bluuebunny/crossref_metadata_2025_split huggingface dataset:
Weak Supramolecular Interactions Governing Parallel and Antiparallel DNA Quadruplexes: Insights from Large‐Scale Quantum Mechanics Analysis of Experimentally Derived Models
Authors: Yurenko Yevgen P. , Novotný Jan , Marek Radek 
Published: February 2017

AbstractThe topology and energetics of guanine (G) quadruplexes is governed by supramolecular interactions within their strands. In this work, an extensive quantum mechanical (QM) study has been performed to analyze supramolecular interactions that shape the stems of (4+0) parallel (P) and (2+2) antiparallel (AP) quadruplex systems. The large‐scale (≈400 atoms) models ofPandAPwere constructed from high‐quality experimental structures. The results provide evidence that each of thePandAPstructures is shaped by a distinct network of supramolecular interactions. Analysis of electron topological characteristics of hydrogen bonds inPandAPsystems indicates that thePmodel benefits from stronger intratetrad hydrogen bonding. For intertetrad stacking interactions, both noncovalent interaction plot and energy decomposition analysis approaches suggest that the stem of thePquadruplex benefits more from stacking than that of theAPstem; the difference in energetic stabilization for the two topologies is about 10 %. Stronger hydrogen‐bonding and stacking interactions in the stem of thePquadruplex, relative to those in theAPsystem, can be an important indicator to explain the experimental observations that guanine‐rich oligonucleotides tend to form all‐parallel stems with anall‐antiorientation of nucleobases. However, in addition to intrinsic stabilization, partial desolvation effects, which affect the energetics and dynamics of the G‐quadruplex folding process, call for further investigations.
Effective Access to Multivalent Inhibitors of Carbonic Anhydrases Promoted by Peptide Bioconjugation
Authors: Kanfar Nasreddine , Tanc Muhammet , Dumy Pascal , Supuran Claudiu T. , Ulrich Sébastien , Winum Jean‐Yves 
Published: February 2017

AbstractMultivalency has impressive effects on (bio)molecular recognition, through the simultaneous presentation of multiple copies of a ligand, which can change a weak millimolar binder into a potent nanomolar one. The implementation of multivalency in enzyme inhibition is rather recent, being exemplified by few serendipitous discoveries, and hitherto relying on the random exploration of new multivalent structures as potential enzyme inhibitors. Here, a straightforward and versatile method is reported that enables the construction of multivalent systems for the inhibition of carbonic anhydrases (CA), widespread enzymes that catalyze a fundamental biochemical reaction. Oxime and hydrazone click‐type bioconjugation techniques were successfully used for the preparation of tetravalent peptide conjugates tethered with sulfonamide CA inhibitors. The enzyme inhibition assays show that multivalent effects were present with these novel compounds, but also reveal various structural effects provided by the scaffolds. The versatility of this approach may facilitate the exploration of structure–activity relationships for other types of enzyme inhibitors.
First Insertions of Carbene Ligands into Ge−N and Si−N Bonds
Authors: Álvarez‐Rodríguez Lucía , Cabeza Javier A. , García‐Álvarez Pablo , Gómez‐Gallego Mar , Merinero Alba D. , Sierra Miguel A. 
Published: February 2017

AbstractThe insertion of carbene ligands into Ge−N (three examples) and Si−N (one example) bonds has been achieved for the first time by treating Fischer carbene complexes (M=W, Cr) with bulky amidinatotetrylenes (E=Ge, Si). These reactions, which start with a nucleophilic attack of the amidinatotetrylene heavier group 14 atom to the carbene C atom, proceed through a stereoselective insertion of the carbene fragment into an E−N bond of the amidinatotetrylene ENCN four‐membered ring, leading to [M(CO)5L] derivatives in which L belongs to a novel family of tetrylene ligands comprising an ECNCN five‐membered ring.
Functionalization of Cyclohexane Derivatives via Oxidative Radical Pathway
Authors: Teng Fan , Cheng Jiang 
Published: February 2017

AbstractThe straightforward functionalization of simple alkanes (simple alkanes refer particularly to cyclohexane derivatives) has been a challenging subject in modern chemistry. However, with the development of oxidative radical reaction, it provided an available and alternative approach to meet the requirement of activating these compounds. In the review, we summarized the recent advances in this field, and the review mainly contained the following four parts: (1) the formation of C—C bonds; (2) the formation of C—N bonds; (3) the formation of C—S bonds and (4) the formation of C—O bonds.
An efficient multistage algorithm for full calibration of the hemodynamic model from BOLD signal responses
Authors: Zambri Brian , Djellouli Rabia , Laleg‐Kirati Taous‐Meriem 
Published: February 2017

AbstractWe propose a computational strategy that falls into the category of prediction/correction iterative‐type approaches, for calibrating the hemodynamic model. The proposed method is used to estimate consecutively the values of the two sets of model parameters. Numerical results corresponding to both synthetic and real functional magnetic resonance imaging measurements for a single stimulus as well as for multiple stimuli are reported to highlight the capability of this computational methodology to fully calibrate the considered hemodynamic model.
Pathways into psychopathology: Modeling the effects of trait emotional intelligence, mindfulness, and irrational beliefs in a clinical sample
Authors: Petrides K. V. , Gómez María G. , Pérez‐González Juan‐Carlos 
Published: February 2017

We investigated possible pathways into mental illness via the combined effects of trait emotional intelligence (trait EI), mindfulness, and irrational beliefs. The sample comprised 121 psychiatric outpatients (64.5% males, mean age = 38.8 years) with a variety of formal clinical diagnoses. Psychopathology was operationalized by means of 3 distinct indicators from the Millon Clinical Multi‐Axial Inventory (mild pathology, severe pathology, and clinical symptomatology). A structural equation model confirmed significant direct trait EI and mindfulness effects on irrational beliefs and psychopathology. Trait EI also had a significant indirect effect on psychopathology via mindfulness. Together, the 3 constructs accounted for 44% of the variance in psychopathology. A series of hierarchical regressions demonstrated that trait EI is a stronger predictor of psychopathology than mindfulness and irrational beliefs combined. We conclude that the identified pathways can provide the basis for the development of safe and effective responses to the ongoing mental health and overmedication crises.Key Practitioners Messages

Self‐perception constructs concerning one's beliefs about oneself have a major impact on the likelihood of developing psychopathological symptoms.
Emotional perceptions captured by trait emotional intelligence were stronger predictors of psychopathology than either or both mindfulness and irrational beliefs in a clinical sample of adults.
If the seed factors of psychopathology are mainly psychological, rather than mainly biological, and given that psychological constructs, like trait emotional intelligence, mindfulness, and irrational beliefs, are amenable to training and optimization, the findings herein provide the impetus for a much needed shift of emphasis from pharmacological to psychological treatments.
Fine needle aspiration cytology of the papillary thyroid carcinoma with a solid component: A cytological and clinical correlation
Authors: Ohashi Ryuji , Murase Yukihiro , Matsubara Miyuki , Watarai Yasuhiko , Igarashi Takehito , Sugitani Iwao , Naito Zenya 
Published: February 2017

BackgroundSolid variant of papillary thyroid carcinoma is a rare subtype of papillary thyroid carcinoma (PTC) containing a solid component (SC), and thus its cytological and clinicopathological features remain elusive. We examined fine needle aspiration (FNA) cytological features of PTC with variable degrees of SC (20‐80% of the tumor)(PTCSC) in comparison to well‐differentiated PTC (WPTC).MethodsTwenty‐six cases of PTCSC were histologically stratified into major‐SC (SC >50% of the tumor) and minor‐SC (<49%) groups. Pre‐operative FNA smears were compared between major‐SC (n = 11) and minor‐SC (n = 15) groups, and between PTCSC and WPTC (n = 39) groups.ResultsIn FNA smears of PTCSC, the presence of cohesive solid nests, trabecular patterns, overlapping, enlarged nuclei, pleomorphism, and distinct nucleolus, and the absence of colloid and psammoma bodies were noted more often than in WPTC, while classical cytological features of PTC, such as nuclear grooves and/or pseudo‐nuclear inclusions, were preserved. There was no significant difference in FNA findings between the major‐SC and minor‐SC groups. The presence of either solid nests or trabecular patterns, and overlapping in FNA smears of PTCSC was associated with a higher recurrence rate of the tumor (P = 0.007 and P < 0.001, respectively).ConclusionPTCSC may pre‐operatively be identified by detecting its characteristic cytological features in FNA smears, regardless of the proportion of SC within the tumor. Because clinical outcomes of PTCSC remain undetermined, it is imperative to postulate PTCSC as a differential diagnosis, even when classical nuclear features of PTC are present. Diagn. Cytopathol. 2017;45:391–398. © 2017 Wiley Periodicals, Inc.
Which metal represents the greatest risk to freshwater ecosystem in bohai region of china?
Authors: Su Chao , Lu Yonglong , Johnson Andrew C. , Shi Yajuan , Zhang Meng , Zhang Yueqing , Juergens Monika D. , Jin Xiaowei 
Published: February 2017

Abstract
Metals discharged from industrial effluents, agricultural wastewater, and sewage runoff by rapid urbanization are of concern as contaminants of freshwater ecosystem because of their persistence and high toxicity to aquatic organisms. This study attempted to identify which metal posed the greatest risk to freshwater ecosystem in the Bohai Region, China. The metals arsenic (As), cadmium (Cd), chromium (Cr), copper (Cu), zinc (Zn), lead (Pb), nickel (Ni), mercury (Hg), iron (Fe), and manganese (Mn) were compared against norfloxacin and gamma‐hexachlorocyclohexane (lindane). By comparing the median reported environmental and ecotoxicity concentrations, it showed that Cu, Fe, Zn, Mn, and Cr were the top five metals of concern. Of these, Cu was deemed to represent the highest risk and Hg the lowest risk. The risks for all metals were higher than those for norfloxacin and lindane. Almost all the metals except Hg had water concentrations that exceeded levels where ecotoxicity effects had been recorded in the literature. A comparison with the measurements across the rivers suggested that all metals examined had water concentrations about 5‐ to 10‐fold higher than the median values except for Cu, Fe, Cd, and Pb. The Fuyang River, a tributary of the Haihe River Basin, seemed to be the location with the highest metal concentrations. However, comparing the post‐2010 period to 2000–2009, concentrations of all the metals had fallen except for Fe and Mn, so risks have decreased over the last 7 yr with the greatest improvements for Cd and Pb. While metals still pose high risks to freshwater ecosystem in this region, there is encouragement that some control measures are taken into effect.
Integrated process development of a reactive extraction concept for itaconic acid and application to a real fermentation broth
Authors: Gorden Jannick , Geiser Elena , Wierckx Nick , Blank Lars M. , Zeiner Tim , Brandenbusch Christoph 
Published: February 2017

Itaconic acid (IA) has a high potential to be used as a bio‐based platform chemical and its biocatalytic production via fermentation has significantly improved within the last decade. Additionally downstream processing using reactive extraction (RE) was described, potentially enabling a more efficient sustainable bioprocess producing IA. The bottleneck to overcome is the connection of up‐ and downstream processing, caused by lack of biocompatibility of the RE systems and direct application to fermentation broth. Within this study, a biocompatible RE system for IA is defined (pH dependency, extraction mechanism) and used for direct application to a fermentation broth. By optimizing the biocatalyst, the production medium, and the extraction system in an integrated approach, it was possible to define critical parameters that enabled a tuning of the overall bioprocess. With an extraction yield of YIA = 0.80 ± 0.03, IA could be produced as sole carboxylic acid ( = 0.490 mol/kgaq) using a RE system consisting of ethyl oleate as organic solvent and tri‐n‐octylamine as extractant ( = 0.6 mol/kgorg). This work is a proof of concept and demonstrates that by joint consideration of up‐ and downstream processing, optimized bioprocesses can be developed.
Capacity assessment of CO2 storage in deep saline aquifers by mineral trapping and the implications for Songliao Basin, Northeast China
Authors: Jin Chao , Liu Langtao , Li Yiman , Zeng Rongshu 
Published: February 2017

AbstractSequestrating CO2 in deep saline aquifers is maybe the most effective option to mitigate CO2 emission. The storage capacity of CO2 is the key factor for site selection before a project is carried out. Most of the existing methods are for assessment of CO2 sequestered by stratigraphic and structural trapping, as well as residual trapping and solubility trapping. In this study, we used a new method that considers CO2 consumption through geochemical reactions with minerals of reservoir rocks, mainly sandstones. Contribution of storage capacity from carbonate mineral mainly refers to calcite is excluded. That is because lifetime of calcite (the whole time from reaction starting to calcite running out) is very short contrast with geological time‐scale or it is a temporary trapping. The geochemical reactions between CO2 and feldspar minerals with thousand‐year lifetime are regarded as the permanent methods for trapping CO2. CO2 consumptions by K‐feldspar, albite, and anorthite are assessed with volume method based on corresponding geochemical reactions. Storage efficiency factor is also considered as one of the most important parameters in the reaction formula and it depends on specific surface area of minerals contacting with formation water and kinetics of precipitation and dissolution of minerals. We assessed the CO2 storage capacity of mineral trapping in Baokang sedimentary system, south Songliao Basin through the detailed analysis of geological data in this area. The calculated results show the total CO2 storage capacity of mineral trapping of the study area is 457.5–5114.5 Mt and the corresponding storage efficiency factor is 1%. The CO2 consumed by albite makes up more than 60% of the total storage capacity and it is about 30% for anorthite.
Potential for the formation of respirable fibers in carbon fiber reinforced plastic materials after combustion
Authors: Eibl S. 
Published: February 2017

SummaryFundamental aspects for the thermal decomposition and formation of respirable fragments of carbon fibers are investigated to assess the health hazard of carbon fiber reinforced plastic material after a fire. The influence of temperature (600°C‐900°C)/heat flux (30‐80 kW/m2), time of thermal load (up to 20 minutes), and oxygen exposure is analyzed by means of mass loss and fiber diameter of intermediate modulus and high tenacity fibers with initial diameters of 5 to 7 μm. Various types and concentrations of flame retardants were tested with respect to fiber protection. Epoxy‐based composite specimens (RTM6/G0939) additionally containing aluminum or magnesium hydroxide and/or zinc borate (1‐25 wt% per resin) were analyzed by cone calorimetry. Carbon fiber decomposition increases with combustion/irradiation time and temperature/heat flux, after a threshold temperature (ca 600°C) is exceeded. Critical fiber diameters below 3 μm are reached within minutes and are predominantly observed close to the panel surface in contact with air. Effective fiber protection is achieved by flame retardants acting beyond 600°C, forming thermally resistant layers such as zinc borate. A new field of research is opened identifying flame retardants, which protect carbon fibers in carbon fiber reinforced plastic.
Parameter Optimization for the Electrospinning of La1–xSrxCo1–yFeyO3–δ Fibers for IT‐SOFC Electrodes
Authors: Enrico A. , Aliakbarian B. , Lagazzo A. , Donazzi A. , Botter R. , Perego P. , Costamagna P. 
Published: February 2017

AbstractLa1–xSrxCo1–yFeyO3–δ (LSCF) fibers are synthesized through the single‐needle electrospinning method. The formation of nanofibers is a function of the operating parameters, i.e., rotational speed of the support, solution feeding rate, and operating voltage, which are investigated experimentally in this work. The results show that a rotational speed of 750 rpm, a solution feeding rate of 0.5 mL h−1, and an operating voltage of 17 kV allow to obtain tissues with an average fiber diameter of 0.590 μm and porosity around 50%. The subsequent calcination processes are investigated through thermogravimetric analysis (TGA), which shows exothermic peaks due to solvent evaporation, debinding and perovskite structure formation, and suggest to perform calcination slowly in the temperature range 520–820 K. A fiber calcination process is carried out with a heating rate of 0.3 K min−1. Calcined fibers appear unbroken and visibly shrunk (post‐calcination average diameter 0.31 μm), with a porosity of the calcined tissue of 51%. The morphological chacteristics of the LSCF calcined tissues are very promising for application in intermediate temperature solid oxide fuel cell (IT‐SOFC) electrodes.
Randomized controlled trial of a multisite speech pathology telepractice service providing swallowing and communication intervention to patients with head and neck cancer: Evaluation of service outcomes
Authors: Burns Clare L. , Ward Elizabeth C. , Hill Anne J. , Kularatna Sanjeewa , Byrnes Joshua , Kenny Lizbeth M. 
Published: February 2017

ABSTRACTBackgroundThe purpose of this study was to present our evaluation of a new speech pathology telepractice service supporting the swallowing and communication management of patients with head and neck cancer.MethodsA multicenter randomized controlled trial was conducted within a large public cancer service. Referrals from speech pathologists at 3 regional sites (spoke sites) were managed by a specialist clinician from a cancer center (hub site) either via standard care (phone/email support/appointments at the hub site) or a newly established telepractice service (online consultation between the hub site and spoke site).ResultsEighty‐two referrals (39 for standard care and 43 for telepractice care) were managed. Service efficiency favoring the telepractice model was reported with a significant reduction in the number (p = .004) and duration (p = .024) of contact events required to manage the referrals. Higher consumer and clinician satisfaction was also reported for the telepractice service.ConclusionA speech pathology telepractice service benefits both the patient and health provider through higher service efficiency and treatment satisfaction. © 2017 Wiley Periodicals, Inc. Head Neck 39: 932–939, 2017
Achromatic and Harmonious Colorings of Circulant Graphs
Authors: Dębski Michał , Lonc Zbigniew , Rzążewski Paweł 
Published: February 2017

AbstractA proper vertex coloring of a graph G is achromatic (respectively harmonious) if every two colors appear together on at least one (resp. at most one) edge. The largest (resp. the smallest) number of colors in an achromatic (resp. a harmonious) coloring of G is called the achromatic (resp. harmonious chromatic) number of G and denoted by (resp. ). For a finite set of positive integers and a positive integer n, a circulant graph, denoted by , is an undirected graph on the set of vertices that has an edge if and only if either or is a member of (where substraction is computed modulo n). For any fixed set , we show that is asymptotically equal to , with the error term . We also prove that is asymptotically equal to , with the error term . As corollaries, we get results that improve, for a fixed k, the previously best estimations on the lengths of a shortest k‐radius sequence over an n‐ary alphabet (i.e., a sequence in which any two distinct elements of the alphabet occur within distance k of each other) and a longest packing k‐radius sequence over an n‐ary alphabet (which is a dual counterpart of a k‐radius sequence).
3D Multiecho Dixon for the Evaluation of Hepatic Iron and Fat in a Clinical Setting
Authors: Henninger Benjamin , Zoller Heinz , Kannengiesser Stephan , Zhong Xiaodong , Jaschke Werner , Kremser Christian 
Published: February 2017

PurposeTo prospectively evaluate a new 3D‐multiecho‐Dixon (3D‐ME‐Dixon) sequence for the quantification of hepatic iron and fat in a clinical setting.Materials and MethodsIn all, 120 patients underwent 1.5T magnetic resonance imaging of the liver between December 2013 and June 2015 including the following three sequences: 3D‐ME‐Dixon with inline calculation of R2* and proton‐density fat‐fraction (PDFF) maps, single‐voxel‐spectroscopy (SVS), 2D multigradient‐echo sequence (2D‐ME‐GRE). SVS and 2D‐ME‐GRE were used as reference for PDFF and R2*, respectively. R2*‐ and PDFF‐values from 3D‐ME‐Dixon were compared with those of the reference. Linear regression analysis, Bland–Altman plots, and agreement parameters were calculated.ResultsIn total, 103 patients were finally included (87 men and 16 women; mean age, 50.51 years); 17/120 were excluded due to fat/water‐swaps or R2*‐values exceeding the constraint of 400 1/s for 3D‐ME‐Dixon. A strong correlation (r = 0.992, P < 0.001) between R2* of 3D‐ME‐Dixon and the reference 2D‐ME‐GRE was found. Bland–Altman analysis revealed systematically lower values for 3D‐ME‐Dixon (16.499%). Using an adapted threshold of 57 1/s, 3D‐ME‐Dixon obtained a positive/negative percentage agreement (PPA/NPA) of 84.4%/91.4% for detecting hepatic iron overload. For hepatic fat the correlation between 3D‐ME‐Dixon and the reference SVS was strong (r = 0.957, P < 0.001); PPA/NPA was 88.3%/91.4%.ConclusionThe 3D‐ME‐Dixon sequence is a valuable tool for the evaluation of hepatic iron and fat in a clinical setting. Fat/water‐swaps remain a drawback requiring improvements to the implementation and making it necessary to have proven conventional sequences at hand in case of an eventual occurrence.Level of Evidence: 1.Technical Efficacy: Stage 2J. MAGN. RESON. IMAGING 2017;46:793–800