bluuebunny/crossref_metadata_2025_split huggingface dataset:
Localized reactive flow in carbonate rocks: Core‐flood experiments and network simulations
Authors: Wang Haoyue , Bernabé Yves , Mok Ulrich , Evans Brian 
Published: November 2016

AbstractWe conducted four core‐flood experiments on samples of a micritic, reef limestone from Abu Dhabi under conditions of constant flow rate. The pore fluid was water in equilibrium with CO2, which, because of its lowered pH, is chemically reactive with the limestone. Flow rates were between 0.03 and 0.1 mL/min. The difference between up and downstream pore pressures dropped to final values ≪1 MPa over periods of 3–18 h. Scanning electron microscope and microtomography imaging of the starting material showed that the limestone is mostly calcite and lacks connected macroporosity and that the prevailing pores are few microns large. During each experiment, a wormhole formed by localized dissolution, an observation consistent with the decreases in pressure head between the up and downstream reservoirs. Moreover, we numerically modeled the changes in permeability during the experiments. We devised a network approach that separated the pore space into competing subnetworks of pipes. Thus, the problem was framed as a competition of flow of the reactive fluid among the adversary subnetworks. The precondition for localization within certain time is that the leading subnetwork rapidly becomes more transmissible than its competitors. This novel model successfully simulated features of the shape of the wormhole as it grew from few to about 100 µm, matched the pressure history patterns, and yielded the correct order of magnitude of the breakthrough time. Finally, we systematically studied the impact of changing the statistical parameters of the subnetworks. Larger mean radius and spatial correlation of the leading subnetwork led to faster localization.
Wavelet analysis of precipitation extremes over Canadian ecoregions and teleconnections to large‐scale climate anomalies
Authors: Tan Xuezhi , Gan Thian Yew , Shao Dongguo 
Published: November 2016

AbstractTo detect significant interannual and interdecadal oscillations and their teleconnections to large‐scale climate anomalies such as El Niño–Southern Oscillation (ENSO), Pacific Decadal Oscillation (PDO), and North Atlantic Oscillation (NAO), monthly and seasonal maximum daily precipitation (MMDP and SMDP) from 131 stations across Canada were analyzed by using variants of wavelet analysis. Interannual (1–8 years) oscillations were found to be more significant than interdecadal (8–30 years) oscillations for all selected stations, and the oscillations are both spatial and time‐dependent. Similarly, the significant wavelet coherence and the phase difference between leading principal components of monthly precipitation extremes and climate indices were highly variable in time and in periodicity, and a single climate index explains less than 40% of the total variability. Partial wavelet coherence analysis shows that both ENSO and PDO modulated the interannual variability and PDO modulated the interdecadal variability, of MMDP over Canada. NAO is correlated with the western MMDP at interdecadal scale and the eastern MMDP at interannual scale. The composite analysis shows that precipitation extremes at about three fourths of the stations have been significantly influenced by ENSO and PDO patterns, while about one half of the stations by the NAO patterns. The magnitude of SMDP in extreme El Niño years, and extreme PDO event of positive phase, was mostly lower (higher) over the Canadian Prairies in summer and winter (spring and autumn) than in extreme La Niña years. Overall, the degree of influence of large‐scale climate patterns on Canadian precipitation extremes varies by season and by region.
Assessment of the simulation of Indian Ocean Dipole in the CESM—Impacts of atmospheric physics and model resolution
Authors: Yao Zhixiong , Tang Youmin , Chen Dake , Zhou Lei , Li Xiaojing , Lian Tao , Ul Islam Siraj 
Published: November 2016

AbstractThis study examines the possible impacts of coupling processes on simulations of the Indian Ocean Dipole (IOD). Emphasis is placed on the atmospheric model resolution and physics. Five experiments were conducted for this purpose, including one control run of the ocean‐only model, four coupled experiments using two different versions of the Community Atmosphere Model (CAM4 and CAM5) and two different resolutions. The results show that the control run could effectively simulate various features of the IOD. The coupled experiments run at the higher resolution yielded more realistic IOD period and intensity than their counterparts at the low resolution. The coupled experiments using CAM5 generally showed a better simulation skill in the tropical Indian SST climatology and phase‐locking than those using CAM4, but the wind anomalies were stronger and the IOD period were longer in the former experiments than in the latter. In all coupled experiments, the IOD intensity was much stronger than the observed intensity, which is attributable to wind‐thermocline depth feedback and thermocline depth‐subsurface temperature feedback. The CAM5 physics seems beneficial for the simulation of summer rainfall over the eastern equatorial Indian Ocean and the CAM4 physics tends to produce less biases over the western equatorial Indian Ocean, whereas the higher resolution tends to generate unrealistically strong meridional winds. The IOD‐ENSO relationship was captured reasonably well in coupled experiments, with improvements in CAM5 relative to CAM4. However, the teleconnection of the IOD‐Indian summer monsoon and ENSO‐Indian summer monsoon was not realistically simulated in all experiments.
Spatial variation in mandibular bone elastic modulus and its effect on structural bending stiffness: A test case using the Taï Forest monkeys
Authors: Le Kim N. , Marsik Matthew , Daegling David J. , Duque Ana , McGraw William Scott 
Published: November 2016

AbstractObjectivesWe investigated how heterogeneity in material stiffness affects structural stiffness in the cercopithecid mandibular cortical bone. We assessed (1) whether this effect changes the interpretation of interspecific structural stiffness variation across four primate species, (2) whether the heterogeneity is random, and (3) whether heterogeneity mitigates bending stress in the jaw associated with food processing.Materials and methodsThe sample consisted of Taï Forest, Cote d'Ivoire, monkeys: Cercocebus atys, Piliocolobus badius, Colobus polykomos, and Cercopithecus diana. Vickers indentation hardness samples estimated elastic moduli throughout the cortical bone area of each coronal section of postcanine corpus. For each section, we calculated maximum area moment of inertia, Imax (structural mechanical property), under three models of material heterogeneity, as well as spatial autocorrelation statistics (Moran's I, IMORAN).ResultsWhen the model considered material stiffness variation and spatial patterning, Imax decreased and individual ranks based on structural stiffness changed. Rank changes were not significant across models. All specimens showed positive (nonrandom) spatial autocorrelation. Differences in IMORAN were not significant among species, and there were no discernable patterns of autocorrelation within species. Across species, significant local IMORAN was often attributed to proximity of low moduli in the alveolar process and high moduli in the basal process.DiscussionWhile our sample did not demonstrate species differences in the degree of spatial autocorrelation of elastic moduli, there may be mechanical effects of heterogeneity (relative strength and rigidity) that do distinguish at the species or subfamilial level (i.e., colobines vs. cercopithecines). The potential connections of heterogeneity to diet and/or taxonomy remain to be discovered.
Eight‐Step Enantioselective Total Synthesis of (−)‐Cycloclavine
Authors: McCabe Stephanie R. , Wipf Peter 
Published: November 2016

AbstractThe first enantioselective total synthesis of (−)‐cycloclavine was accomplished in 8 steps and 7.1 % overall yield. Key features include the first catalytic asymmetric cyclopropanation of allene, mediated by the dirhodium catalyst Rh2(S‐TBPTTL)4, and the enone 1,2‐addition of a new TEMPO carbamate methyl carbanion. An intramolecular strain‐promoted Diels–Alder methylenecyclopropane (IMDAMC) reaction provided a pivotal tricyclic enone intermediate with more than 99 % ee after crystallization. The synthesis of (−)‐1 was completed by a late‐stage intramolecular Diels–Alder furan (IMDAF) cycloaddition to install the indole.
Binuclear C^C* Cyclometalated Platinum(II) NHC Complexes with Bridging Amidinate Ligands
Authors: Leopold Hendrik , Tenne Mario , Tronnier Alexander , Metz Stefan , Münster Ingo , Wagenblast Gerhard , Strassner Thomas 
Published: November 2016

AbstractBinuclear C^C* cyclometalated NHC platinum(II) compounds with bridging amidinate ligands were synthesized to evaluate their photophysical properties. Their three‐dimensional structures were determined by a combination of 2D NMR experiments, mass spectrometry, DFT calculations, and solid‐state structure analysis. The bridging amidinate ligands enforce short distances between the platinum centers of the two cyclometalated structures, which gives rise to extraordinary photophysical properties.
Integrated model for traffic flow forecasting under rainy conditions
Authors: Qiu Han , Li Ruimin , Liu Hao 
Published: November 2016

SummaryInclement weather, such as heavy rain, significantly affects road traffic flow operation, which may cause severe congestion in road networks in cities. This study investigates the effect of inclement weather, such as rain events, on traffic flow and proposes an integrated model for traffic flow parameter forecasting during such events. First, an analysis of historical observation data indicates that the forecasting error of traffic flow volume has a significant linear correlation with mean precipitation, and thus, forecasting accuracy can be considerably improved by applying this linear correlation to correct forecasting values. An integrated online precipitation‐correction model was proposed for traffic flow volume forecasting based on these findings. We preprocessed precipitation data transformation and used outlier detection techniques to improve the efficiency of the model. Finally, an integrated forecasting model was designed through data fusion methods based on the four basic forecasting models and the proposed online precipitation‐correction model. Results of the model validation with the field data set show that the designed model is better than the other models in terms of overall accuracy throughout the day and under precipitation. However, the designed model is not always ideal under heavy rain conditions. Copyright © 2016 John Wiley & Sons, Ltd.
Structure–Activity Relationships of Benzenesulfonamide‐Based Inhibitors towards Carbonic Anhydrase Isoform Specificity
Authors: Bhatt Avni , Mahon Brian P. , Cruzeiro Vinicius Wilian D. , Cornelio Benedetta , Laronze‐Cochard Marie , Ceruso Mariangela , Sapi Janos , Rance Graham A. , Khlobystov Andrei N. , Fontana Antonella , Roitberg Adrian , Supuran Claudiu T. , McKenna Robert 
Published: November 2016

AbstractCarbonic anhydrases (CAs) are implicated in a wide range of diseases, including the upregulation of isoforms CA IX and XII in many aggressive cancers. However, effective inhibition of disease‐implicated CAs should minimally affect the ubiquitously expressed isoforms, including CA I and II, to improve directed distribution of the inhibitors to the cancer‐associated isoforms and reduce side effects. Four benzenesulfonamide‐based inhibitors were synthesized by using the tail approach and displayed nanomolar affinities for several CA isoforms. The crystal structures of the inhibitors bound to a CA IX mimic and CA II are presented. Further in silico modeling was performed with the inhibitors docked into CA I and XII to identify residues that contributed to or hindered their binding interactions. These structural studies demonstrated that active‐site residues lining the hydrophobic pocket, especially positions 92 and 131, dictate the positional binding and affinity of inhibitors, whereas the tail groups modulate CA isoform specificity. Geometry optimizations were performed on each ligand in the crystal structures and showed that the energetic penalties of the inhibitor conformations were negligible compared to the gains from active‐site interactions. These studies further our understanding of obtaining isoform specificity when designing small molecule CA inhibitors.
Synthesis of Polydopamine‐Like Nanocapsules via Removal of a Sacrificial Mesoporous Silica Template with Water
Authors: Nador Fabiana , Guisasola Eduardo , Baeza Alejandro , Villaecija Miguel Angel Moreno , Vallet‐Regí Maria , Ruiz‐Molina Daniel 
Published: November 2016

AbstractHollow polymeric polydopamine (PDA) micro‐/nanocapsules have been obtained through a very simple, mild, and straightforward method that involves coating of silica mesoporous nanoparticles through an ammonia‐triggered polymerization of PDA and the posterior removal of the sacrificial template simply by dispersion in water, without the need of any harsh chemical reagent, either in the presence or absence of active principles, from doxorubicin to iron oxide nanoparticles. To demonstrate the potential of the nanocapsules obtained with this new approach, they have been successfully used as nanocarriers for drug delivery.
Covalent Modification of Highly Ordered Pyrolytic Graphite with a Stable Organic Free Radical by Using Diazonium Chemistry
Authors: Seber Gonca , Rudnev Alexander V. , Droghetti Andrea , Rungger Ivan , Veciana Jaume , Mas‐Torrent Marta , Rovira Concepció , Crivillers Núria 
Published: November 2016

AbstractA novel, persistent, electrochemically active perchlorinated triphenylmethyl (PTM) radical with a diazonium functionality has been covalently attached to highly ordered pyrolytic graphite (HOPG) by electrografting in a single‐step process. Electrochemical scanning tunneling microscopy (EC‐STM) and Raman spectroscopy measurements revealed that PTM molecules had a higher tendency to covalently react at the HOPG step edges. The cross‐section profiles from EC‐STM images showed that there was current enhancement at the functionalized areas, which could be explained by redox‐mediated electron tunneling through surface‐confined redox‐active molecules. Cyclic voltammetry clearly demonstrated that the intrinsic properties of the organic radical were preserved upon grafting and DFT calculations also revealed that the magnetic character of the PTM radical was preserved.
Probing an Allosteric Pocket of CDK2 with Small Molecules
Authors: Christodoulou Michael S. , Caporuscio Fabiana , Restelli Valentina , Carlino Luca , Cannazza Giuseppe , Costanzi Elisa , Citti Cinzia , Lo Presti Leonardo , Pisani Pasquale , Battistutta Roberto , Broggini Massimo , Passarella Daniele , Rastelli Giulio 
Published: November 2016

AbstractThe availability of well‐characterized allosteric modulators is crucial for investigating the allosteric regulation of protein function. In a recently identified inactive conformation of cyclin‐dependent kinase 2 (CDK2), an open allosteric pocket was detected and proposed as a site to accommodate allosteric inhibitors. Previous structure‐based approaches allowed the identification of a hit compound expected to bind to this pocket. Herein we report the characterization of this compound by X‐ray crystallography, which surprisingly provided a chemical structure different from that previously reported. Therefore, the compound was synthesized and completely characterized. X‐ray structures of the synthesized and purchased compounds were found to be superimposable. A reaction mechanism was proposed to explain the formation of the structure indicated by crystallography. Moreover, a stereoselective synthesis was developed to evaluate the biological activity of the pure stereoisomers. Modeling studies were performed to unveil the details of the interaction with CDK2. The activity of the obtained compounds was evaluated with various biological assays. Mutagenesis experiments confirmed binding to the allosteric pocket. Finally, the allosteric ligands were shown to inhibit the growth of lung (A549) and ovarian (SKOV3) cancer cell lines. Therefore, this report presents a thorough chemical and biological characterization of the first small‐molecule ligands to be used as probes to study the allosteric modulation of CDK2 activity.
Blastocystis: Isolation, Xenic Cultivation, and Cryopreservation
Authors: Clark C. Graham , Stensvold C. Rune 
Published: November 2016

Abstract
Blastocystis is an intestinal parasite that is very easily isolated in culture from fresh stool samples. In fact, the parasite grows so readily in culture that short‐term in vitro culture is sometimes used as a diagnostic tool in the absence of DNA‐based methods. While axenizing Blastocystis cultures remains a significant challenge, the parasite can be propagated for several months in the presence of metabolically active bacteria (xenic culture). Hence, culture can be used for maintaining live Blastocystis strain libraries. This enables the production of a stable resource of reference material, which for instance can be used for DNA‐based assays and research. Blastocystis isolates can also be cryopreserved with a view to reestablishing them in culture. Here, we provide protocols for xenic in vitro culture and cryopreservation of Blastocystis. © 2016 by John Wiley & Sons, Inc.
Low energy/delay overhead level shifter for wide‐range voltage conversion
Authors: Lanuzza Marco , Crupi Felice , Rao Sandro , De Rose Raffaele , Iannaccone Giuseppe 
Published: November 2016

SummaryMulti‐supply voltage systems on chip have been widely explored for energy‐efficient elaborations. A main challenge of multi‐supply voltage designs is the interfacing of digital signals coming from ultra‐low‐voltage core logics to higher power supply domains and/or to input/output circuits. In this work, we propose an energy/delay‐efficient level shifter architecture that is capable of converting extremely low levels of input voltages to the nominal voltage domain. In order to limit static power, the proposed circuit is based on the single‐stage differential cascode voltage switch scheme. To improve switching speed and dynamic energy consumption, our design dynamically adapts the current sourced by the pull‐up network on the basis of the occurring transition. A test chip was fabricated in 180 nm complementary metal–oxide–semiconductor technology to verify the proposed technique. Measurement results show that our design is capable of converting 100 mV of input voltages to 1.8 V, while assuring an average propagation delay of about 26 ns, an average static power of 100 pW, and an energy per transition of 140 fJ for the target voltage‐level conversion from 0.4 to 1.8 V. Copyright © 2016 John Wiley & Sons, Ltd.
Effect of ABO incompatibility on T‐cell flow cytometry cross‐match results prior to living donor kidney transplantation
Authors: Lindemann M. , Lenz V. , Nyadu B. , Heinemann F. M. , Heinold A. , Guberina H. , Eisenberger U. , Lachmann N. , Schönemann C. , Kribben A. , Paul A. , Horn P. A. , Witzke O. 
Published: November 2016

BackgroundDue to its high sensitivity, the flow cytometry cross‐match (FCXM) has been described as valuable tool for identifying an optimal donor. We here focused on the impact of ABO incompatibility on FCXM results.MethodsWe analyzed 29 ABO incompatible and 89 ABO compatible donor‐recipient pairs (73 and 175 datasets, respectively) prior to living donor kidney transplantation. In all patients, lymphocytotoxic cross‐matches for B and T cells were negative.ResultsRecipients with blood group O (A to O and B to O) displayed significantly (P < 0.05) higher T‐FCXM results than those with blood group A and B (A to B, B to A and AB to A), respectively. Donor‐specific T‐FCXM responses (ΔMFI values) were significantly higher (P < 0.05) in ABO incompatible vs. compatible pairs (ABO incompatible recipients with blood group O: 32 ± 6; with blood group A: 19 ± 7; with blood group B: 7 ± 4; recipients with ABO compatibility: 3 ± 2, respectively, data represent mean ± SEM). Consistent with the T‐FCXM results donor‐specific isohemagglutinins (IgG titers) were significantly higher in recipients with blood group O vs. A, both prior to rituximab treatment and plasmapheresis/immune adsorption (P = 0.004) and immediately prior to transplantation, i.e., after rituximab and antibody‐depleting therapies (P = 0.04).ConclusionsABO incompatibility was associated with higher T‐FCXM responses, especially in recipients with blood group O. This finding has major impact on the interpretation of flow cross‐match results. Current cut‐off values need to be reassessed in the ABO incompatible setting. © 2016 International Clinical Cytometry Society
Signaling networks in joint development
Authors: Salva Joanna E. , Merrill Amy E. 
Published: November 2016

AbstractHere we review studies identifying regulatory networks responsible for synovial, cartilaginous, and fibrous joint development. Synovial joints, characterized by the fluid‐filled synovial space between the bones, are found in high‐mobility regions and are the most common type of joint. Cartilaginous joints such as the intervertebral disc unite adjacent bones through either a hyaline cartilage or a fibrocartilage intermediate. Fibrous joints, which include the cranial sutures, form a direct union between bones through fibrous connective tissue. We describe how the distinct morphologic and histogenic characteristics of these joint classes are established during embryonic development. Collectively, these studies reveal that despite the heterogeneity of joint strength and mobility, joint development throughout the skeleton utilizes common signaling networks via long‐range morphogen gradients and direct cell‐cell contact. This suggests that different joint types represent specialized variants of homologous developmental modules. Identifying the unifying aspects of the signaling networks between joint classes allows a more complete understanding of the signaling code for joint formation, which is critical to improving strategies for joint regeneration and repair. Developmental Dynamics 246:262–274, 2017. © 2016 Wiley Periodicals, Inc.