oxidation in a stratified estuary
Authors: Findlay Alyssa J. , Di Toro Dominic M. , Luther George W. 
Published: March 2017

AbstractSulfide accumulated as a result of microbial sulfate reduction in sediments and the bottom waters of stratified systems can be re‐oxidized via an array of biotic and abiotic reactions. A one‐dimensional diffusion‐reaction model was developed and applied to 4 yr of physical and chemical data from the stratified water column of the Chesapeake Bay in order to quantify the impact of different sulfide oxidation processes at the redox interface during slack tide. This dataset and the model simulations highlight short‐term and interannual variation in the physical structure and the distribution of key redox species (O2, H2S, S0, Fe2+, Mn2+, FeOOH, MnO2) throughout the water column. The model evaluates links between oxygen, sulfur, iron and manganese cycling, and includes the novel consideration of sulfide oxidation by phototrophic sulfide oxidizing bacteria (PSOB), which are a common component of the Bay. Model simulations demonstrate that phototrophic sulfide oxidation can account for up to 58% of total sulfide oxidation, depending upon the depth of the oxic/anoxic interface. The results of this study yield an approach to parameterizing PSOB activity, and quantify the variable role that PSOB play in sulfide oxidation in the Chesapeake Bay as redox conditions in the water column change, which has applications for both modern and ancient environments.
Fibrillar structure development of polyacrylonitrile fibers treated by ultrasonic etching in oxidative stabilization
Authors: Hu Xiuying , Wang Chengguo , Tang Xinde , Han Nianfeng , Xu Jing 
Published: March 2017

Polyacrylonitrile fibers were oxidatively stabilized through 10 gradient‐elevated temperature zones in sequence. The ultrasonic etching method was used for fibril separation of fibers heated at different temperatures, and the fibrillar structure development was studied by scanning electron microscopy. The voids among fibrils are the weak combination points. Under ultrasonic etching, the voids are enlarged. Subsequently, the solvent enters and spreads among fibrils, which results in the separation of fibrils. Separated fibrils with diameters of 100–400 nm appear in fibers heated at less than 235°C. Fibrils in fibers heated from 195°C to 235°C tend to adhere to each other, and the observed macrofibrils are composed of several to dozens of fibrils. For fibers heated from 195°C to 245°C, only a few fibril bundles emerge on the skin near the fiber end, and the fibrils manifest themselves as numerous protuberances on the cross section. In the ranges of 255–275°C, fibrils compactly combine with each other, which suggests insolubility and infusibility, and no separated fibrils appear. The fibrils arrange in a systematic way along the fiber axis and grooves parallel to the fiber axis on the fibers' surface. These grooves are the macro behavior of fibrils arranging on the fiber surface. Copyright © 2017 John Wiley & Sons, Ltd.
Two cases of humoral hypercalcemia of malignancy complicating infantile fibrosarcoma
Authors: Hirschfeld Ryan , Welch Jennifer J.G. , Harrison Douglas J. , Kremsdorf Robin , Chawla Anjulika 
Published: March 2017

AbstractWe report two infants with infantile fibrosarcoma (IFS) complicated by severe hypercalcemia. Assessment demonstrated suppressed parathyroid hormone and 1,25‐dihydroxyvitamin D levels with elevated circulating levels of parathyroid hormone related protein, indicating the diagnosis of humoral hypercalcemia of malignancy (HHM). HHM is a paraneoplastic syndrome rarely associated with pediatric malignancies. Hypercalcemia manifested clinically with neurologic symptoms and soft tissue calcium deposition and required aggressive management with intravenous fluids, diuretics, and supplemental electrolytes. Following treatment with neoadjuvant chemotherapy, serum calcium levels precipitously declined requiring calcium repletion. These cases highlight the improvement of hypercalcemia secondary to HHM following chemotherapy.
Route towards Dirac and Weyl antiferromagnetic spintronics
Authors: Šmejkal Libor , Jungwirth Tomáš , Sinova Jairo 
Published: March 2017

Topological quantum matter and spintronics research have been developed to a large extent independently. In this review, we discuss a new role that the antiferromagnetic order has taken in combining topological matter and spintronics. This occurs due to the complex microscopic symmetries present in antiferromagnets that allow for, e.g., topological relativistic quasiparticles and the newly discovered Néel spin–orbit torques to coexist. We first introduce the concepts of topological semimetals and spin‐orbitronics. Secondly, we explain the antiferromagnetic symmetries on a minimal Dirac semimetal model and the guiding role of ab initio calculations in predictions of examples of Dirac and Weyl antiferromagnets: SrMnBi2, CuMnAs, and Mn3Ge. Lastly, we illustrate the interplay of Dirac quasiparticles, topology and antiferromagnetism on: (i) the experimentally observed quantum Hall effect in EuMnBi2; (ii) the large anomalous Hall effect in Mn3Ge; and (iii) the theoretically predicted topological metal–insulator transition in CuMnAs.Dirac fermions at the Fermi level of the Dirac semimetal antiferromagnet calculated from the fist‐principles. Reorientation of the Néel vector drives the topological metal–insulator transition.
Distributed optimisation and control of graph Laplacian eigenvalues for robust consensus via an adaptive multilayer strategy
Authors: Kempton L. C. , Herrmann G. , di Bernardo M. 
Published: March 2017

SummaryFunctions of eigenvalues of the graph Laplacian matrix L, especially the extremal non‐trivial eigenvalues, the algebraic connectivity λ2 and the spectral radius λn, have been shown to be important in determining the performance in a host of consensus and synchronisation applications. In this paper, we focus on formulating an entirely distributed control law for the control of edge weights in an undirected graph to solve a constrained optimisation problem involving these extremal eigenvalues.As an objective for the distributed control law, edge weights must be found that minimise the spectral radius of the graph Laplacian, thereby maximising the robustness of the network to time delays under a simple linear consensus protocol. To constrain the problem, we use both local weight constraints that weights must be non‐negative, and a global connectivity constraint, maintaining a designated minimum algebraic connectivity. This ensures that the network remains sufficiently well connected.The distributed control law is formulated as a multilayer strategy, using three layers of successive distributed estimation. Adequate timescale separation between the layers is of paramount importance for the proper functioning of the system, and we derive conditions under which the distributed system converges as we would expect for the centralised control or optimisation system to converge. © 2017 The Authors International Journal of Robust and Nonlinear Control published by John Wiley & Sons Ltd.