bluuebunny/crossref_metadata_2025 huggingface dataset:
Progress in Enantioselective Radical Cyclizations
Authors: Miyabe Hideto , Kawashima Akira , Yoshioka Eito , Kohtani Shigeru
Published: January 2017

The control of stereoselectivity in radical reactions is of great importance to organic synthesis. Hence, new concepts and strategies for controlling stereochemistry of radical reactions are emerging continuously. This Review highlights the recent remarkable progress in enantioselective radical cyclization reactions. Initially, the chiral Lewis acid‐catalyzed method became a field of central importance for enantioselective radical cyclizations. In recent years, significant progress has been made in enantioselective organocatalysis. In contrast to intermolecular reactions, the successful examples for enantioselective radical cyclizations are still limited. In this Review, the radical cyclizations controlled by chiral Lewis acids, chiral metallic reagents, chiral imidazolidinone catalysts, chiral non‐covalent organocatalysts, and chiral thiols are summarized.
Protection of Endogenous Thiols against Methylmercury with Benzimidazole‐Based Thione by Unusual Ligand‐Exchange Reactions
Authors: Banerjee Mainak , Karri Ramesh , Chalana Ashish , Das Ranajit , Rai Rakesh Kumar , Rawat Kuber Singh , Pathak Biswarup , Roy Gouriprasanna
Published: January 2017

Organomercurials, such as methylmercury (MeHg+), are among the most toxic materials to humans. Apart from inhibiting proteins, MeHg+ exerts its cytotoxicity through strong binding with endogenous thiols cysteine (CysH) and glutathione (GSH) to form MeHgCys and MeHgSG complexes. Herein, it is reported that the N,N‐disubstituted benzimidazole‐based thione 1 containing a N−CH2CH2OH substituent converts MeHgCys and MeHgSG complexes to less toxic water‐soluble HgS nanoparticles (NPs) and releases the corresponding free thiols CysH and GSH from MeHgCys and MeHgSG, respectively, in solution by unusual ligand‐exchange reactions in phosphate buffer at 37 °C. However, the corresponding N‐substituted benzimidazole‐based thione 7 and N,N‐disubstituted imidazole‐based thione 3, in spite of containing a N−CH2CH2OH substituent, failed to convert MeHgX (X=Cys, and SG) to HgS NPs under identical reaction conditions, which suggests that not only the N−CH2CH2OH moiety but the benzimidazole ring and N,N‐disubstitution in 1, which leads to the generation of a partial positive charge at the C2 atom of the benzimidazole ring in 1:1 MeHg‐conjugated complex of 1, are crucial to convert MeHgX to HgS NPs under physiologically relevant conditions.
Metal–Organic Framework Photosensitized TiO2 Co‐catalyst: A Facile Strategy to Achieve a High Efficiency Photocatalytic System
Authors: Xie Ming‐Hua , Shao Rong , Xi Xin‐Guo , Hou Gui‐Hua , Guan Rong‐Feng , Dong Peng‐Yu , Zhang Qin‐Fang , Yang Xiu‐Li
Published: January 2017

A 3D metal–organic framework (ADA‐Cd=[Cd2L2(DMF)2]⋅3 H2O where H2L is (2E,2′E)‐3,3′‐(anthracene‐9,10‐diyl)diacrylic acid) constructed from diacrylate substituted anthracene, sharing structural characteristics with some frequently employed anthraquinone‐type dye sensitizers, was introduced as an effective sensitizer for anatase TiO2 to achieve enhanced visible light photocatalytic performance. A facile mechanical mixing procedure was adopted to prepare the co‐catalyst denoted as ADA‐Cd/TiO2, which showed enhanced photodegradation ability, as well as sustainability, towards several dyes under visible light irradiation. Mechanistic studies revealed that ADA‐Cd acted as the antenna to harvest visible light energy, generating excited electrons, which were injected to the conduction band (CB) of TiO2, facilitating the separation efficiency of charge carriers. As suggested by the results of control experiments, combined with the corresponding redox potential of possible oxidative species, .O2−, generated from the oxygen of ambient air at the CB of TiO2 was believed to play a dominant role over .OH and h+. UV/Vis and photoluminescence technologies were adopted to monitor the generation of .O2− and .OH, respectively. This work presents a facile strategy to achieve a visible light photocatalyst with enhanced catalytic activity and sustainability; the simplicity, efficiency, and stability of this strategy may provide a promising way to achieve environmental remediation.
Self‐Anticoking of a Cobalt Surface by Subsurface Oxygen in the Fischer–Tropsch Synthesis
Authors: Xu Lingshun , Jin Yuekang , Wu Zongfang , Xiong Feng , Huang Weixin
Published: January 2017

Understanding the fundamental processes taking place on Co surfaces during the Fischer–Tropsch (FT) synthesis is of great interest and importance. We herein report a self‐anticoking mechanism of a cobalt surface by subsurface oxygen. The active carbidic carbon species for FT synthesis tends to transform into the inactive graphitic carbon species on clean Co(0001) and poisons the Co surface. Subsurface atomic oxygen on Co(0001) can stabilize the active carbidic carbon species and quench the transformation process. These results reveal, to the best of our knowledge, for the first time the reactivity of various surface species on Co surfaces that dynamically maintain a delicate balance to enhance the long‐term stability of Co catalysts during FT synthesis.
Chemisorption of a Strained but Flexible Molecule: Cyclooctyne on Si(001)
Authors: Pecher Lisa , Schober Christoph , Tonner Ralf
Published: January 2017

The adsorption characteristics of a promising system for hybrid organic–inorganic interfaces, cyclooctyne on Si(001), is analyzed using density functional theory. The chemisorbed ′on‐top′ configuration, where a cycloadduct is formed between the ring triple bond and a surface dimer, is shown to be most stable. Less stable are ′bridge′ and ′sublayer′ modes featuring two molecule‐surface bonds and the ′pedestal′ mode with four bonds. Investigations with our recently proposed periodic energy decomposition analysis (pEDA) reveal that the four‐bond configuration is destabilized by large deformation energies needed within molecule and surface as well as rather weak molecule–surface bonds. Dispersion interactions show significant influence on energy and structure of the configurations leading to an increased bending of the rather flexible molecules. Thus, features found in previous scanning tunneling microscopy experiments are conclusively explained with bent ′on‐top′ configurations and the ′pedestal′ mode can be ruled out. A comparison to acetylene shows that the ring structure and the resulting strain of cyclooctyne are responsible for an increased reactivity of the larger adsorbate due to a pre‐forming of the ring triple bond for surface bonding. In contrast, ring strain leads only to negligible electronic effects on the adsorbate–surface bonds. The computations highlight the need for in‐depth theoretical analysis to understand adsorption characteristics of large, flexible molecules.
Size‐controlled synthesis of Ni‐B nanoparticles by applying statistical experimental design in reverse micelles technique
Authors: Bahmanyar Amir , Nikazar Manouchehr
Published: January 2017

This work focuses on the size‐controlled preparation of Ni‐B nanoparticles by chemical reduction of nickel acetate with sodium borohydride in the ternary reverse micelles of cetyl trimethyl ammonium bromide (CTAB)/n‐hexanol/water. A response surface methodology (RSM) with four factors: CTAB/water (0.5–3.5 g/g); CTAB/n‐hexanol (0.2–0.8 g/g); B/Ni molar ratio (1–4); and nickel salt concentration (0.075–0.525 mol/L) was used to study the mean size of nanoparticles. Based on the central composite design (CCD), a total of 32 experimental tests were performed to correlate both reagent concentrations (Ni2+ and BH4−) and microemulsion compositions (surfactant/oil/water) to the size of to‐be‐obtained nanoparticles. The Ni‐B nanoparticles were obtained with a narrow size distribution of average diameter in the range of 4.5–30.6 nm. The quadratic model developed explained adequately the non‐linear nature of the modelled response (R2 = 0.97, precision = 33.19). Also the influence of effective variables on the mean size of Ni‐B nanoparticles was examined simultaneously and discussed theoretically by using 3D‐surface and 2D‐contour plots. Finally optimization of CCD based on desirability function was performed. The optimal conditions were found to be at the surfactant/oil/water mass ratio of 34/55/11, nickel salt concentration of 0.24 mol/L, and B/Ni molar ratio of 2.23 with desirability factor of 0.98. Moreover, validation of the optimization showed that the model predictions were very close to the experimental results with slight errors (7–10 %). Finally, TEM micrographs of Ni‐B nanoparticles at optimum conditions showed that by applying statistical experimental design in reverse micelle technique, not only particle size but also agglomeration could be effectively controlled.
Analysis of memristors with nonlinear memristance versus state maps
Authors: Biolek Zdeněk , Biolek Dalibor , Biolková Viera , Kolka Zdeněk , Ascoli Alon , Tetzlaff Ronald
Published: January 2017

According to the axiomatic definition of the memristor from 1971, its properties are unambiguously determined by the memristance versus charge (or flux) map. The original model of the ‘HP memristor’ introduces this map via a linear function that represents this memristor as a variable resistor whose resistance is linearly dependent on the amount of charge flowing through. However, some analog applications require nonlinear, frequently exponential or logarithmic dependence of the resistance on an external controlling variable. The memristor with nonlinear memristance versus charge map is analyzed in the paper. The results are specified for the exponential type of this nonlinearity, which may be useful for future applications. Analytic formulae of the area of the pinched hysteresis loop of such a memristor are derived for harmonic excitation. It is also shown that the current flowing through such a memristor, which is driven by a voltage of arbitrary waveform, conforms to the Abel differential equation, and its closed‐form solution is found. Copyright © 2017 John Wiley & Sons, Ltd.
Support undocumented students without compromising legal responsibilities
Authors: Sutton Halley
Published: January 2017

Undocumented students on college campuses nationwide face uncertain times under a Trump administration. For students who have enjoyed protection from deportation under the Deferred Action for Childhood Arrivals program while in college, the path remains unclear as to what, exactly, will occur in the face of Trump's presidency after campaign promises that illegal immigrants would be swiftly deported.
The effects of psychotherapy treatment on outcome in bulimia nervosa: Examining indirect effects through emotion regulation, self‐directed behavior, and self‐discrepancy within the mediation model
Authors: Peterson Carol B. , Berg Kelly C. , Crosby Ross D. , Lavender Jason M. , Accurso Erin C. , Ciao Anna C. , Smith Tracey L. , Klein Marjorie , Mitchell James E. , Crow Scott J. , Wonderlich Stephen A.
Published: January 2017

Objective

The purpose of this investigation was to examine the indirect effects of Integrative Cognitive‐Affective Therapy (ICAT‐BN) and Cognitive‐Behavioral Therapy‐Enhanced (CBT‐E) on bulimia nervosa (BN) treatment outcome through three hypothesized maintenance variables: emotion regulation, self‐directed behavior, and self‐discrepancy.

Method

Eighty adults with BN were randomized to 21 sessions of ICAT‐BN or CBT‐E. A regression‐based bootstrapping approach was used to test the indirect effects of treatment on outcome at end of treatment through emotion regulation and self‐directed behavior measured at mid‐treatment, as well as the indirect effects of treatment at follow‐up through emotion regulation, self‐directed behavior, and self‐discrepancy measured at end of treatment.

Results

No significant differences in outcome between treatment conditions were observed, and no significant direct or indirect effects were found. Examination of the individual paths within the indirect effects models revealed comparable treatment effects. Across treatments, improvements in emotion regulation and self‐directed behavior between baseline and mid‐treatment predicted improvements in global eating disorder scores but not binge eating and purging frequency at end of treatment. Baseline to end of treatment improvements in emotion regulation and self‐directed behavior also predicted improvements in global eating disorder scores at follow‐up. Baseline to end of treatment improvements in emotion regulation predicted improvements in binge eating and baseline to end of treatment increases in positive self‐directed behavior predicted improvements in purging at follow‐up.

Discussion

These findings suggest that emotion regulation and self‐directed behavior are important treatment targets and that ICAT‐BN and CBT‐E are comparable in modifying these psychological processes among individuals with BN.
Body checking behaviors in anorexia nervosa
Authors: Calugi Simona , El Ghoch Marwan , Dalle Grave Riccardo
Published: January 2017

The study aimed to assess the trajectories of change in body checking over time and the change in eating disorder and general psychopathology in patients with anorexia nervosa treated with inpatient enhanced cognitive behavioral therapy (CBT‐E). Sixty‐six adult patients with anorexia nervosa were recruited from consecutive referrals to a community‐based eating disorder clinic. Body mass index, Eating Disorder Examination, Brief Symptom Inventory, and Body Checking Questionnaire (BCQ) scores were recorded at admission (T0), end of treatment (T1), and 6‐ and 12‐month follow‐ups (T2 and T3, respectively). The BCQ was also administered at a single time point to an age‐matched healthy female comparison participants group (N = 182). In comparison with comparison participants, patients had higher global BCQ scores at T0. However, mean patient scores for global BCQ administered at T1, T2, and T3 were significantly lower than that measured at baseline in the comparison participants group. The change in BCQ was significantly associated to short‐ and long‐term improvements in eating disorder and general psychopathology. The association between change in body checking and the trajectories of change of eating disorder psychopathology supports the potential usefulness of the CBT‐E strategy for reducing shape and weight concerns by addressing body checking.
Conservative whole‐organ scaling contrasts with highly labile suborgan scaling differences among compound eyes of closely related Formica ants
Authors: Perl Craig D. , Rossoni Sergio , Niven Jeremy E.
Published: January 2017

Static allometries determine how organ size scales in relation to body mass. The extent to which these allometric relationships are free to evolve, and how they differ among closely related species, has been debated extensively and remains unclear; changes in intercept appear common, but changes in slope are far rarer. Here, we compare the scaling relationships that govern the structure of compound eyes of four closely related ant species from the genus Formica. Comparison among these species revealed changes in intercept but not slope in the allometric scaling relationships governing eye area, facet number, and mean facet diameter. Moreover, the scaling between facet diameter and number was conserved across all four species. In contrast, facet diameters from distinct regions of the compound eye differed in both intercept and slope within a single species and when comparing homologous regions among species. Thus, even when species are conservative in the scaling of whole organs, they can differ substantially in regional scaling within organs. This, at least partly, explains how species can produce organs that adhere to genus wide scaling relationships while still being able to invest differentially in particular regions of organs to produce specific features that match their ecology.
Ecological consequences of colony structure in dynamic ant nest networks
Authors: Ellis Samuel , Franks Daniel W. , Robinson Elva J. H.
Published: January 2017

Access to resources depends on an individual's position within the environment. This is particularly important to animals that invest heavily in nest construction, such as social insects. Many ant species have a polydomous nesting strategy: a single colony inhabits several spatially separated nests, often exchanging resources between the nests. Different nests in a polydomous colony potentially have differential access to resources, but the ecological consequences of this are unclear. In this study, we investigate how nest survival and budding in polydomous wood ant (Formica lugubris) colonies are affected by being part of a multi‐nest system. Using field data and novel analytical approaches combining survival models with dynamic network analysis, we show that the survival and budding of nests within a polydomous colony are affected by their position in the nest network structure. Specifically, we find that the flow of resources through a nest, which is based on its position within the wider nest network, determines a nest's likelihood of surviving and of founding new nests. Our results highlight how apparently disparate entities in a biological system can be integrated into a functional ecological unit. We also demonstrate how position within a dynamic network structure can have important ecological consequences.
4,5‐Disubstituted N‐Methylimidazoles as Versatile Building Blocks for Defined Side‐Chain Introduction
Authors: Przybyla Daniel , Nubbemeyer Udo
Published: January 2017

Fungerin is a 1,4,5‐trisubstituted imidazole natural product characterised by a broad spectrum of antifungal activities. We planned to develop flexible strategies to access to such compounds. Imidazoles bearing suitable anchor groups at C‐4 and C‐5 allow the introduction of various substituted side‐chains, generating libraries of fungerin derivatives for biological tests. Starting from commercially available reactants, two N‐methyl 4,5‐substituted imidazole core units were synthesised. Derivatives of type 1 contained two orthogonally protected C‐1 anchors. Selective side‐chain introduction was achieved through a sequence of Grignard coupling at C‐5 to replace a tosylate and a Horner olefination through an aldehyde attached to C‐4. Two target fungerin derivatives were synthesised. Since the organometallic substitution of the C‐5‐CH2‐positioned leaving group proved to suffer from limitations concerning potential competing side‐reactions, a type 2 imidazole core was built up. These structures had a halogen centre at C‐4 and a hydroxyethyl anchor at C‐5. Now, selective side‐chain introduction allowed us to use Julia olefination to form the allyl side‐chain at C‐5 and Heck reactions to introduce the C‐4 acryl substituents. Eight derivatives, including fungerin, were synthesised by this latter strategy, without producing any regioisomers. The second approach had the advantage that various side‐chains could be coupled at C‐4 and C‐5 in two final steps. Thus, this strategy represents a versatile way to build up libraries of fungerin derivatives for biological testing.
Electrophilic Trifluoromethyl‐ and Fluoroalkylselenolation of Organometallic Reagents
Authors: Glenadel Quentin , Ismalaj Ermal , Billard Thierry
Published: January 2017

Fluoroalkylseleno groups are emerging groups that still suffer from a lack of efficient methods for introduction onto organic molecules. Herein, we describe an efficient method to perform reactions between in situ formed fluoroalkaneselenyl chlorides and organometallic reagents. With this strategy, various fluoroalkylselenolated molecules were easily obtained. Furthermore, the Hansch parameter of the CF3Se group was determined for the first time.
The growth and lipid productivity of Chlorella pyrenoidosa enhanced by plant hormones under ammonium stress
Authors: Liu Junying , Qiu Wen , Song Yunmeng , Peng Hong , Zhao Yan
Published: January 2017

The high level of ammonium is a serious threat to algal lipid production when low quality water sources like piggery anaerobic digestion effluents were used as algal growth medium. Here, we aimed to investigate the effect of plant hormones (including indole‐3‐acide, cytokinin, and abscisic acid) on algal cells under ammonium stress particularly in respect to algal biomass and lipid productivities. Compared to those without hormones, the presence of plant hormones promotes algal growth under low levels of ammonium regardless of pH conditions. Exogenous plant hormones help in conferring tolerance to stress caused by high levels of ammonium and overcome the loss of algal productivities. Compared to the control, the lipid productivity increased by 298%, 637%, and 533% at pH 7, pH 8, and pH 9, respectively. In addition, the application of plant hormones suggested that indole‐3‐acide and cytokinin significantly increase cell density of algae subjected to ammonium stress while abscisic acid enhances the lipid accumulation. The results here demonstrate that it would be favorable alternative to grow algae for large‐scale biofuel production in low‐quality wastewater containing high ammonium content with the help of plant hormones. © 2017 American Institute of Chemical Engineers Environ Prog, 36: 1187–1193, 2017
Consistent DOF reduction of tall steel frames
Authors: Araki Yoshikazu , Ohno Masahito , Mukai Isoshi , Hashimoto Naoki
Published: January 2017

This paper presents an energy‐consistent approach for reducing the number of degrees‐of‐freedom (DOFs) in tall steel frames. In the present approach, the moment resistance of beams and columns in each story is represented by the moment resistance of a rotational spring and a beam‐column element, respectively. The shear resistance provided by braces in each story is represented by the shear resistance of a shear spring. Furthermore, the resistance to the overturning moment provided by axial resistance of columns in each story is represented by the moment resistance of a rotational spring. These representations are carried out by achieving the equivalence between the strain energy stored and dissipated in the elements in the full (unreduced) DOF models and the strain energy stored and dissipated in the corresponding elements in the reduced DOF models. The accuracy of the present approach is demonstrated through numerical examples, which compare the results of nonlinear time history analyses obtained using the full and reduced DOF models. In the numerical examples, the response is estimated for 20‐story and 40‐story steel frames with and without buckling‐restraint braces subjected to a suite of near‐fault and far‐fault ground motions. The present approach is useful in estimating the response of tall steel frames having non‐regular member arrangements to a suite of intense ground motions including near‐fault ones, where it is crucial to capture the influence of higher mode effects on collapse mechanisms. Copyright © 2017 John Wiley & Sons, Ltd.
Conditional spectrum‐based ground motion record selection using average spectral acceleration
Authors: Kohrangi Mohsen , Bazzurro Paolo , Vamvatsikos Dimitrios , Spillatura Andrea
Published: January 2017

The use of a seismic intensity measure (IM) is paramount in decoupling seismic hazard and structural response estimation when assessing the performance of structures. For this to be valid, the IM needs to be sufficient;that is, the engineering demand parameter (EDP) response should be independent of other ground motion characteristics when conditioned on the IM. Whenever non‐trivial dependence is found, such as in the case of the IM being the first‐mode spectral acceleration, ground motion selection must be employed to generate sets of ground motion records that are consistentvis‐à‐visthe hazard conditioned on the IM. Conditional spectrum record selection is such a method for choosing records that are consistent with the site‐dependent spectral shape conditioned on the first‐mode spectral acceleration. Based on a single structural period, however the result may be suboptimal, or insufficient, for EDPs influenced by different period values, for example, peak interstory drifts or peak floor accelerations at different floors, potentially requiring different record suites for each. Recently, the log‐average spectral acceleration over a period range,AvgSA, has emerged as an improved scalar IM for building response estimation whose hazard can be evaluated using existing ground motion prediction equations. Herein, we present a recasting of conditional spectrum record selection that is based onAvgSAover a period range as the conditioning IM. This procedure ensures increased efficiency and sufficiency in simultaneously estimating multiple EDPs by means of a single IM. Copyright © 2017 John Wiley & Sons, Ltd.
SOFC Stacks Operating under Direct Internal Steam Reforming of Methane
Authors: Fu Q. , Freundt P. , Bomhard J. , Hauler F.
Published: January 2017

Three SOFC test stacks were operated under conditions of direct internal steam reforming of methane at 750 °C. The influence of anode gas compositions (H2/N2, CH4/H2O, CH4/H2/H2O) on the stack degradation rate has been investigated through long‐term durability testing. It has been found that complete internal steam reforming of methane leads to much faster degradation in comparison to partial pre‐reforming. Possible reason for that is the depletion of Ni‐catalyst due to the formation of volatile Ni(OH)2 at the fuel entrance. Though this effect was observed previously at 950 °C, the present results indicate that it might still play an important role at 750 °C. The lowest degradation was observed with Stack‐3 (ca. 12 mV kh−1 per RU or 1.5% kh−1), which shows also a reasonably high electrical efficiency (>50%) under fuel utilisation of 70.2%.
The Effect of the 2009 Influenza Pandemic on Absence from Work
Authors: Duarte Fabian , Kadiyala Srikanth , Masters Samuel H. , Powell David
Published: January 2017

In July 2009, the World Health Organization declared the first flu pandemic in nearly 40 years. Although the health effects of the pandemic have been studied, there is little research examining the labor productivity consequences. Using unique sick leave data from the Chilean private health insurance system, we estimate the effect of the pandemic on missed days of work. We estimate that the pandemic increased mean flu days missed by 0.042 days per person‐month during the 2009 peak winter months (June and July), representing an 800% increase in missed days relative to the sample mean. Calculations using the estimated effect imply a minimum 0.2% reduction in Chile's labor supply. Copyright © 2017 John Wiley & Sons, Ltd.
Adjunctive antidepressant use in schizophrenia in China: A national survey (2002–2012)
Authors: Li Qian , Su Yun‐Ai , Xiang Yu‐Tao , Shu Liang , Yu Xin , Ungvari Gabor S. , Ng Chee H. , Chiu Helen F.K. , Ning Yu‐Ping , Wang Gao‐Hua , Zhang Ke‐Rang , Li Tao , Sun Li‐Zhong , Shi Jian‐Guo , Chen Xian‐Sheng , Mei Qi‐Yi , Li Ke‐Qing , Si Tian‐Mei
Published: January 2017

Objective

This study examined the pattern of adjunctive antidepressant use in schizophrenia patients and its demographic and clinical correlates in a nationwide survey in China.

Methods

Fourteen thousand and thirteen patients in 45 Chinese psychiatric hospitals or centers were interviewed (4,486 in 2002, 5,288 in 2006, and 4,239 in 2012). Patients' sociodemographic and clinical characteristics were recorded using a standardized protocol and data collection procedure. Chi‐square test, independent‐samples t test, Mann–Whitney U test, and multiple logistic regression analysis were used in data analyses.

Results

Antidepressant use was found in 5.2% of the study population with 4.6% in 2002, 4.3% in 2006, and 6.9% in 2012, respectively. A significant increase in use from 2006 to 2012 was found (p < .001). Multiple logistic regression analyses in the whole population revealed that patients receiving adjunctive antidepressants were more likely to be outpatients in tertiary referral centers (level‐III hospitals) and who had an earlier age of onset, less severe global illness, but more depressive symptoms. They were less likely to receive first‐generation antipsychotics but more likely to receive benzodiazepines (R2 = 0.255, p < .001).

Conclusions

Despite an increasing trend, the frequency of antidepressant use in schizophrenia in China was considerably lower than in Western countries. The benefits and risks associated with concomitant use of antidepressants in schizophrenia need to be studied further.
Oncotype Dx recurrence score among BRCA1/2 germline mutation carriers with hormone receptors positive breast cancer
Authors: Halpern Naama , Sonnenblick Amir , Uziely Beatrice , Divinsky Luba , Goldberg Yael , Hamburger Tamar , Peretz Tamar , Kadouri Luna
Published: January 2017

Gene expression assays are widely used to predict risk of recurrence in early breast cancer (BC). We report the 21‐gene expression assay (Oncotype Dx) recurrence score (RS) distribution of 27 BRCA carriers with estrogen receptor (ER) positive BCs, identified at Hadassah Medical Center, combined with 2 previous studies. Treatment decision and outcomes of the 27 BRCA carriers were compared with an Israeli cohort of 1594 patients published recently. We found Oncotype Dx RS low (<18), intermediate (18–30) and high (>30) among 12 (21.4%), 23 (41.1%) and 21 (37.5%) of 56 BRCA1 carriers compared with 15 (17.2%), 49 (56.3%) and 23 (26.4%) of 87 BRCA2 carriers (p = 0.2). The corresponding distribution in a population of 82,434 women published by Genomic Health was 53.4%, 36.3% and 10.3% for low, intermediate and high RS (p < 0.001 for BRCA1 and BRCA2). Treatment decision regarding chemotherapy according to RS was similar in BRCA1, BRCA2 and the control group. Two of 27 carriers had distant recurrence: a BRCA1 carrier with RS of 18 and a BRCA2 carrier with RS of 22; both have an excellent response to chemotherapy. We found an approximately ∼3 fold increased rate of high RS among BRCA1 and 2 carriers with ER positive BC compared with the general BC population. These data might indicate that hormone positive BC in BRCA carriers are molecularly unique. The surprisingly good response to chemotherapy in the metastatic setting in 2 patients may suggest that the predictive value of low‐intermediate RS in carriers merits further studies.
Physical activity and survival of colorectal cancer patients: Population‐based study from Germany
Authors: Walter Viola , Jansen Lina , Knebel Philip , Chang‐Claude Jenny , Hoffmeister Michael , Brenner Hermann
Published: January 2017

Increasing evidence shows physical activity to be associated with improved colorectal cancer (CRC) prognosis. However, large‐scale prospective patient cohorts, comprehensively ascertaining physical activity, comprehensively considering potential variation by CRC stage and considering specific outcome measures, are sparse. Therefore, we aimed to evaluate the association of lifetime and latest prediagnostic leisure time physical activity with relevant prognostic outcomes in a large population‐based cohort of CRC patients. 3,121 patients, diagnosed with CRC in 2003–2010 (median age: 69 years), were interviewed on sociodemographic and lifestyle factors, medication and comorbidities. Cancer recurrence, vital status and cause of death were documented over a median follow‐up time of 4.8 years. Associations between lifetime and latest prediagnostic leisure time physical activity and overall, CRC‐specific, recurrence‐free and disease‐free survival were evaluated with Cox regression. Latest but not lifetime leisure time physical activity [in metabolic task hours per week (MET‐h/wk)] was associated with decreased overall and CRC‐specific mortality (>56.2 vs. ≤13.2 MET‐h/wk: adjusted hazard ratio (aHR)Overall/latest = 0.75; 95% confidence interval (CI) = 0.61–0.91; aHRCRC‐specific/latest = 0.81; 95% CI = 0.64–1.02). In particular lifetime and latest walking were associated with decreased mortality (>20 vs. 0–10 MET‐h/wk of walking: aHROverall/latest = 0.66; 95% CI = 0.56–0.77; aHRCRC‐specific/latest = 0.72; 95% CI = 0.60–0.87; aHROverall/lifetime = 0.78; 95% CI = 0.66–0.93; aHRCRC‐specific/lifetime = 0.71; 95% CI = 0.58–0.86). Associations were particularly pronounced for lifetime walking in metastatic (stage IV) and for latest walking in nonmetastatic disease patients. Prediagnostic physical activity was associated with improved CRC prognosis. Associations might be restricted to certain activities or depend on (non)metastatic disease state. Further optimization of activity recommendations and increase of recommendation adherence may help to improve patients' prognosis.
Diagnosing Drainage Problems in Coastal Areas Using Machine‐Learning and Geostatistical Models
Authors: Darzi‐Naftchali Abdullah , Karandish Fatemeh , Asgari Ahmad
Published: January 2017

This study focuses on diagnosing drainage problems in the coastal areas of Iran by using geostatistical methods, support vector machines (SVMs) and the adaptive neuro‐fuzzy inference system (ANFIS). Groundwater level (WD) and quality were monitored at 37 shallow wells scattered over a 25 000 ha area at different times. Using prepared raster maps of pH, ESP, EC and WD by the best method, drainage problems were categorized into eight classes. Both SVM and ANFIS models significantly improved predicted data for pH, ESP, EC and WD compared with geostatistical models, while SVMs provided slightly better results which were used for further analysis. More than 60% of the area needs drainage to lower the groundwater table in pre‐planting and post‐harvest periods, while during the growing seasons, more than about 72% of the area requires drainage for salinity control. Based on the results, identifying drainage problems at basin scale is possible with cost‐efficient machine learning models with minimum time and data requirements and investment for detailed field surveys. Copyright © 2017 John Wiley & Sons, Ltd.
Water Deficit Irrigation and Nitrogen Response of Sudan Grass under Arid Land Drip Irrigation Conditions
Authors: Al‐Solaimani Samir G. , Alghabari Fahad , Ihsan Muhammad Zahid , Fahad Shah
Published: January 2017

The present study evaluated the interactive effect of water deficit irrigation (WDI) and nitrogen application on Sorghum sudanense growth, biomass accumulation, nitrogen content and water productivity for two consecutive seasons and three cuts. The WDI of 50, 30 and 10% depletion ratios (different application rate and frequency) along with four levels (0, 100, 200 and 300 kg ha−1) of nitrogen fertilizer were applied in three splits. The WDI of 10% depletion ratio recorded significantly higher (15–17%) fresh and dry biomass accumulation of both leaf and stem as compared with WDI of 50%. Nitrogen application improved all growth traits irrespective of the applied levels of WDI, season and cut number. The interaction of WDI of 30% depletion ratio and N200 outcompeted all other treatments for plant nitrogen and protein contents, as the resulting increment was 10–22% higher as compared to control. Of the different cut numbers, the first cutting ascribed the maximum value for plant protein contents and stated up to 32% improvement over second and third cuttings. By increasing the rate of nitrogen application, a significant increment in crop water productivity was also measured that attributed at least a threefold higher value for stem over leaf. In essence, WDI of 10% depletion ratio and nitrogen rate of 200 kg ha−1 were the optimum levels that improved Sudan grass growth, biomass and water use efficiency; moreover, the 30% depletion ratio favoured plant nitrogen content. By using a WDI approach, we can improve our forage yield with a limited amount of water by increasing irrigation frequency. Copyright © 2017 John Wiley & Sons, Ltd.
Lipocalin‐2 expression and serum levels as early predictors of type 2 diabetes mellitus in obese women
Authors: Rashad Nearmeen M. , El‐Shal Amal S. , Etewa Rasha L. , Wadea Fady M.
Published: January 2017

Obesity and diabetes are increasing in epidemic proportions globally. Lipocalin‐2 (LCN‐2) is an inflammatory adipocytokine and obesity‐related marker of low‐grade inflammation. We aimed to investigate, for first time, the possible role of LCN‐2 expression and serum levels in prediction of impaired glucose tolerance (IGT) and type 2 diabetes mellitus (T2DM) among obese Egyptian women. This study included 188 obese women and 180 controls. Obese women were subdivided into three subgroups according to their fasting blood glucose, normal glucose tolerance (NGT), IGT and T2DM. Circulating LCN‐2 expression levels were determined by real time polymerase chain reaction. Serum LCN‐2 concentrations were assessed by ELISA. Our findings revealed that LCN‐2 expression and serum levels were higher in obese women compared to lean controls. They were higher in IGT and T2DM obese cases than in NGT obese women. Receiver operating characteristic analyses revealed that LCN‐2 expression level was a useful biomarker discriminating IGT from NGT and T2DM from IGT obese women (AUC were 0.735 and 0.740, respectively). It was an independent predictor of IGT and T2DM among obese women. Serum LCN‐2 level was a useful biomarker discriminating IGT from NGT and T2DM from IGT obese women (AUC were 0.705 and 0.728, respectively). It was independent predictor of T2DM without predicting IGT among obese women. The power of combined LCN‐2 serum levels and expression in discriminating between IGT from NGT and T2DM from IGT obese women was high (AUC = 0.717 and 0.741, respectively). In conclusion, LCN‐2 expression and serum levels could discriminate IGT from NGT and T2DM from IGT obese women and early predicting T2DM among obese women. While, LCN‐2 expression level was the independent predictor of IGT in obese women. Combination of both LCN‐2 expression and serum levels improved their diagnostic value in early detection of IGT and T2DM among obese women. © 2017 IUBMB Life, 69(2):88–97, 2017
Update on phosphate and charged post‐translationally modified amino acid parameters in the GROMOS force field
Authors: Margreitter Christian , Reif Maria M. , Oostenbrink Chris
Published: January 2017

In this study, we propose newly derived parameters for phosphate ions in the context of the GROMOS force field parameter sets. The non‐bonded parameters used up to now lead to a hydration free energy, which renders the dihydrogen phosphate ion too hydrophobic when compared to experimentally derived values, making a reparametrization of the phosphate moiety necessary. Phosphate species are of great importance in biomolecular simulations not only because of their crucial role in the backbone of nucleic acids but also as they represent one of the most important types of post‐translational modifications to protein side‐chains and are an integral part in many lipids. Our re‐parametrization of the free dihydrogen phosphate (H
PO
) and three derivatives (methyl phosphate, dimethyl phosphate, and phenyl phosphate) leads, in conjunction with the previously updated charged side‐chains in the GROMOS parameter set 54A8, to new nucleic acid backbone parameters and a 54A8 version of the widely used GROMOS protein post‐translational modification parameter set. © 2017 Wiley Periodicals, Inc.
Understanding the role of structural integrity and differential expression of integrin profiling to identify potential therapeutic targets in breast cancer
Authors: Das Vishal , Kalyan Gazal , Hazra Saugata , Pal Mintu
Published: January 2017

Breast cancer is found to be the most prevalent neoplasm in women worldwide. Despite the function of physically tethering cells to the matrix, transmembrane protein integrins are crucially involved in diverse cellular functions such as cell differentiation, proliferation, invasion, migration, and metastasis. Dysregulation of integrins and their interactions with the cells and their microenvironment can trigger several signaling cues that determine the cell fate decision. In this review, we spotlight all pre‐existing integrin molecules, their structure, molecular interactions motifs, and function through several cross talks with kinase receptors. We also discuss the role of these integrins as potential prognostic and therapeutic targets and also in the regulation of breast cancer cells differentiation. Understanding of integrin structure and their motifs for ligand interactions in this context will enable the development of new therapeutic approaches to sensitize the tumors and their microenvironment to conventional therapy and overall suppress their metastatic phenotype.
Effective impregnation for the preparation of magnetic mesoporous carbon: application to dye adsorption
Authors: Saroyan Hayarpi S , Giannakoudakis Dimitrios A , Sarafidis Charalampos S , Lazaridis Nikolaos K , Deliyanni Eleni A
Published: January 2017

BACKGROUND

In this study, magnetic mesoporous activated carbons were synthesized either via co‐precipitation of iron salts onto activated carbon or via impregnation of activated carbon with magnetic nanoparticles by sonication. The resulting impregnated carbons were examined as adsorbents for the removal of Reactive Black 5 (RB5) from aqueous solutions.

RESULTS

The magnetic nanocomposites were characterized by various techniques (nitrogen adsorption, Fourier transform infrared spectroscopy, X‐ray diffraction, vibrating sample magnetometry, and scanning electron microscope measurements). The results of characterization analyses revealed that co‐precipitation was unsuccessful for the preparation of magnetic carbon while sonication led to a super‐paramagnetic activated carbon. Adsorption studies revealed that although magnetic carbon presented a decreased adsorption capacity compared with raw carbon, it was an acceptable dye adsorbent. High pH and high ionic strength values favored dye adsorption, while the data of adsorption isotherms and kinetics were better fitted by the Freundlich isotherm model and the pseudo‐second‐order kinetic model, respectively. Regeneration of dye‐loaded activated carbons by thermal re‐activation and re‐use of regenerated samples were also investigated.

CONCLUSION

Mesoporous magnetic activated carbon, with a saturation magnetization of 18 emu g−1, was successfully synthesized by sonication of activated carbon and magnetite nanoparticles. The magnetic carbon was found to be an adequate dye adsorbent with a maximum adsorption capacity of 445.294 mg g−1. © 2017 Society of Chemical Industry
Morphology and force probing of primary murine liver sinusoidal endothelial cells
Authors: Zapotoczny B. , Owczarczyk K. , Szafranska K. , Kus E. , Chlopicki S. , Szymonski M.
Published: January 2017

Liver sinusoidal endothelial cells (LSECs) represent unique type of endothelial cells featured by their characteristic morphology, ie, lack of a basement membrane and presence of fenestrations—transmembrane pores acting as a dynamic filter between the vascular space and the liver parenchyma. Delicate structure of LSECs membrane combined with a submicron size of fenestrations hinders their visualization in live cells.

In this work, we apply atomic force microscopy contact mode to characterize fenestrations in LSECs. We reveal the structure of fenestrations in live LSECs. Moreover, we show that the high‐resolution imaging of fenestrations is possible for the glutaraldehyde‐fixed LSECs. Finally, thorough information about the morphology of LSECs including great contrast in visualization of sieve plates and fenestrations is provided using Force Modulation mode. We show also the ability to precisely localize the cell nuclei in fixed LSECs. It can be helpful for more precise description of nanomechanical properties of cell nuclei using atomic force microscopy.

Presented methodology combining high‐quality imaging of fixed cells with an additional nanomechanical information of both live and fixed LSECs provides a unique approach to study LSECs morphology and nanomechanics that could foster understanding of the role of LSECs in maintaining liver homeostasis.
Large‐scale teleconnection patterns and synoptic climatology of major snow‐avalanche winters in the Presidential Range (New Hampshire, USA)
Authors: Martin Jean‐Philippe , Germain Daniel
Published: January 2017

The relationships between the synoptic climatology, large‐scale teleconnections and the regional avalanche activity index (RAAI) inferred from tree‐rings were evaluated for the Presidential Range in the White Mountains (New Hampshire, USA). During the period 1936–2012, 18 years of regional avalanche activity were compared with the winter‐scale prevailing joint temperature/climatic modes (cold/wet (CW), cold/dry (CD), warm/wet (WW) and warm/dry (WW)), the North Atlantic Oscillation (NAO), the El Niño‐Southern Oscillation (ENSO), the 500‐mbar composite anomaly maps and the ratio of snow from different storm tracks. The total winter snowfall and the NAO negatively correlate with the RAAI. There is also a significant difference in avalanche activity between winters with a NAO under or above −3. Winters of regional avalanche activity were present in the four climatic modes, albeit the ratio of avalanche/non‐avalanche years is superior for CW winters compared to the three other modes, as well as for wet winters compared to dry winters. CW, CD and WW winters exhibit a negative NAO anomaly, which is eastbound for the wet years. Cold winters (CW, CD) receive more snow from the Great Lakes, whereas coastal depressions are more important during wet winters (CW, WW). The NAO is an adequate predictor of snowfall, but does not provide information about the storm tracks. On the contrary, the ENSO is poorly correlated with snowfall, but its relationship is significant with the ratio of snow produced by coastal depressions (positive relationship) and Great Lakes storms (negative relationship). These are the first results quantifying the atmospheric circulation – synoptic meteorology – snow avalanche relationships in Northeastern North America.
Effects of active feedback gait retraining to produce a medial weight transfer at the foot in subjects with symptomatic medial knee osteoarthritis
Authors: Erhart‐Hledik Jennifer C. , Asay Jessica L. , Clancy Caitlin , Chu Constance R. , Andriacchi Thomas P.
Published: January 2017

This study aimed to determine if active feedback gait retraining to produce a medial weight transfer at the foot significantly reduces the knee adduction moment in subjects with medial compartment knee osteoarthritis. Secondarily, changes in peak knee flexion moment, frontal plane knee and ankle kinematics, and center of pressure were investigated. Ten individuals with medial compartment knee osteoarthritis (9 males; age: 65.3 ± 9.8 years; BMI: 27.8 ± 3.0 kg/m2) were tested at self‐selected normal and fast speeds in two conditions: Intervention, with an active feedback device attached to the shoe of their more affected leg, and control, with the device de‐activated. Kinematics and kinetics were assessed using a motion capture system and force plate. The first peak, second peak, and impulse of the knee adduction moment were significantly reduced by 6.0%, 13.9%, and 9.2%, respectively, at normal speed, with reductions of 10.7% and 8.6% in first peak and impulse at fast speed, respectively, with the active feedback system, with no significant effect on the peak knee flexion moment. Significant reductions in peak varus knee angle and medialized center of pressure in the first half of stance were observed, with reductions in peak varus knee angle associated with reductions in the knee adduction moment. This study demonstrated that active feedback to produce a medial weight‐bearing shift at the foot reduces the peaks and impulse of the knee adduction moment in patients with medial compartment knee osteoarthritis. Future research should determine the long‐term effect of the active feedback intervention on joint loading, pain, and function. © 2017 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 35:2251–2259, 2017.