bluuebunny/crossref_metadata_2025 huggingface dataset:
Synthesis and Optoelectronic Properties of Hexa‐peri‐hexabenzoborazinocoronene
Authors: Dosso Jacopo , Tasseroul Jonathan , Fasano Francesco , Marinelli Davide , Biot Nicolas , Fermi Andrea , Bonifazi Davide
Published: March 2017

The first rational synthesis of a BN‐doped coronene derivative in which the central benzene ring has been replaced by a borazine core is described. This includes six C−C ring‐closure steps that, through intramolecular Friedel–Crafts‐type reactions, allow the stepwise planarization of the hexaarylborazine precursor. UV/Vis absorption, emission, and electrochemical investigations show that the introduction of the central BN core induces a dramatic widening of the HOMO–LUMO gap and an enhancement of the blue‐shifted emissive properties with respect to its all‐carbon congener.
Photochemical Generation of Strained Cycloalkynes from Methylenecyclopropanes
Authors: Maurer Daniel P. , Fan Rui , Thamattoor Dasan M.
Published: March 2017

The hydrocarbons 1‐cyclopentylidene‐1a,9b‐dihydro‐1H‐cyclopropa[l]phenanthrene and 1‐cyclobutylidene‐1a,9b‐dihydro‐1H‐cyclopropa[l]phenanthrene undergo photolysis in solution at ambient temperature to produce cyclohexyne and cyclopentyne, respectively. These strained cycloalkynes, formed via the putative cycloalkylidenecarbenes, were intercepted as Diels–Alder adducts. Calculations at the CCSD(T)/cc‐pVTZ//B3LYP/6‐31+G* level of theory show that singlet cyclopentylidenecarbene has to overcome a barrier of 9.1 kcal mol−1 to rearrange into cyclohexyne (with ΔE for ring expansion=−15.1 kcal mol−1). By contrast, cyclobutylidenecarbene only needs to surmount a barrier of 1.6 kcal mol−1 to rearrange into cyclopentyne (with ΔE for ring expansion=−6.2 kcal mol−1).
Entrapment of DyP‐type peroxidase fromPseudomonas fluorescensPf‐5 into Ca‐alginate magnetic beads
Authors: Wasak Agata , Drozd Radosław , Struk Łukasz , Grygorcewicz Bartłomiej
Published: March 2017

The aim of this study was to investigate the optimal conditions for the immobilization and stabilization of DyP1B dye decolorizing peroxidases type B (DyP1B) fromPseudomonas fluorescensPf‐5 immobilized in Ca‐alginate ferromagnetic beads. The immobilized DyP1B was used in the degradation of the Reactive Blue 5 (RB5) synthetic dye. The enzyme was successfully entrapped in a Ca‐alginate matrix and showed an encapsulation efficiency of 94%. The concentration of DyP1B (0.8 mg mL−1), 2% of alginate and magnetite (10.0 mg mL−1) was optimal for immobilization. The immobilized DyP1B showed optimum activity at pH 7.0 and 40 °C compared with pH 5.5 and 30 °C for free peroxidase. Reusability studies showed that after five cycles, the immobilized DyP1B system retained more than 58% of its initial activity. The immobilized DyP1B was able to decolorize RB5 at concentrations of 0.1, 0.05, and 0.01% (w v−1) with efficiency rates of about 20, 29, and 45%, respectively. The immobilization of DyP1B in alginate beads with the addition of Fe3O4increased its catalytic and applicative potential.
Exposure to electromagnetic fields from smart utility meters in GB; part I) laboratory measurements
Authors: Peyman Azadeh , Addison Darren , Mee Terry , Goiceanu Cristian , Maslanyj Myron , Mann Simon
Published: March 2017

Laboratory measurements of electric fields have been carried out around examples of smart meter devices used in Great Britain. The aim was to quantify exposure of people to radiofrequency signals emitted from smart meter devices operating at 2.4 GHz, and then to compare this with international (ICNIRP) health‐related guidelines and with exposures from other telecommunication sources such as mobile phones and Wi‐Fi devices. The angular distribution of the electric fields from a sample of 39 smart meter devices was measured in a controlled laboratory environment. The angular direction where the power density was greatest was identified and the equivalent isotropically radiated power was determined in the same direction. Finally, measurements were carried out as a function of distance at the angles where maximum field strengths were recorded around each device. The maximum equivalent power density measured during transmission around smart meter devices at 0.5 m and beyond was 15 mWm−2, with an estimation of maximum duty factor of only 1%. One outlier device had a maximum power density of 91 mWm−2. All power density measurements reported in this study were well below the 10 W m−2 ICNIRP reference level for the general public. Bioelectromagnetics. 2017;38:280–294. © 2017 Crown copyright. Bioelectromagnetics Published by Wiley Periodicals LLC on behalf of Bioelectromagnetics Society. This article is published with the permission of the Controller of HMSO and the Queen's Printer for Scotland.
A tale of TALE, PREP1, PBX1, and MEIS1: Interconnections and competition in cancer
Authors: Blasi Francesco , Bruckmann Chiara , Penkov Dmitry , Dardaei Leila
Published: March 2017

We report the latest structural information on PREP1 tumor suppressor, the specific “oncogene” and “tumor suppressive” signatures of MEIS1 and PREP1, the molecular rules regulating PREP1 and MEIS1 binding to DNA, and how these can change depending on the interaction with PBX1, cell‐type, neoplastic transformation, and intracellular concentration. As both PREP1 and MEIS1 interact with PBX1 they functionally compete with each other. PREP1, PBX1, and MEIS1 TALE‐class homeodomain transcription factors act in an interdependent and integrated way in experimental tumorigenesis. We also pool together the plethora of data available in human cancer databanks and connect them with the available molecular information. The emerging picture suggests that a similarly basic approach might be used to better dissect and define other oncogenes and suppressors and better understand human cancer.
Modeling multidimensional and multispecies biofilms in porous media
Authors: Tang Youneng , Liu Haihu
Published: March 2017

Modeling multidimensional and multispecies biofilm in porous media at the pore scale is challenging due to the need to simultaneously track the microbial community in the biofilms and the interfaces between the biofilms and the fluid. Therefore, researchers usually assume that the model has only one dimension in space or has only one microbial species. This work uses bioremediation of U(VI)‐contaminated groundwater as the context to develop a two‐dimensional and multispecies biofilm model. The model simulates the transverse mixing zone in which U(VI) is mixed with propionate, a nutrient externally supplied to stimulate the growth of microorganisms. The model considers multiple interactions among fluid flow, transport and reaction of chemical species, and growth of biofilm. The biofilm consists of two types of active biomass (syntrophs and dissimilatory metal reducing bacteria [DMBR]) and inert biomass. The two types of active biomass collaboratively remove U(VI). The model outputs biomass distribution, chemical species concentrations, and fluid flow at the pore scale to fundamentally study the multiple interactions. The model also outputs the contaminant removal rate that can be potentially used for up‐scaling studies. The simulated results are generally consistent with experimental observations from other studies in trend. The trend can be explained by the multiple interactions based on thermodynamics and microbial kinetics. Biotechnol. Bioeng. 2017;114: 1679–1687. © 2017 Wiley Periodicals, Inc.
Systems analysis of dynamic transcription factor activity identifies targets for treatment in Olaparib resistant cancer cells
Authors: Decker Joseph T. , Hobson Eric C. , Zhang Yining , Shin Seungjin , Thomas Alexandra L. , Jeruss Jacqueline S. , Arnold Kelly B. , Shea Lonnie D.
Published: March 2017

The development of resistance to targeted therapeutics is a challenging issue for the treatment of cancer. Cancers that have mutations in BRCA, a DNA repair protein, have been treated with poly(ADP‐ribose) polymerase (PARP) inhibitors, which target a second DNA repair mechanism with the aim of inducing synthetic lethality. While these inhibitors have shown promise clinically, the development of resistance can limit their effectiveness as a therapy. This study investigated mechanisms of resistance in BRCA‐mutated cancer cells (HCC1937) to Olaparib (AZD2281) using TRACER, a technique for measuring dynamics of transcription factor (TF) activity in living cells. TF activity was monitored in the parental HCC1937 cell line and two distinct resistant cell lines, one with restored wild‐type BRCA1 and one with acquired resistance independent of BRCA1 for 48 h during treatment with Olaparib. Partial least squares discriminant analysis (PLSDA) was used to categorize the three cell types based on TF activity, and network analysis was used to investigate the mechanism of early response to Olaparib in the study cells. NOTCH signaling was identified as a common pathway linked to resistance in both Olaparib‐resistant cell types. Western blotting confirmed upregulation of NOTCH protein, and sensitivity to Olaparib was restored through co‐treatment with a gamma secretase inhibitor. The identification of NOTCH signaling as a common pathway contributing to PARP inhibitor resistance by TRACER indicates the efficacy of transcription factor dynamics in identifying targets for intervention in treatment‐resistant cancer and provides a new method for determining effective strategies for directed chemotherapy. Biotechnol. Bioeng. 2017;114: 2085–2095. © 2017 Wiley Periodicals, Inc.
Modeling hydraulic transport and anaerobic uptake by PAOs and GAOs during wastewater feeding in EBPR granular sludge reactors
Authors: Weissbrodt David G. , Holliger Christof , Morgenroth Eberhard
Published: March 2017

New‐generation bioprocesses using granular sludge aim for a high‐rate removal of nutrients from wastewater with low footprint. Achieving enhanced biological phosphorus removal (EBPR) relies on the design of sludge beds and wastewater feeding conditions to optimally load the biomass and to select for polyphosphate‐ (PAOs) over glycogen‐accumulating organisms (GAOs) and over other heterotrophs. A hydraulic–metabolic mathematical model was developed to elucidate the impact of hydraulic transport patterns and environmental conditions on the PAO/GAO competition during up‐flow feeding through an EBPR granular sludge bed. Tracer experiments highlighted plug‐flow regimes with dispersion under both rapid (9 m h−1, Rebed = 1.6, Pez = 7.2, Pet = 4.6) and slow (0.9 m h−1, Rebed = 0.2, Pez = 21.3, Pet = 3.4) feeding. Non‐turbulent regimes (Rebed << 103) promote a safe implementation of simultaneous fill/draw. Feeding time, pH, and temperature significantly impacted bacterial competition for carbon uptake under anaerobic slow feeding. Feeding duration should be designed to avoid full depletion of intracellular storage polymers within static granules. PAOs bear twice longer feeding than GAOs by using both polyphosphate and glycogen hydrolysis to sustain anaerobic C‐uptake. Alkaline conditions (pH 7.25–8.0) by, e.g., dosing lime in the feed select for PAOs independently of temperature (10−30°C). A twice higher bed is required for full anaerobic conversions at 10 rather than 20°C. Biosystem responses for anaerobic C‐uptake can be anticipated using the model toward designing robust anaerobic selectors to manage the microbial resource in EBPR granular sludge. Biotechnol. Bioeng. 2017;114: 1688–1702. © 2017 Wiley Periodicals, Inc.
Effect of day of the week on short- and long-term mortality after emergency general surgery
Authors: Gillies M A , Lone N I , Pearse R M , Haddow C , Smyth L , Parks R W , Walsh T S , Harrison E M
Published: March 2017

Background

The effect of day of the week on outcome after surgery is the subject of debate. The aim was to determine whether day of the week of emergency general surgery alters short- and long-term mortality.

Methods

This was an observational study of all patients undergoing emergency general surgery in Scotland between 1 January 2005 and 31 December 2007, followed to 2012. Multilevel logistic and Cox proportional hazards regression were used to assess the effect of day of the week of surgery on outcome after adjustment for case mix and risk factors. The primary outcome was perioperative mortality; the secondary outcome was overall survival.

Results

A total of 50 844 patients were identified, of whom 31 499 had an emergency procedure on Monday to Thursday and 19 345 on Friday to Sunday. Patients undergoing surgery at the weekend were younger (mean 45·9 versus 47·5 years;P < 0·001) and had fewer co-morbidities, but underwent riskier and/or more complex procedures (P < 0·001). Patients who had surgery at the weekend were more likely to have been operated on sooner than those who had weekday surgery (mean time from admission to operation 1·2 versus 1·6 days; P < 0·001). No difference in perioperative mortality (odds ratio 1·00, 95 per cent c.i. 0·89 to 1·13; P = 0·989) or overall survival (hazard ratio 1·01, 0·97 to 1·06; P = 0·583) was observed when surgery was performed at the weekend. There was no difference in overall survival after surgery undertaken on any particular day compared with Wednesday; a borderline reduction in perioperative mortality was seen on Tuesday.

Conclusion

There was no difference in short- or long-term mortality following emergency general surgery at the weekend, compared with mid-week.
Six New Acylphloroglucinols from Dryopteris championii
Authors: Chen Neng‐Hua , Qian Yi‐Rui , Li Wen , Zhang Yu‐Bo , Zhou Yi‐Duo , Li Guo‐Qiang , Li Yao‐Lan , Wang Guo‐Cai
Published: March 2017

Six new acylphloroglucinols (1 – 6) were isolated from Dryopteris championii. Their structures were established on the basis of extensive analysis of spectroscopic data and comparison with reported data. The antibacterial activities of the isolates were evaluated against Staphylococcus aureus, Escherichia coli, Bacillus subtilis, and Dickeya zeae.
Sarcophytrols G – L, Novel Minor Metabolic Components from South China Sea Soft Coral Sarcophyton trocheliophorum Marenzeller
Authors: Liang Lin‐Fu , Chen Wen‐Ting , Mollo Ernesto , Yao Li‐Gong , Wang He‐Yao , Xiao Wei , Guo Yue‐Wei
Published: March 2017

Minor metabolic components, six new cembranoids sarcophytrols G – L (1 – 6) along with two known related analogues 7 and 8, were isolated from the South China Sea soft coral Sarcophyton trocheliophorum. Their structures were elucidated by extensive spectroscopic analyses (1D‐, 2D‐NMR, and ESI‐MS) as well as comparison with literature data. As part of our ongoing research project for discovering bioactive substances from Chinese marine invertebrates, compounds 1 – 8 were tested for their inhibitory activity against protein tyrosine phosphatase 1B (PTP1B), a key target for the treatment of Type‐II diabetes and obesity. However, none of them exhibited potent PTP1B inhibitory activities.
Utilization and outcomes of transcatheter aortic valve replacement in the United States shortly after device approval
Authors: Young Michael N. , Elmariah Sammy , Kennedy Kevin F. , Inglessis Ignacio , Yeh Robert W.
Published: March 2017

Objective

The objective of this study was to assess the national uptake of TAVR, associated in‐hospital outcomes, and the effect of procedural experience on outcomes in the first two years following device approval.

Background

Transcatheter aortic valve replacement (TAVR) is a newly established therapy for high‐risk patients with severe aortic stenosis. Evaluating the manner in which TAVR has disseminated into real‐world practice is essential for understanding its impact on population health.

Methods and Results

We identified patients undergoing TAVR from the National Inpatient Sample from January 2012 through December 2013. During this period, an estimated 21,185 cases were performed in the United States. Mean age was 81.1 years, 50.8% were male, 86.5% were Caucasian, and 89.6% were Medicare patients. The number of TAVRs performed and of hospitals performing the procedure nationally grew linearly throughout the study period. The most frequent complications included bleeding (26.9%), respiratory failure (19.3%), and renal/metabolic issues (17.2%). Median hospital length of stay was 6 days (IQR 4‐10). In‐hospital mortality was estimated to be 4.9%. A majority of cases were performed in large (80.8%) and in urban teaching (87%) hospitals. In the first year post‐market approval, prior institutional experience with TAVR was associated with significantly reduced risk‐adjusted, in‐hospital mortality (OR 0.82 per 25 additional TAVRs performed, CI 0.70‐0.951, P = 0.009).

Conclusions

Following device approval, the number of TAVRs and hospitals performing TAVR grew dramatically. Procedural complications were frequent and in‐hospital mortality was approximately 4.9%. Finally, increased procedural experience was strongly associated with a reduction in inpatient mortality. © 2017 Wiley Periodicals, Inc.
Myopericarditis in a patient with hepatitis C and cryoglobulinemic renal disease
Authors: Ali Mohamoud A. , Kayani Waqas Z. , Linzie Bradley M. , Punjabi Gopal V. , Wetmore James B.
Published: March 2017

Key Clinical Message

Although cryoglobulinemia is a well‐appreciated complication of hepatitis C (HC), myopericarditis with resulting pericardial effusion is extremely rare, especially in the absence of a liver transplant. In patients with HC, pericardial effusion with impending tamponade can be a florid and potentially life‐threatening manifestation of multiorgan cryoglobulinemic disease.
Vapor Phase Hydrogenolysis of Furanics Utilizing Reduced Cobalt Mixed Metal Oxide Catalysts
Authors: Sulmonetti Taylor P. , Hu Bo , Ifkovits Zachary , Lee Sungsik , Agrawal Pradeep K. , Jones Christopher W.
Published: March 2017

Vapor phase hydrogenolysis of both furfuryl alcohol and furfural are investigated over reduced Co based mixed metal oxides derived from the calcination of a layered double hydroxide precursor. Although a reduced cobalt‐aluminum oxide sample displays promising selectivity towards 2‐methylfuran (2‐MF) production, the addition of an Fe dopant into the oxide matrix significantly enhances the activity and selectivity per gram of catalyst. Approximately 82 % 2‐MF yield is achieved at high conversion if furfuryl alcohol is fed into the reactor at 180 °C over the reduced 3Co‐0.25Fe‐0.75Al catalyst. Based on structural characterization studies including temperature‐programmed reduction (TPR), X‐ray photoelectron spectroscopy (XPS), and in situ X‐ray absorption spectroscopy (XAS) it is suggested that Fe facilitates the reduction of Co, allowing for formation of more metallic species. Overall, this study demonstrates that non‐precious metal catalysts offer promise for the selective conversion of a key biomass oxygenate to a proposed fuel additive.
Relationship between Acid–Base Properties and the Activity of ZrO2‐Based Catalysts for the Cannizzaro Reaction of Pyruvaldehyde to Lactic Acid
Authors: Albuquerque Elise M. , Borges Luiz E. P. , Fraga Marco A. , Sievers Carsten
Published: March 2017

The Cannizzaro reaction of pyruvaldehyde to lactic acid is investigated in a flow reactor with ZrO2 catalysts with different structures and acid–base properties. The results show that a difference in the crystalline structures of two ZrO2 polymorphs strongly affects the conversion of pyruvaldehyde. The monoclinic phase of zirconia is the most active for this reaction. A good correlation is observed between the reaction rate and the concentration of Lewis acid sites of sufficient strength, which shows that these sites play a major role in the reaction. A reaction mechanism is proposed involving coordinatively unsaturated Zr4+ cations as sites for activating pyruvaldehyde molecules, whereas Zr4+−O2− pairs generate terminal OH groups through water dissociation.
Platinum‐Catalyzed Multicomponent Alcoholysis/Hydrosilylation and Bis‐hydrosilylation of Alkynes with Dihydrosilanes
Authors: Xu Jian‐Xing , Chen Mu‐Yi , Zheng Zhan‐Jiang , Cao Jian , Xu Zheng , Cui Yu‐Ming , Xu Li‐Wen
Published: March 2017

A new method for the hydrosilylation of alkynes controlled by a platinum catalyst with a monophosphine ligand (called TBSO‐MOP) was explored. The platinum‐catalyzed multicomponent and sequential silylation reaction involving alkynes, alcohols, and dihydrosilanes resulted in the highly stereoselective and high‐yielding construction of functional (E)‐vinylsilyl ethers. Moreover, the one‐pot bis‐hydrosilylation of terminal alkynes with dihydrosilanes was also achieved with the same platinum catalyst system.
Asymmetric Autoamplification in the Oxidative Kinetic Resolution of Secondary Benzylic Alcohols Catalyzed by Manganese Complexes
Authors: Talsi Evgenii P. , Samsonenko Denis G. , Bryliakov Konstantin P.
Published: March 2017

Herein, chiral Mn–aminopyridine complexes have been shown to catalyze the oxidation of alkylarenes to enantiomerically enriched 1‐arylalkanols with hydrogen peroxide. The observed enantiomeric excess values result from the direct enantioselective benzylic C−H hydroxylation, accompanied by stereoconvergent oxidative kinetic resolution of the resulting alcohol. Testing several (S,S)‐bipyrrolidine derived Mn complexes has revealed a novel catalyst (6) that exhibits the best kinetic resolution in the series (krel up to 8.8), along with sufficient reactivity and efficiency (>1000 catalytic turnovers). The mechanistic study of the Mn‐mediated alcohol oxidation witnesses electrophilic active species (ρ=−1.2), with rate‐limiting H abstraction (kH/kD=2.2), followed by oxygen rebound and dehydration of the resulting gem‐diol to form the ketone. Intriguingly, while for the resolution of the relatively bulky 1,2‐diphenylethanol, krel is virtually constant throughout the reaction, for less bulky alcohols, krel increases with increasing conversion, in line with the rising optical purity of the 1‐arylalkanol. The latter participates in the oxidation as an auxiliary ligand, assisting the chiral recognition. This effect is related to the previously described asymmetric autocatalysis and asymmetric autoinduction, but is not identical with either of those, with the differences being discussed. To unambiguously identify this effect, the term asymmetric autoamplification (chiral autoamplification) is proposed.
Analysis of the Potential for Improvement of Chemical‐Energy Transformation Processes
Authors: Adametz Patrick , Baumgärtner Andrea , Kohler Tobias , Obermeier Jonas , Siebert Daniel , Müller Karsten
Published: March 2017

Much research aims to improve the efficiency of energy processes. However, it is often not clear where the biggest potential for improvement lies. Crucial for a namable improvement is a realistic chance for advancing the respective element as well as a significant influence of the respective element on the overall performance. A study on the potential for improving the efficiency of five exemplary chemical‐energy systems is presented. It was found that replacing working substances by alternatives with better enthalpies of reactions or solubility behavior carries huge potential for improving energy processes. However, in most cases there is little potential, for example, in lower heat capacity, even though heat capacity highly influences the efficiency of the processes.
Influence of TiO2‐Layer Thickness of Spray‐Coated Glass Beads on Their Photocatalytic Performance
Authors: Holze Susann , Krüger Benjamin , Hoffmann Torsten , Bück Andreas , Schwidder Michael
Published: March 2017

TiO2 is a suitable catalyst for potential photocatalytic processes, e.g., in wastewater treatment. For a technical realization of such processes, the application of immobilized TiO2 in a continuous process would be desirable. However, since UV radiation has a limited penetration depth into a packed bed of pure TiO2, supporting it on UV‐transparent glass beads offers the possibility to implement continuous photocatalytic processes in a fixed‐bed reactor. Considering this fact, glass beads were coated with TiO2 powder in a fluidized‐bed reactor. The coated glass beads with varying TiO2 layer thickness were tested in the photocatalytic degradation of methylene blue, and the influence of an addition of methyl cellulose during the coating process on the photocatalytic performance was investigated.
Solubility Studies of Sodium Azide in Liquid Ammonia by In Situ Ultrasonic Velocity Measurement
Authors: Baser Hasan , Schwieger Wilhelm , Freitag Detlef , Steigerwald Thomas G. , Schluecker Eberhard
Published: March 2017

Ultrasonic velocity measurement data has been established as a simple and convenient tool to determine different thermodynamic properties of liquids and solutions. Such measurements were carried out in situ to determine the solubility of NaN3 in liquid ammonia within a defined temperature range. Different mixtures of NaN3 in ammonia were prepared and the ultrasonic velocities of these mixtures were measured within this temperature range in order to compile calibration curves. Further, these calibration curves were used to calculate the solubility in a saturated solution.
Ultrafine TiO2 Nanoparticles Confined in N‐Doped Porous Carbon Networks as Anodes of High‐Performance Sodium‐Ion Batteries
Authors: Zhao Xuebo , Yan Chunliu , Gu Xin , Li Liangjun , Dai Pengcheng , Li Dawei , Zhang Hongyu
Published: March 2017

TiO2‐based nanocomposites with rationally designed size, structure, and composition are highly desirable for Na‐ion storage. In this work, various TiO2/N‐doped porous carbon nanocomposites (TiO2/NC) have been fabricated by directly carbonizing NH2‐MIL‐125(Ti) at different temperatures. These TiO2/NC nanocomposites exhibit unique structure features, such as ultrafine TiO2 nanoparticles, micro‐mesoporous structure, and N‐doped carbon coating, which can shorten the Na‐ion diffusion distance, enhance the electronic conductivity, and prevent nano‐sized TiO2 from aggregation. When applied as sodium‐ion battery anodes, TiO2/NC‐600 exhibits the best sodium storage properties among the TiO2/NC nanocomposites produced at different carbonization temperatures. Correlations between electrochemical properties and size/structure/composition of the TiO2/NC nanocomposites are disclosed. TiO2/NC‐600 delivers a high reversible capacity of 190 mA h g−1 for up to 500 cycles at 1 C (1 C=335 mA g−1), an ultrahigh capacity of 76 mA h g−1 at a high rate of 20 C, and an excellent long‐term cycling stability with a capacity of 159 mA h g−1 retained after 2500 cycles at 5 C. The outstanding sodium storage performance of TiO2/NC‐600 is attributed to an appropriate crystalline structure, particle size, and high nitrogen‐doping content.
Solvent‐Controlled Phase Transition of a CoII‐Organic Framework: From Achiral to Chiral and Two to Three Dimensions
Authors: Wang Xing‐Po , Chen Wen‐Miao , Qi Hao , Li Xiao‐Yi , Rajnák Cyril , Feng Zhen‐Yu , Kurmoo Mohamedally , Boča Roman , Jia Chun‐Jiang , Tung Chen‐Ho , Sun Di
Published: March 2017

An unprecedented reversible dynamic transformation is reported in a metal‐organic framework involving bond formation, which is accompanied by two important structural changes; achiral to chiral and two‐ to three‐dimensions. Using two bent organic ligands (diimpym=4,6‐di(1H‐imidazol‐1‐yl)pyrimidine; H2npta=5‐nitroisophthalic acid) and CoII(NO3)2⋅6 H2O the coordination polymer Co(diimpym)(npta)⋅CH3OH, (1⋅CH3OH), was obtained solvothermally. Its structure consists of knitted pairs of square layers (44‐sql net) of five‐coordinated Co and disordered methanol, and it crystallized in the achiral Pbca space group at room temperature. It undergoes a single crystal to single crystal (SC‐SC) transformation to a 3D interpenetrated framework (α‐polonium‐type net, pcu) of six‐coordinated Co and ordered methanol in the chiral P212121 space group below 220 K. Most unusual is the dynamic temperature‐dependent shortening of a Co⋅⋅⋅O connection from a non‐bonded 2.640 Å (298 K) to a bonded 2.347 Å distance (100 K) transforming the square pyramidal cobalt polyhedron to a distorted octahedron. The desolvated crystals (1) obtained at 480 K retain the full crystallinity and crystallize in the achiral Pbca space group between 100 and 298 K but the dynamic shortening of the Co⋅⋅⋅O distance connecting the layers into the 3D pcu framework structure is observed. Following post‐synthetic insertion of ethanol (1⋅CH3CH2OH) it does not exhibit the transformation and retains the knitted 2D achiral Pbca structure for all temperatures (100–298 K) and the ethanol is always disordered. The structural analyses thus conclude that the ordering of the methanol induces the chirality while the available space controls the dynamic motion of the knitted 2D networks into the 3D interpenetrated framework. Consequently, 1 selectively adsorbs CO2 to N2 and exhibits Type‐III isotherms indicating dynamic motion of the 2D networks to accommodate the CO2 at 273 and 298 K in contrast to the rigidity of the 3D framework at 77 K preventing N2 from penetrating the solid. The magnetic properties are also reported.
Recent Progresses in Titanosilicates
Authors: Xu Hao , Wu Peng
Published: March 2017

Titanosilicates, with tetrahedrally coordinated Ti4+ ions in highly crystalline zeolite frameworks, are a class of unique heterogeneous catalysts useful for the liquid‐phase selective oxidation reactions. The great success of green Ti‐zeolites/H2O2 reaction system has aroused considerable scientific and industrial interests. The catalytic properties of titanosilicates relay on zeolite topologies, crystal morphology, the content and micro‐environment of tetrahedral Ti4+ ions. The ever‐growing needs for the oxidation catalysts in processing bulky molecules in petrochemical and fine chemical industries have set off a new tide of developing novel titanosilicates with significantly improved catalytic performance than traditional ones. This mini review summarizes recent progresses in developing the titanosilicates with novel topology, morphology as well as chemically modified micro‐environment.
Site of Metabolism Prediction Based on ab initio Derived Atom Representations
Authors: Finkelmann Arndt R. , Göller Andreas H. , Schneider Gisbert
Published: March 2017

Machine learning models for site of metabolism (SoM) prediction offer the ability to identify metabolic soft spots in low‐molecular‐weight drug molecules at low computational cost and enable data‐based reactivity prediction. SoM prediction is an atom classification problem. Successful construction of machine learning models requires atom representations that capture the reactivity‐determining features of a potential reaction site. We have developed a descriptor scheme that characterizes an atom's steric and electronic environment and its relative location in the molecular structure. The partial charge distributions were obtained from fast quantum mechanical calculations. We successfully trained machine learning classifiers on curated cytochrome P450 metabolism data. The models based on the new atom descriptors showed sustained accuracy for retrospective analyses of metabolism optimization campaigns and lead optimization projects from Bayer Pharmaceuticals. The results obtained demonstrate the practicality of quantum‐chemistry‐supported machine learning models for hit‐to‐lead optimization.
Adjuvant radiation therapy, androgen deprivation, and docetaxel for high‐risk prostate cancer postprostatectomy: Results of NRG Oncology/RTOG study 0621
Authors: Hurwitz Mark D. , Harris Jonathan , Sartor Oliver , Xiao Ying , Shayegan Bobby , Sperduto Paul W. , Badiozamani Kasra R. , Lawton Colleen A. F. , Horwitz Eric M. , Michalski Jeff M. , Roof Kevin , Beyer David C. , Zhang Qiang , Sandler Howard M.
Published: March 2017

BACKGROUND

Phase 3 trials have demonstrated a benefit from adjuvant radiation therapy (ART) for men who have adverse factors at radical prostatectomy (RP). However, some patients have a high risk of progression despite ART. The role of systemic therapy with ART in this high‐risk group remains to be defined.

METHODS

Patients who had either a post‐RP prostate‐specific antigen (PSA) nadir > 0.2 ng/mL and a Gleason score ≥7 or a PSA nadir ≤0.2 ng/mL, a Gleason score ≥8, and a pathologic tumor (pT) classification ≥ pT3 received 6 months of androgen‐deprivation therapy (ADT) plus radiotherapy and 6 cycles of docetaxel. The primary objective was to assess whether the addition of ADT and docetaxel to ART resulted in a freedom from progression (FFP) rate ≥ 70% compared with an expected rate of 50%. Multivariate logistic and Cox regression analyses were used to model associations between factors and outcomes.

RESULTS

In total, 74 patients were enrolled. The median follow‐up was 4.4 years. The pathologic tumor classification was pT2 in 4% of patients, pT3 in 95%, and pT4 in 1%. The Gleason score was 7 in 18% of patients and ≥8 in 82%. Post‐RP PSA levels were ≤0.2 ng/mL in 53% of patients and >0.2 ng/mL in 47%. The 3‐year FFP rate was 73% (95% confidence interval, 61%‐83%), and the 3‐year cumulative incidence of biochemical, distant, and local failure was 26%, 7%, and 0%, respectively. In multivariate models, postprostatectomy PSA nadir was associated with 3‐year FFP, Gleason score, and PSA with biochemical failure. Grade 3 and 4 neutropenia was common; however, only 3 episodes of febrile neutropenia occurred. Late toxicities were not impacted by the addition of systemic therapy.

CONCLUSIONS

Combined ADT, docetaxel, and ART for men with high‐risk prostate cancer after prostatectomy exceeded the prespecified study endpoint of 70% 3‐year FFP. Phase 3 trials assessing combined local and systemic therapies for these high‐risk patients are warranted. Cancer 2017;123:2489–96. © 2017 American Cancer Society.
The emerging role of homologous recombination repair and PARP inhibitors in genitourinary malignancies
Authors: Rimar Kalen J. , Tran Phuoc T. , Matulewicz Richard S. , Hussain Maha , Meeks Joshua J.
Published: March 2017

As cells age and are exposed to genotoxic stress, preservation of the genomic code requires multiple DNA repair pathways to remove single‐strand or double‐strand breaks. Loss of function somatic genomic aberrations or germline deficiency in genes involved in DNA repair can result in acute cell death or, after a latency period, cellular transformation. Therapeutic exploitation of DNA repair by inhibition of poly (adenosine diphosphate [ADP]) ribose polymerases (PARP), a family of enzymes involved in the repair of single‐strand and in some cases double‐strand breaks, has become a novel cancer treatment. Although the application of PARP inhibitors (PARPis) initially focused on tumors with BRCA1 or BRCA2 deficiencies, synthetic susceptibilities to PARPis have been expanded due to the identification of tumors with mutations pathways involved in DNA damage repair, in particular those that repair double‐strand breaks using homologous recombination (HR). There is an increasing appreciation that genitourinary (GU) malignancies, including bladder cancer and especially prostate cancer, contain subsets of patients with germline and somatic alterations in HR genes that may reflect an increased response to PARPis. In this review, the authors describe the mechanisms and rationale of the use of PARPis in patients with GU cancers, summarize previously reported preclinical and clinical trials, and identify ongoing trials to determine how PARPis and strategies targeted at HR repair can have widespread application in patients with GU cancers. Cancer 2017;123:1912–1924. © 2017 American Cancer Society.
Survival benefit needed to undergo chemotherapy: Patient and physician preferences
Authors: Vaz‐Luis Ines , O'Neill Anne , Sepucha Karen , Miller Kathy D. , Baker Emily , Dang Chau T. , Northfelt Donald W. , Winer Eric P. , Sledge George W. , Schneider Bryan , Partridge Ann H.
Published: March 2017

BACKGROUND

Published studies have suggested that most patients with early stage breast cancer are willing, for modest survival benefits, to receive 6 months of adjuvant cyclophosphamide, methotrexate, and 5‐fluorouracil, an older regimen that is used infrequently today. We examined preferences regarding the survival benefit needed to justify 6 months of a contemporary chemotherapy regimen.

METHODS

The Eastern Cooperative Oncology Group Protocol 5103 was a phase 3 trial that randomized breast cancer patients to receive standard adjuvant doxorubicin, cyclophosphamide, and paclitaxel with either bevacizumab or placebo. Serial surveys to assess quality of life were administered to patients enrolled between January 1, 2010, and June 8, 2010. Survival benefit needed to justify 6 months of chemotherapy by patients was collected at the 18‐month assessment. A parallel survey was sent to physicians who had enrolled patients in the study.

RESULTS

Of 519 patients who had not withdrawn at a time point earlier than 18 months, 87.8% responded to this survey. A total of 175 physicians participated. We found considerable variation in patient preferences, particularly for modest survival benefits: for 2 months of benefit, 57% would consider 6 months of chemotherapy, whereas 96% of patients would consider 6 months of chemotherapy for 24 months. Race and education were associated with the choices. Physicians who responded were less likely to accept chemotherapy for modest benefit.

CONCLUSIONS

Among patients who received contemporary adjuvant chemotherapy in a randomized controlled trial, we found substantial variation in preferences regarding benefits that justified undergoing chemotherapy. Differences between patients' and physicians' choices were also apparent. Eliciting preferences regarding risks and benefits of adjuvant chemotherapy is critical. Cancer 2017;123:2821–28. © 2017 American Cancer Society.
Morphological and neurochemical differences in peptidergic nerve fibers of the mouse vagina
Authors: Barry Christine M. , Ji Esther , Sharma Harman , Beukes Lara , Vilimas Patricia I. , DeGraaf Yvette C. , Matusica Dusan , Haberberger Rainer V.
Published: March 2017

The vagina is innervated by a complex arrangement of sensory, sympathetic, and parasympathetic nerve fibers that contain classical transmitters plus an array of neuropeptides and enzymes known to regulate diverse processes including blood flow and nociception. The neurochemical characteristics and distributions of peptide‐containing nerves in the mouse vagina are unknown. This study used multiple labeling immunohistochemistry, confocal maging and analysis to investigate the presence and colocalization of the peptides vasoactive intestinal polypeptide (VIP), calcitonin‐gene related peptide (CGRP), substance P (SP), neuropeptide tyrosine (NPY), and the nitric oxide synthesizing enzyme neuronal nitric oxide synthase (nNOS) in nerve fibers of the murine vaginal wall. We compared cervical and vulvar areas of the vagina in young nullipara and older multipara C57Bl/6 mice, and identified differences including that small ganglia were restricted to cervical segments, epithelial fibers were mainly present in vulvar segments and most nerve fibers were found in the lamina propria of the cervical region of the vagina, where a higher number of fibers containing immunoreactivity for VIP, CGRP, SP, or nNOS were found. Two populations of VIP‐containing fibers were identified: fibers containing CGRP and fibers containing VIP but not CGRP. Differences between young and older mice were present in multiple layers of the vaginal wall, with older mice showing overall loss of innervation of epithelium of the proximal vagina and reduced proportions of VIP, CGRP, and SP containing nerve fibers in the distal epithelium. The distal vagina also showed increased vascularization and perivascular fibers containing NPY. Immunolabeling of ganglia associated with the vagina indicated the likely origin of some peptidergic fibers. Our results reveal regional differences and age‐ or parity‐related changes in innervation of the mouse vagina, effecting the distribution of neuropeptides with diverse roles in function of the female genital tract.
Multi‐scale navigation of large trace data: A survey
Authors: Ezzati‐Jivan Naser , Dagenais Michel R.
Published: March 2017

Dynamic analysis through execution traces is frequently used to analyze the runtime behavior of software systems. However, tracing long running executions generates voluminous data, which are complicated to analyze and manage. Extracting interesting performance or correctness characteristics out of large traces of data from several processes and threads is a challenging task. Trace abstraction and visualization are potential solutions to alleviate this challenge. Several efforts have been made over the years in many subfields of computer science for trace data collection, maintenance, analysis, and visualization. Many analyses start with an inspection of an overview of the trace, before digging deeper and studying more focused and detailed data. These techniques are common and well supported in geographical information systems, automatically adjusting the level of details depending on the scale. However, most trace visualization tools operate at a single level of representation, which are not adequate to support multilevel analysis. Sophisticated techniques and heuristics are needed to address this problem. Multi‐scale (multilevel) visualization with support for zoom and focus operations is an effective way to enable this kind of analysis. Considerable research and several surveys are proposed in the literature in the field of trace visualization. However, multi‐scale visualization has yet received little attention. In this paper, we provide a survey and methodological structure for categorizing tools and techniques aiming at multi‐scale abstraction and visualization of execution trace data and discuss the requirements and challenges faced to be able to meet evolving user demands.
Which is the best algorithm for virtual machine placement optimization?
Authors: Mann Zoltán Ádám , Szabó Máté
Published: March 2017

One of the key problems for Infrastructure‐as‐a‐Service providers is finding the optimal allocation of virtual machines on the physical machines available in the provider's data center. Since the allocation has significant impact on operational costs as well as on the performance of the accommodated applications, several algorithms have been proposed for the virtual machine placement problem. So far, no objective comparison of the proposed algorithms has been provided; therefore, it is not known which one works best or what factors influence the performance of the algorithms. In this paper, we present an environment and methodology for such comparisons and compare 7 different algorithms using the proposed environment and methodology. Our results showcase differences of up to 66% between the effectiveness of different algorithms on the same real‐world workload traces, thus underlining the importance of objectively comparing the performance of competing algorithms.
Duplication‐controlled static energy‐efficient scheduling on multiprocessor computing system
Authors: Kaur Nirmal , Bansal Savina , Bansal Rakesh Kumar
Published: March 2017

Energy‐efficient scheduling is a step towards meeting green computing requirements. The work in this direction mainly aims at reducing dynamic energy consumption that includes clock gating, cache subbanking, and dynamic voltage and frequency scaling of underlying processors. However, the emergence of fast and compact transistor sizes has exponentially added onto the processor static power consumption, which has not been paid much attention. This article proposes a duplication‐controlled static energy‐efficient scheduling (C‐SEED) algorithm for scheduling precedence constrained applications on parallel computing systems. The C‐SEED algorithm couples adaptive threshold‐based duplication with system level dynamic power management technique to achieve its objectives. Dynamic power management works by selectively putting the energy‐consuming resources to efficient low‐power states for idle times to reduce energy consumption. Efficacy of the proposed algorithm is analyzed and compared against other relevant works on the basis of makespan and total energy (dynamic + static + communication) consumption. The extensive simulation results carried over large set of random and regular task graphs show that the proposed C‐SEED algorithm has potential to reduce energy consumption as well as makespan.
The impact of childhood maltreatment on the differential efficacy of CBASP versus escitalopram in patients with chronic depression: A secondary analysis
Authors: Bausch Paul , Fangmeier Thomas , Zobel Ingo , Schoepf Dieter , Drost Sarah , Schnell Knut , Walter Henrik , Berger Mathias , Normann Claus , Schramm Elisabeth
Published: March 2017

Childhood maltreatment (CM) has been indicated as a predictor of a differential response to antidepressant treatment with psychotherapy compared to medication. In this secondary analysis, we investigated whether the presence of CM results in a differential indication for the Cognitive Behavioral Analysis System of Psychotherapy (CBASP) or escitalopram plus clinical management (ESC). Sixty patients with chronic depression were randomized to either 22 sessions of CBASP or ESC over the course of 8 weeks of acute and 20 weeks of extended treatment at 2 German treatment sites. CM was assessed using the Childhood Trauma Questionnaire and the clinician rated Early Trauma Inventory. Intention‐to‐treat analyses were used to examine the impact of CM on depression, global functioning, and quality of life. The presence of CM did not result in significant differences in treatment response to CBASP or ESC on any outcome measure after 28 weeks of treatment independent of the type of CM assessment. After 8 weeks, a significant CM × treatment interaction was found for scores on the Montgomery‐Asberg Depression Rating Scale. Patients with a history of CM receiving CBASP had a significantly lower response rate compared to patients without CM and to those receiving ESC after 8 weeks. Conclusively, CBASP and ESC are equally effective treatment options for the difficult to treat subgroup of patients with chronic depression and a history of CM. CM may be a predictor of a longer latency of treatment response in the case of psychotherapy.

Key Practitioner Message

CBASP and escitalopram are equally effective treatment options for chronic depression.

Both treatments are also equally effective for the difficult to treat subgroup of patients with chronic depression and a history of childhood maltreatment.

Childhood maltreatment may result in a longer latency of treatment response in the case of psychotherapy.
Rational Engineering of BODIPY‐Bridged Trisindole Derivatives for Solar Cell Applications
Authors: Bulut Ibrahim , Huaulmé Quentin , Mirloup Antoine , Chávez Patricia , Fall Sadiara , Hébraud Anne , Méry Stéphane , Heinrich Benoît , Heiser Thomas , Lévêque Patrick , Leclerc Nicolas
Published: March 2017

Boron dipyrromethene (BODIPY) and its derivatives are known to be efficient photon‐harvesting chromophores. However, their study as active materials in bulk heterojunction (BHJ) solar cells is still scarce. In this study, the development of new synthetic ways to design original BODIPY‐based dumbbell‐shape molecules, including a first 2,3,5,6‐tetravinyl aromatic BODIPY molecule, is reported. High fill factors can be obtained in BHJ solar cells when blended with a fullerene derivative, leading to a new record BODIPY‐based power conversion efficiency of 5.8 %.
A comparative study and workload distribution model for re‐encryption schemes in a mobile cloud computing environment
Authors: Khan Abdul Nasir , Ali Mazhar , Khan Atta ur Rehman , Khan Fiaz Gul , Khan Iftikhar Ahmed , Jadoon Waqas , Shamshirband Shahab , Chronopoulos Anthony T.
Published: March 2017

The researchers are using the various variations of re‐encryption schemes, which migrate the computational intensive re‐encryption jobs of mobile devices to the trusted entity/cloud. However, the messages are still encrypted and decrypted using the limited computational power of mobile devices.

Our contribution in this paper is to propose a workload distribution model for re‐encryption schemes, which offloads the computational intensive operations, such as encryption and decryption on a trusted entity. Moreover, the proposed workload distribution model is compared with existing re‐encryption schemes of resource utilization on trusted entity and mobile device. The experimental results show substantial improvement in performance compared to the existing schemes.