bluuebunny/crossref_metadata_2025 huggingface dataset:
Choosing between conciliatory and oppositional leaders: The role of out‐group signals and in‐group leader candidates' collective action tactics
Authors: Blackwood Leda , Louis Winnifred
Published: May 2017

In this paper, we examine the role of out‐group signals and in‐group leader tactics in the choice and evaluation of rival in‐group leader candidates. Study 1 found preference for a negotiating in‐group leader over an oppositional leader, mediated by perceived leader effectiveness and prototypicality. In Study 2, participants chose a leader who had received out‐group endorsement, and in Studies 3 and 4, participants chose a negotiating in‐group leader where the out‐group was prepared to negotiate and an oppositional leader where the out‐group was not prepared to negotiate. In the latter three studies, there was evidence for participants being strategic in their choices: effects were mediated by effectiveness but not prototypicality. These findings suggest our understanding of collective action will be enriched through attention to the situational cues provided by out‐groups, and to the context of competing voices of collective action leadership.
Market for Artemether‐Lumefantrine to treat childhood malaria in a district of southern Mozambique
Authors: Alonso Sergi , Munguambe Khátia , Sicuri Elisa
Published: May 2017

Malaria is one of the leading causes of death in sub‐Saharan Africa. Artemisinin‐based combination therapies are used as first‐line treatment drugs, but their market is far from competitive. Market failures include limited availability, low quality, lack of information, and high costs of access.

We estimated the theoretical demand for one of the most common artemisinin‐based combination therapies, artemether‐lumefantrine (AL), and its determinants among caregivers of children with malaria seeking care at public health facilities, thus, entitled to receive drugs for free, in southern Mozambique (year 2012). The predicted theoretical demand was contrasted with international and local private market AL prices.

Respondents stated high willingness to pay but lower ability to pay (ATP), which was defined as the theoretical demand. The ATP was on average of 0.94 USD for the treatment of a malaria episode. This implied an average gap of 1.04 USD between average local private prices and theoretical demand. Predicted ATP decreased by 14% for every additional malaria episode that the child had suffered during the malaria season.

The market price was unaffordable for a large share of our sample, highlighting an unequal welfare distribution between suppliers and potential consumers, as well as issues of inequity in the private delivery of AL.
Towards a proportionality assessment of risk reduction measures aimed at restricting the use of persistent and bioaccumulative substances
Authors: Oosterhuis Frans , Brouwer Roy , Janssen Martien , Verhoeven Julia , Luttikhuizen Cees
Published: May 2017

International chemicals legislation aims at adequately controlling persistent organic pollutants (POPs) and substances of very high concern (SVHCs), such as persistent, bioaccumulative, and toxic (PBT) and very persistent and very bioaccumulative (vPvB) substances, with a view to progressively substitute these substances with suitable less-hazardous alternatives. Using cost-effectiveness analysis (CEA) to assess the (dis)proportionality of measures to control such substances (collectively called “PBT” in the present paper) requires benchmarks. The present paper provides building blocks for possible benchmarks by looking at the cost-effectiveness estimates for regulatory measures that have been applied or considered for various PBT substances. These cost-effectiveness estimates vary widely, and the main factors possibly explaining this variation are discussed. The available cost estimates currently do not allow deriving a value for society's willingness to pay to reduce PBT presence, use, and emissions because decisions referring explicitly to these estimates are scarce. Roughly speaking, the available evidence suggests that measures costing less than €1000 per kilogram PBT use or emission reduction will usually not be rejected for reasons of disproportionate costs, whereas for measures with costs above €50 000 per kilogram PBT such a rejection is likely. More research is needed to strengthen the evidence base and further elaborate a systematic approach toward proportionality benchmarking. Integr Environ Assess Manag 2017;13:1100–1112. © 2017 The Authors. Integrated Environmental Assessment and Management published by Wiley Periodicals, Inc. on behalf of Society of Environmental Toxicology & Chemistry (SETAC)

Key Points

Benchmarks are needed to assess the proportionality of measures to control persistent, bioaccumulative, and toxic (PBT) and very persistent, very bioaccumulative (vPvB) substances. Cost-effectiveness data are collected for a number of PBTs and/or vPvBs and different types of control measures. These cost-effectiveness data serve as a first step toward benchmarking.
Vitamin D–Dependent Rickets Type 1B (25-Hydroxylase Deficiency): A Rare Condition or a Misdiagnosed Condition?
Authors: Molin Arnaud , Wiedemann Arnaud , Demers Nick , Kaufmann Martin , Do Cao Jérémy , Mainard Laurent , Dousset Brigitte , Journeau Pierre , Abeguile Geneviève , Coudray Nadia , Mittre Hervé , Richard Nicolas , Weryha Georges , Sorlin Arthur , Jones Glenville , Kottler Marie-Laure , Feillet Francois
Published: May 2017

Vitamin D requires a two-step activation by hydroxylation: The first step is catalyzed by hepatic 25-hydroxylase (CYP2R1, 11p15.2) and the second one is catalyzed by renal 1α-hydroxylase (CYP27B1, 12q13.1), which produces the active hormonal form of 1,25-(OH)2D. Mutations of CYP2R1 have been associated with vitamin D–dependent rickets type 1B (VDDR1B), a very rare condition that has only been reported to affect 4 families to date. We describe 7 patients from 2 unrelated families who presented with homozygous loss-of-function mutations of CYP2R1. Heterozygous mutations were present in their normal parents. We identified a new c.124_138delinsCGG (p.Gly42_Leu46delinsArg) variation and the previously published c.296T>C (p.Leu99Pro) mutation. Functional in vitro studies confirmed loss-of-function enzymatic activity in both cases. We discuss the difficulties in establishing the correct diagnosis and the specific biochemical pattern, namely, very low 25-OH-D suggestive of classical vitamin D deficiency, in the face of normal/high concentrations of 1,25-(OH)2D. Siblings exhibited the three stages of rickets based on biochemical and radiographic findings. Interestingly, adult patients were able to maintain normal mineral metabolism without vitamin D supplementation. One index case presented with a partial improvement with 1alfa-hydroxyvitamin D3 or alfacalcidol (1α-OH-D3) treatment, and we observed a dramatic increase in the 1,25-(OH)2D serum concentration, which indicated the role of accessory 25-hydroxylase enzymes. Lastly, in patients who received calcifediol (25-OH-D3), we documented normal 24-hydroxylase activity (CYP24A1). For the first time, and according to the concept of personalized medicine, we demonstrate dramatic improvements in patients who were given 25-OH-D therapy (clinical symptoms, biochemical data, and bone densitometry). In conclusion, the current study further expands the CYP2R1 mutation spectrum. We note that VDDR1B could be easily mistaken for classical vitamin D deficiency. © 2017 American Society for Bone and Mineral Research.
Production of gamma‐aminobutyric acid by Escherichia coli using glycerol as a sole carbon source
Authors: Hou Chen Yuan , Kang Taek Jin
Published: May 2017

BACKGROUND

In the biodiesel industry, crude glycerol is produced in huge quantities as a by‐product, and therefore, the economic conversion of crude glycerol into a value‐added product is a priority. One possible way of achieving such a conversion is to feed glycerol to Escherichia coli cells so that they can grow and produce valuable products such as gamma‐aminobutyric acid (GABA) at the same time.

RESULTS

Four E. coli strains were compared for their growth rates and GABA production using glycerol as sole carbon source. GABA production was associated with cell growth by constitutively expressed mutant glutamate decarboxylase that exhibited activity at neutral pH. Simple treatment of crude glycerol with phosphoric acid resulted in a fermentable grade of glycerol, and the superb strain, W, converted 2.0 g L−1 of crude glycerol into 0.15 g L−1 of GABA in 12 h in a batch culture. In a fed‐batch type culture with pH titration, the strain W converted overall 15 g L−1 of crude glycerol into 0.98 g L−1 of GABA in 36 h.

CONCLUSION

It is possible to convert crude glycerol into GABA in a growth‐associated manner using E. coli W, and the strain will serve as a base strain for future metabolic engineering approaches. © 2017 Society of Chemical Industry
Identification and Expression of Conserved and Novel RNA Variants of Medaka pax6b Gene
Authors: Chen Tiansheng , Cavari Benzion , Schartl Manfred , Hong Yunhan
Published: May 2017

Gene duplication is a major driving force of evolution. How gene duplicates have evolved remains a mystery. A highly conserved gene such as Pax6 is an ideal model to study functional conservation and divergence via comparisons among diverse organisms. One pax6 gene has been characterized in the Japanese medaka (Oryzias latipes), which is annotated as pax6b on chromosome 3. Here, we report that Medaka pax6b is homolog to Pax6 of mammals in sequence, chromosomal synteny, and genomic organization. Cloning and sequencing led to the identification of up to 43 pax6b RNA variants predicting six protein isoforms, 22 of which are similar to those reported in other organisms and 21 represent novel RNA variants. By RT‐PCR, the pax6b transcripts were found to be most abundant in the adult eye and easily detectable in the adult brain and pancreas but not detectable in developing embryos until gastrulation. Interestingly, apparently differential expression in adult organs was observed for several major variants. In situ hybridization revealed that pax6b exhibited highly conserved RNA expression in pancreas, brain, and eye of adult animals and developing embryos. Therefore, by sequence, chromosomal synteny, gene structure, conserved alternative transcription and splicing, and most importantly, conserved expression patterns in adulthood and embryogenesis, medaka pax6b represents a ortholog of Pax6 gene in mammals and is capable of generating differentially expressed RNA variants.
Impact of delayed gastric emptying after pancreaticoduodenectomy on survival
Authors: Futagawa Yasuro , Kanehira Masaru , Furukawa Kenei , Kitamura Hiroaki , Yoshida Seiya , Usuba Teruyuki , Misawa Takeyuki , Okamoto Tomoyoshi , Yanaga Katsuhiko
Published: May 2017

Background

Delayed gastric emptying (DGE), a common postoperative complication of pancreaticoduodenectomy, is not considered a life‐threatening complication. In the present study, we analyzed the risk factors for DGE and its impact on long‐term prognosis.

Methods

We analyzed 383 patients who underwent pancreaticoduodenectomy between 2003 and 2010, dividing them into two groups according to DGE grade as defined by the International Study Group of Pancreatic Surgery: 243 without DGE (non‐DGE group) and 140 with DGE of any grade (DGE group).

Results

The 5‐year overall survival was 32.7% in the DGE group, and 41% in the non‐DGE group (P = 0.02). Cox proportional hazards analyses showed that pancreatic cancer (compared with ampulla of Vater cancer: hazard ratio [HR] 3.4, 95% confidence interval [CI] 1.82–6.34, P < 0.001), bile duct cancer (HR 2.1, 95% CI 1.08–4.06, P = 0.03), the Union for International Cancer Control stage (compared with stages I and II: HR 2.98, 95% CI 1.66–5.35, P < 0.001; compared with stage III: HR 4.71, 95% CI 2.51–8.86, P < 0.001), and DGE grade (grade C; HR 1.6, 95% CI 1.04–2.46, P = 0.03) were independent risk factors for cancer‐specific survival.

Conclusions

DGE, especially grade C, negatively affects cancer‐specific survival.
The curious case of how mimicking physiological complexity in in vitro models of the human respiratory system influences the inflammatory responses. A preliminary study focused on gold nanoparticles
Authors: Movia Dania , Di Cristo Luisana , Alnemari Roaa , McCarthy Joseph E. , Moustaoui Hanane , Lamy de la Chapelle Marc , Spadavecchia Jolanda , Volkov Yuri , Prina‐Mello Adriele
Published: May 2017

Environmental and biomedical nanoparticles can pose potential health risks to the human respiratory system by inducing severe lung inflammation. The aim of this case study is to present a comparison of the inflammatory response in four in vitro models of the human lung epithelium, differing by composition and/or culturing substrates, when exposed to gold nanoparticles (AuNPs). Three in vitro models of lung adenocarcinoma (A549) cells and a commercially available three‐dimensional (3D) culture (MucilAir™) were tested. The models were exposed to AuNPs for 3, 6, and 24 h. AuNPs internalisation was investigated by confocal, electron microscopy, and Raman spectroscopy. Enzyme‐Linked Immuno‐Sorbent Assay (ELISA) was used for quantifying the secretion of the inflammatory mediator Interleukin‐6 (IL‐6) following exposure to AuNPs. Finally, a microfluidic approach was developed in‐house to investigate whether pro‐inflammatory mediators present in supernatants harvested from the AuNPs‐treated cell cultures could trigger monocyte activation. Our results demonstrated that AuNPs were internalised only in submerged cultures grown on glass substrates. Nevertheless, AuNPs internalisation did not trigger a significant IL‐6 secretion. Significant amounts of IL‐6 were secreted by AuNPs‐treated mono‐cultures grown on Transwell™ inserts, triggering monocyte activation in dynamic microfluidic experiments. AuNPs did not induce IL‐6 secretion in co‐cultures and MucilAir™ models, although supernatants harvested from co‐cultures triggered monocyte activation. Our case study demonstrates that in vitro complexity, as well as culturing substrates, deeply influence the detectable cellular responses to nanoparticles, and advocate for the adoption of more advanced tissue‐mimetic cultures of the human respiratory system for nanomaterials testing.
The suction mechanism of the pipid frog, Pipa pipa (Linnaeus, 1758)
Authors: Cundall David , Fernandez Edward , Irish Frances
Published: May 2017

Most suction‐feeding, aquatic vertebrates create suction by rapidly enlarging the oral cavity and pharynx. Forceful enlargement of the pharynx is powered by longitudinal muscles that retract skeletal elements of the hyoid, more caudal branchial arches, and, in many fish, the pectoral girdle. This arrangement was thought to characterize all suction‐feeding vertebrates. However, it does not exist in the permanently aquatic, tongueless Pipa pipa, an Amazonian frog that can catch fish. Correlating high‐speed (250 and 500 fps) video records with anatomical analysis and functional tests shows that fundamental features of tetrapod body design are altered to allow P. pipa to suction‐feed. In P. pipa, the hyoid apparatus is not connected to the skull and is enclosed by the pectoral girdle. The major retractor of the hyoid apparatus arises not from the pectoral girdle but from the femur, which lies largely within the soft tissue boundaries of the trunk. Retraction of the hyoid is coupled with expansion of the anterior trunk, which occurs when the hypertrophied ventral pectoral elements are depressed and the urostyle and sacral vertebra are protracted and slide forward on the pelvic girdle, thereby elongating the entire trunk. We suggest that a single, robust pair of muscles adduct the cleithra to depress the ventral pectoral elements with force, while modified tail muscles slide the axial skeleton cranially on the pelvic girdle. Combined hyoid retraction, axial protraction, and pectoral depression expand the buccopharyngeal cavity to a volume potentially equal to that of the entire resting body of the frog. Pipa may be the only tetrapod vertebrate clade that enlarges its entire trunk during suction‐feeding.
In situ Raman spectroscopy investigation of the solubility and dissolution mechanism of 1,2‐dichlorobenzene in hot compressed water in a fused silica capillary reactor
Authors: Bei Ke , Chen Jie , Wang Junliang , Chou I‐Ming , Yao Minghai , Pan Zhiyan
Published: May 2017

Hot compressed water (HCW), with its unique properties, is regarded as a promising solvent for industrial applications. A number of methods to measure the solubility of hydrophobic organic compounds (HOCs) in HCW have been reported. However, these methods were conducted in large‐scale stainless‐steel reactors, and few included an in situ study regarding the dissolution mechanism of HOCs in HCW during the solubility determination process. In this study, a fused silica capillary reactor in combination with Raman spectroscopy was applied to investigate phase changes, determine the solubility, and study the dissolution mechanism of 1,2‐dichlorobenzene in HCW. The total dissolution process of 1,2‐dichlorobenzene in HCW was observed under a microscope, and the images were recorded continuously using a digital camera. Raman spectroscopy was used to confirm the homogeneity of the 1,2‐dichlorobenzene solution during dissolution. The solubility of 1,2‐dichlorobenzene increased from 35.9 to 85.7 mg g−1 in water with increasing temperature from 256.7 to 294.1 °C. Furthermore, the dissolution mechanism of 1,2‐dichlorobenzene in HCW is proposed based on the Raman spectra of 1,2‐dichlorobenzene and water during the dissolution process in the fused silica capillary reactor. The breakage of the fully hydrogen‐bonded (tetrahedral) configuration and the consequent change in the static dielectric constant of water are deemed to be compelling reasons for the high solubility of 1,2‐dichlorobenzene in HCW. Our experimental method exhibits great potential for determining the solubility of HOCs in HCW and for investigating their dissolution behavior and dissolution mechanism at elevated pressure and temperature conditions. Copyright © 2017 John Wiley & Sons, Ltd.
Local Release of VEGF Using Fiber Mats Enables Effective Transplantation of Layered Cardiomyocyte Sheets
Authors: Nagase Kenichi , Nagumo Yuhei , Kim Miri , Kim Hee‐Jung , Kyung Hei‐Won , Chung Hye‐Jin , Sekine Hidekazu , Shimizu Tatsuya , Kanazawa Hideko , Okano Teruo , Lee Seung‐Jin , Yamato Masayuki
Published: May 2017

Cell sheet transplantation is a key tissue engineering technology. A vascular endothelial growth factor (VEGF)‐releasing fiber mat is developed for the transplantation of multilayered cardiomyocyte sheets. Poly(vinyl alcohol) fiber mats bearing poly(lactic‐co‐glycolic acid) nanoparticles that incorporate VEGF are fabricated using electrospinning and electrospray methods. Six‐layered cardiomyocyte sheets are transplanted with a VEGF‐releasing mat into athymic rats. After two weeks, these sheets produce thicker cardiomyocyte layers compared with controls lacking a VEGF‐releasing mat, and incorporate larger‐diameter blood vessels containing erythrocytes. Thus, local VEGF release near the transplanted cardiomyocytes induces vascularization, which supplies sufficient oxygen and nutrients to prevent necrosis. In contrast, cardiomyocyte sheets without a VEGF‐releasing mat do not survive in vivo, probably undergo necrosis, and are reduced in thickness. Hence, these VEGF‐releasing mats enable the transplantation of multilayered cardiomyocyte sheets in a single procedure, and should expand the potential of cell sheet transplantation for therapeutic applications.

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Comparative Study of Osteogenic Activity of Multilayers Made of Synthetic and Biogenic Polyelectrolytes
Authors: Guduru Deepak , Niepel Marcus S. , Gonzalez‐Garcia Cristina , Salmeron‐Sanchez Manuel , Groth Thomas
Published: May 2017

Polyelectrolyte multilayer (PEM) coatings on biomaterials are applied to tailor adhesion, growth, and function of cells on biomedical implants. Here, biogenic and synthetic polyelectrolytes (PEL) are used for layer‐by‐layer assembly to study the osteogenic activity of PEM with human osteosarcoma MG‐63 cells in a comparative manner. Formation of PEM is achieved with biogenic PEL fibrinogen (FBG) and poly‐l‐lysine (PLL) as well as biotinylated chondroitin sulfate (BCS) and avidin (AVI), while poly(allylamine hydrochloride) (PAH) and polystyrene sulfonate (PSS) represent a fully synthetic PEM used as a reference system here. Surface plasmon resonance measurements show highest layer mass for FBG/PLL and similar for PSS/PAH and BCS/AVI systems, while water contact angle and zeta potential measurements indicate larger differences for PSS/PAH and FBG/PLL but not for BCS/AVI multilayers. All PEM systems support cell adhesion and growth and promote osteogenic differentiation as well. However, FBG/PLL layers are superior regarding MG‐63 cell adhesion during short‐term culture, while the BCS/AVI system increases alkaline phosphatase activity in long‐term culture. Particularly, a multilayer system based on affinity interaction like BCS/AVI may be useful for controlled presentation of biotinylated growth factors to promote growth and differentiation of cells for biomedical applications.

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Scanning Kelvin probe blister studies of the delamination of epoxy films on organosilane modified ZnMgAl alloy coated steel
Authors: Grothe R. , Wiesing M. , Giner I. , Meinderink D. , Grundmeier G.
Published: May 2017

The scanning Kelvin probe blister test (SKP‐BT) was applied to study the corrosive delamination of model epoxy films applied to ZnMgAl alloy coated steel substrates. This test allowed the superimposition of mechanical and corrosive load. Moreover, ultra‐thin 3‐aminoproptriethoxysilane (γ‐APS) films were studied as adhesion promoting and corrosion protecting films, which inhibit the delamination process. The surface of the ZnMgAl alloy coating with and without applied ultra‐thin organosilane thin films were analyzed by polarization modulation infrared reflection absorption spectroscopy (PM‐IRRAS) and X‐ray photoelectron spectroscopy (XPS). The spectroscopic results show films that are only few nanometer thick, and therefore cannot act as efficient barrier films. However, peel‐force studies and SKP‐BT results show an effective inhibition of the delamination process of the epoxy film for the interface which was chemically modified by γ‐APS. The effect of the interfacial layer is mainly assigned to the higher wet‐adhesion based on the interaction of silanol groups with thin surface oxides and carbonates of the alloy. Raman spectroscopic analysis showed that the delamination on samples without organosilane thin films is based on a preceding cathode and a subsequent mixed corrosion. Only a minor cathodic delamination was observed on γ‐APS modified samples.
PDMS Deposition for Optical Devices by Dip‐Pen Nanolithography
Authors: Zohar Moshe , Azulay Almog Refael , Bykhovsky Dima , Fradkin Zeev , Tapuchi Saad , Auslender Mark
Published: May 2017

Dip‐pen nanolithography (DPN) is a low‐cost, versatile bench‐top method for directly patterning materials on surfaces with sub‐50 nm resolution; it involves the use of a cantilever tip to transfer a selected ink onto various surfaces to create predefined patterns. Many parameters may influence DPN quality, due to the variety of deposited and surface materials and the chemical interactions between them. DPN tip deposition of liquid inks is not yet well understood, due to the lack of thorough study of the various parameters that need to be controlled in order to achieve uniform patterning. In this research, the printing of polydimethylsiloxane (PDMS) lines and the control of their physical dimensions are investigated; the applied parameters are different humidity levels, n‐hexane dilution proportions and different tip velocities. Numerous experiments accompanied by atomic force microscope measurements are conducted in order to derive a recommended recipe for the required dimensions of the printable lines. A practical aspect of the research is to assess the potential of the application of DPN for the fabrication of various optical devices, such as gratings and waveguides. In order to validate the theoretical results, PDMS printing over silicon is used to successfully produce an optical diffraction grating.

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Blinded review of archival radical prostatectomy specimens supports that contemporary Gleason score 6 prostate cancer lacks metastatic potential
Authors: Nunez Bragayrac Luciano A. , Murekeyisoni Christine , Vacchio Michael J. , Attwood Kristopher , Mehedint Diana C. , Mohler James L. , Azabdaftari Gissou , Xu Bo , Kauffman Eric C.
Published: May 2017

Background

Retrospective identification of Gleason pattern 4 in metastatic Gleason score 3 + 3 = 6 (GS6) radical prostatectomy (RP) specimens has suggested true GS6 prostate cancer (CaP) lacks metastatic potential. However, pathologist awareness of study design and metastasis outcomes at the time of RP review might have introduced upgrading bias. We used pathologist‐blinded methodology for unbiased characterization of metastasis rates for contemporarily defined pathologic GS6 (pGS6) CaP.

Methods

An institutional RP database was queried to identify pGS6 patients with metastasis or concern for micrometastasis based on: 1) biochemical failure (BF) despite negative surgical margins or 2) incomplete biochemical response to salvage/adjuvant radiation. RP specimens were regraded independently by two genitourinary pathologists blinded to study aims or clinical outcomes. Additional blinding was performed by random inclusion of pGS6 control specimens from BF‐free patients. Only upgrading identified independently by both pathologists was considered.

Results

Among 451 pGS6 patients identified, none had synchronous lymph node metastases and 43/451 (10%) suffered BF. Two patients (0.4%) developed metachronous metastasis during a 110‐month median follow‐up for BF patients. Both metastatic cases had Gleason pattern 4 on blinded RP review, as did 88% of cases with concern for micrometastasis versus 38% of control cases (P = 0.02). All BF patients (29/29) undergoing postoperative radiation had a complete biochemical response or Gleason pattern 4 on blinded RP review.

Conclusions

Unbiased pathologist review of archival RP specimens supports absent metastatic potential for contemporarily defined GS6 CaP. Reduced postoperative monitoring is appropriate for pGS6, but may require pathology review to confirm absent Gleason pattern 4.
eQE: An open‐source density functional embedding theory code for the condensed phase
Authors: Genova Alessandro , Ceresoli Davide , Krishtal Alisa , Andreussi Oliviero , DiStasio Robert A. , Pavanello Michele
Published: May 2017

In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics (AIMD) simulations of large‐scale condensed‐phase systems containing 1000s of atoms. This code (available at http://eqe.rutgers.edu) has been given the moniker of embedded Quantum ESPRESSO (eQE) as it is a generalization of the open‐source Quantum ESPRESSO (QE) suite of programs. The strengths of eQE reside in a hierarchical parallelization scheme that allows for an efficient and fully self‐consistent treatment of the electronic structure (via the addition of an additional DIIS extrapolation layer) while simultaneously exploiting the inherent symmetries and periodicities in the system (via sampling of subsystem‐specific first Brillouin zones and utilization of subsystem‐specific basis sets). While bulk liquids and molecular crystals are two classes of systems that exemplify the utility of the FDE approach (as these systems can be partitioned into weakly interacting subunits), we show that eQE has significantly extended this regime of applicability by outperforming standard semilocal Kohn–Sham DFT (KS‐DFT) for large‐scale heterogeneous catalysts with quite different layer‐specific electronic structure and intrinsic periodicities. eQE features very favorable strong parallel scaling for a model system of bulk liquid water composed of 256 water molecules, which allows for a significant decrease in the overall time to solution when compared to KS‐DFT. We show that eQE achieves speedups greater than one order of magnitude (
) when performing AIMD simulations of such large‐scale condensed‐phase systems as: (1) molecular liquids via bulk liquid water represented by 1024 independent water molecules (3072 atoms with a 25.3× speedup over KS‐DFT), (2) polypeptide/biomolecule solvation via (gly)6 solvated in (H2O)395 (1230 atoms with a 38.6× speedup over KS‐DFT), and (3) molecular crystals via a 3 × 3 × 3 periodic supercell of pentacene (1940 atoms with a 12.0× speedup over KS‐DFT). These results represent a significant improvement over the current state‐of‐the‐art and now enable subsystem DFT‐based AIMD simulations of realistically sized condensed‐phase systems of interest throughout chemistry, physics, and materials science.
Identification of stress degradation products of iloperidone using liquid chromatography coupled with an Orbitrap mass spectrometer
Authors: Pandeti Sukanya , Rout Tofan Kumar , Tadigoppula Narender , Thota Jagadeshwar Reddy
Published: May 2017

Rationale

Iloperidone (ILOP) is an atypical antipsychotic drug used for the treatment of schizophrenia and related psychotic disorders. Comprehensive stress testing of the ILOP drug was carried out as per ICH guidelines to understand its degradation profile. The presence of degradation products in a drug affects not only the quality, but also the safety and efficacy of drug formulation. Thus, it is essential to develop an efficient analytical method which can be useful for the separation, identification and characterization of all possible degradation products of ILOP.

Methods

ILOP was subjected to various stress conditions such as acidic, basic, neutral hydrolysis, oxidation, photolysis and thermal conditions; and the resulting degradation products were investigated using LC‐PDA‐HRMS and MS/MS. An efficient and simple ultra‐high‐performance liquid chromatography (UHPLC) method has been developed on Acquity UPLC® BEH C18 column (2.1 × 100mm, 1.7 μm) using a gradient elution of heptafluorobutyric acid (0.1% HFBA) and acetonitrile as mobile phase.

Results

ILOP was found to degrade under acidic and basic hydrolysis and oxidative stress conditions, whereas it was stable under neutral hydrolysis, thermal and photolytic conditions. A total of seven degradation products (DP1 to DP7) were identified and characterized by LC/MS/MS in positive ion mode with accurate mass measurements. The hydrolytic degradation under acidic and basic conditions produced two DPs (DP1 and DP2) and four DPs (DP4 to DP7), respectively, whereas DP3 was formed under oxidative conditions. In silico toxicity predictions showed higher probability values for DP4, DP6 and DP7, which indicates these DPs have the potential to mutate DNA.

Conclusions

ILOP was found to be labile under hydrolytic and oxidative conditions. The structures of the degradation products were rationalized by appropriate mechanisms. The proposed method can be effectively used for the determination and detection of ILOP and its degradation products.
Integrated vehicle control through the coordination of longitudinal/lateral and vertical dynamics controllers: Flatness and LPV/‐based design
Authors: Fergani S. , Menhour L. , Sename O. , Dugard L. , D'Andréa‐Novel B.
Published: May 2017

This paper deals with global chassis control of automotive vehicles. It focuses on the coordination of suspension and steering/braking vehicle controllers based on the interaction between the vertical and lateral behaviors of the vehicle. It is shown that the lateral acceleration and resulting roll motion of the car generate load transfers that considerably affect vehicle stability. A control law is designed in hierarchical way to improve the overall dynamics of the vehicle and cope with coupled driving maneuvers like obstacle avoidance using steering control and stop‐and‐go control using braking or driving wheel torque. This global control strategy includes two types of controllers. The first one is the longitudinal/lateral nonlinear flatness controller. Based on an appropriate choice of flat outputs, the flatness proof of a 3 DOF two‐wheel nonlinear vehicle model is established. Then, the combined longitudinal and lateral vehicle control is designed using algebraic estimation techniques to provide an accurate estimation of the derivatives and filtering of the reference flat outputs. The second part of the proposed strategy consists of a linear parameter‐varying/
suspension controller. This controller uses lateral acceleration as a varying parameter to account for load transfers that directly affect the suspension system. The coordination between the vehicle vertical and lateral dynamics is highlighted in this study, and the linear parameter‐varying/
framework ensures a specific collaborative coordination between the suspension and the steering/braking controllers, to achieve the desired performance. Simulations on a complex full vehicle model have been validated using experimental data obtained on‐board a real Renault Mégane Coupé. Copyright © 2017 John Wiley & Sons, Ltd.
Climate information websites: an evolving landscape
Authors: Hewitson Bruce , Waagsaether Katinka , Wohland Jan , Kloppers Kate , Kara Teizeen
Published: May 2017

The climate change agenda is populated by actors and agencies with different objectives, values, and motivations, yet many seek decision scale climate information to inform policy and adaptation responses. A central element of this network of activity is the climate information website (CIW) that has seen a rapid and organic growth, yet with variable content and quality, and unfettered by any code of practice. This builds an ethical–epistemic dilemma that warrants assessment as the presence of CIWs contribute to real‐world consequences and commitment. This study considers the context of CIW growth, and reviews a representative sample of CIWs to draw out key issues for consideration in CIW development. We assess content, function, and use‐case value through a dual approach of a typology and user experience narratives to evaluate the general efficacy of a CIW. The typology reveals strong contrasts in content, complicated interfaces, and an overload of choice making it difficult to converge on a stable outcome. The narratives capture user experience and highlight barriers that include navigation difficulties, jargon laden content, minimal or opaque guidance, and inferred information without context about uncertainty and limits to skill. This illuminates four concerns: (1) the ethics of information provision in a context of real‐world consequences; (2) interfaces that present barriers to achieving robust solutions; (3) weak capacity of both users and providers to identify information of value from the multimodel and multimethod data; and (4) inclusion of data that infer skill. Nonetheless, results provide a positive indication of a community of practice that is still maturing. WIREs Clim Change 2017, 8:e470. doi: 10.1002/wcc.470

This article is categorized under:

Climate Models and Modeling > Knowledge Generation with Models

Assessing Impacts of Climate Change > Scenario Development and Application
The effects of environmental and visitor variables on the behavior of free‐ranging ring‐tailed lemurs (Lemur catta) in captivity
Authors: Collins Courtney , Corkery Ilse , Haigh Amy , McKeown Sean , Quirke Thomas , O'Riordan Ruth
Published: May 2017

The effect of the zoo environment on captive animals is an increasingly studied area of zoo research, with visitor effects and exhibit design recognized as two of the factors that can contribute to animal welfare in captivity. It is known that in some situations, visitors may be stressful to zoo‐housed primates, and this may be compounded by environmental factors such as the weather, the time of day, and zoo husbandry routines. Exhibit design and proximity of the public are also known to influence behavioral response of primates to visitors; however, there is minimal research on free‐ranging zoo animals, even though they are potentially subjected to intense interactions with visitors. The current study explores the effect of the zoo environment, several visitor variables and specific animal–visitor interactions on the behavior of free‐ranging ring‐tailed lemurs (Lemur catta) at Fota Wildlife Park, Ireland. Data were obtained through scan samples collected over 18 months (n = 12,263) and analyzed using a range of statistical tests, including general estimating equations (GEE). Results demonstrate that the free‐ranging lemurs’ behavior at Fota Wildlife Park is affected by season, weather and time of day. Similarities in feeding behavior exist between the free‐ranging group and lemurs in the wild when resources are plentiful. Visitor variables had a limited effect on lemur behavior and behavioral diversity level. Lemurs rarely reacted to visitors when specific interactions were considered. Generally, the results indicate that the ring‐tailed lemurs in this study have adapted well to the zoo environment and habituated to visitors.
Enhanced antimicrobial and anticancer properties of ZnO and TiO2 nanocomposites
Authors: Chakra CH. Shilpa , Rajendar V. , Rao K. Venkateswara , Kumar Mirgender
Published: May 2017

The study describes the antibacterial and anticancer activities of a nanocomposite prepared by mixing zinc oxide and titanium dioxide nanoparticles. The particle mixtures were analyzed by X-ray diffraction, Field emission scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, and dynamic light scattering techniques. Thus, analyzed samples were subject to disc diffusion method at various concentrations to analyze their antibacterial activities against two Gram-positive and two Gram-negative bacteria. The same samples were then analyzed for their anticancer activities on four different cell lines. The results indicate a synergistic effect of the nanocomposite on both antibacterial and anticancer properties when compared to their individual counterparts.
A Structural Approach to the Effects of Fundamental Rights on Legal Transactions in Private Law
Authors: Ondřejek Pavel
Published: May 2017

Horizontal effect of fundamental rights – Legal principles – Dichotomy between private and public law – Systemic or anti-systemic elements in legal orders – Conflict between contractual autonomy and fundamental rights – Coherence in law – Balancing – Cases of permissibility of bank charges in the Czech and German legal systems – General clauses on good morals and good faith in private law
Transmitting and Translating the Excommunication of Elizabeth I
Authors: Muller Aislinn
Published: May 2017

In 1570 Pope Pius V issued the bullRegnans in Excelsis, which excommunicated Queen Elizabeth I, deprived her of her right to rule, and released her subjects from obedience to her. This article attempts to trace the transmission ofRegnans in Excelsisin the English realms during Elizabeth's reign, considering where possible the bull's publication and dispatch to different courts in Europe. It assesses efforts to distribute both publications of the excommunication, in 1570 and 1580, and what the continuity of these efforts suggests about the bull's reception amongst Elizabeth's subjects. By tracing literal translations of the bull and persistent attempts to smuggle it into the English realm, it also argues that Elizabeth's excommunication was of greater importance to her subjects than has previously been supposed.
Translating Feeling: The Bible, Affections and Protestantism in England c.1660–c.1750
Authors: Smith Michael A. L.
Published: May 2017

This article examines the way in which English Protestants of the post-Restoration period translated the affective precepts of the Bible into their own devotional practice. In so doing, it challenges persistent narratives that have understood late seventeenth- and early eighteenth-century religion as languishing under an apparent ‘reaction against enthusiasm’. By examining the language used in the life-writings of English Protestants in the north-west of England c.1660–c.1750, it demonstrates how biblical discourses on feeling were translated into lay and clerical accounts of their devotional practice. Drawing upon the work of Thomas Dixon and Barbara Rosenwein, the article shows the centrality of biblical injunctions to feeling within sermons and personal devotional practice. Moreover, it exhibits the manner in which affective discourses in the Book of Psalms in particular were used and translated into everyday religious experience. The Bible is shown as a text of affective instruction for the individuals discussed here.
Lin Shu's Translation of Shakespeare's Religious Motifs in Twentieth-Century China
Authors: Wong Jenny
Published: May 2017

When Christian values fall into the hands of translators, how are these Christian values represented in a non-religious or areligious target culture? How do the translations reflect the conflicting ideologies of the time and of the individual translators? This article will examine Lin Shu's major translations ofThe Merchant of Venicein early twentieth-century China, an important period when reform of Confucianism encountered imported Western ideals. Close textual analysis of the translation produced by Lin Shu, a Confucian literatus and a reformist, reveals that religious content in English literary works was manipulated, Christian references often being omitted or adapted. This study illustrates the translator's strategies, picking and choosing what to domesticate in the translated work to suit his ideology, and how a society's expectations and ideologies shape the translation product. The analysis offers some perspectives for understanding how the translator's linguistic and religious roles and ideologies shaped the Chinese Shakespeare, and how the religious values were re-presented in early twentieth-century China.
Silk Road Christians and the Translation of Culture in Tang China
Authors: Johnson Scott Fitzgerald
Published: May 2017

This article attempts to analyse the famous ‘Nestorian Monument’ from Xi'an, set up in 781 by Syriac Christians, as a document of cultural translation and integration. Previous scholarship on the monument has tended to privilege either the Syriac or the Chinese sections of the inscription. By combining the two, and by making use of recent advances in the study of Syriac Christians along the Silk Road, this article argues that the Syriac Christians who set up the monument were using their long history, extending from Persia to China, as a means of establishing their community publicly in new political circumstances of China in the 780s. The role of Syriac on this monument was twofold: it signalled to the local Syriac-speaking community their fundamental ties to the world of Persian and central Asian Christianity, while it also allowed, through ideological and linguistic interaction with Chinese, the maintenance of a Syriac Christian identity through the process of translation. The language of Syriac therefore provides the background of a community looking both backward and forward in a foreign, changing cultural environment.
Translating St Alban: Romano-British, Merovingian and Anglo-Saxon Cults
Authors: Laynesmith M. D.
Published: May 2017

This article treats the early medieval cult of St Alban of Verulamium. It explores how, and how far, the cult extended in Britain, France and Germany. As well as crossing geographical boundaries, Alban's relics were also shared among different cultures: British, Anglo-Saxon and Merovingian. The article argues that this resulted in differing appreciations, interpretations and applications of Alban's cult, and that the Gallic contribution to the cult's survival was particularly important.
Medizin und Ökonomie – Freunde oder Feinde?
Authors: Brügger Urs
Published: May 2017

Zusammenfassung. Das Gesundheitswesen boomt. Allerdings neigt das Schweizer Gesundheitssystem zu Überversorgung und Verschwendung. Gleichzeitig besteht in gewissen Gebieten Unterversorgung. Für beide Fehlentwicklungen wird gerne die „Ökonomisierung“ verantwortlich gemacht. Einerseits ist von falschen Anreizen und Kommerzialisierung die Rede, andererseits von übermässigem Sparen und Rationierung. Gesundheit ist keine Ware, wie jede andere. Sie ist eines der wichtigsten Güter überhaupt. Es gibt gute ökonomische Gründe, warum das Gesundheitswesen nicht dem freien Markt überlassen wird. Damit das System auch ohne Marktmechanismus funktioniert, braucht es ökonomische Hilfskonstrukte, wie gesundheitsökonomische Evaluationsstudien und Tarife. Welche medizinischen Leistungen vergütet werden und wie hoch diese Vergütungen sind, ist von grosser Bedeutung. Leider haben diese Instrumente auch unerwünschte Nebenwirkungen. Medizinische Leistungen sollen sich primär an medizinischer Notwendigkeit ausrichten und nicht an wirtschaftlichen Interessen. „Indikationsqualität“ ist eine entscheidende Voraussetzung, um eine Über-, Unter- oder Fehlversorgung zu vermeiden. In einem zweiten Schritt ist es die Aufgabe der Leistungserbringer wirksame Leistungen effizient zu erbringen. Aus diesem Grund haben Ansätze wie „Lean Management“, welche in anderen Industrien längst erfolgreich eingesetzt werden, Eingang ins Gesundheitswesen gefunden. „Value“ im Gesundheitswesen entsteht erst, wenn Patienten die richtige Versorgung erhalten und diese zudem auf effiziente Art und Weise erbracht wird. Erst dann sind die Kriterien „Wirksamkeit, Zweckmässigkeit und Wirtschaftlichkeit“ erfüllt, die das Krankenversicherungsgesetz für die Vergütung von Leistungen vorschreibt. Das ist sowohl im Interesse der Patienten und der Gesellschaft als auch im Sinne der Medizin und Ökonomie.
Atomic-scale age resolution of planetary events
Authors: White L. F. , Darling J. R. , Moser D. E. , Reinhard D. A. , Prosa T. J. , Bullen D. , Olson D. , Larson D. J. , Lawrence D. , Martin I.
Published: May 2017

Resolving the timing of crustal processes and meteorite impact events is central to understanding the formation, evolution and habitability of planetary bodies. However, identifying multi-stage events from complex planetary materials is highly challenging at the length scales of current isotopic techniques. Here we show that accurate U-Pb isotopic analysis of nanoscale domains of baddeleyite can be achieved by atom probe tomography. Within individual crystals of highly shocked baddeleyite from the Sudbury impact structure, three discrete nanostructural domains have been isolated yielding average206Pb/238U ages of 2,436±94 Ma (protolith crystallization) from homogenous-Fe domains, 1,852±45 Ma (impact) from clustered-Fe domains and 1,412±56 Ma (tectonic metamorphism) from planar and subgrain boundary structures. Baddeleyite is a common phase in terrestrial, Martian, Lunar and asteroidal materials, meaning this atomic-scale approach holds great potential in establishing a more accurate chronology of the formation and evolution of planetary crusts.