bluuebunny/crossref_metadata_2025_split huggingface dataset:
Deeper Insight into the Six‐Step Domino Reaction of Aldehydes with Malononitrile and Evaluation of Antiviral and Antimalarial Activities of the Obtained Bicyclic Products
Authors: Bock Christina M. , Parameshwarappa Gangajji , Bönisch Simon , Bauer Walter , Hutterer Corina , Leidenberger Maria , Friedrich Oliver , Marschall Manfred , Kappes Barbara , Görling Andreas , Tsogoeva Svetlana B. 
Published: April 2017

AbstractThe straightforward and efficient synthesis of complex aza‐ and carbobicyclic compounds, which are of importance for medicinal chemistry, is a challenge for modern chemical methodology. An unprecedented metal‐free six‐step domino reaction of aldehydes with malononitrile was presented in our previous study to provide, in a single operation, these bicyclic nitrogen‐containing molecules. Presented here is a deeper investigation of this atom‐economical domino process by extending the scope of aldehydes, performing post‐modifications of domino products, applying bifunctional organocatalysts and comprehensive NMR studies of selected domino products. The thermodynamic aspects of the overall reaction are also demonstrated using DFT methods in conjunction with a semi‐empirical treatment of van der Waals interactions. Furthermore, biological studies of seven highly functionalized and artemisinin‐containing domino products against human cytomegalovirus (HCMV) and Plasmodium falciparum 3D7 are presented. Remarkably, in vitro tests against HCMV revealed five domino products to be highly active compounds (EC50 0.071–1.8 μm), outperforming the clinical reference drug ganciclovir (EC50 2.6 μm). Against P. falciparum 3D7, three of the investigated artemisinin‐derived domino products (EC50 0.72–1.8 nm) were more potent than the clinical drug chloroquine (EC50 9.1 nm).
Adolescent girls with asthma have worse asthma control and health‐related quality of life than boys—A population based study
Authors: Stridsman Caroline , Backman Helena , Eklund Britt‐Marie , Rönmark Eva , Hedman Linnea 
Published: April 2017

AbstractBackgroundPopulation‐based studies investigating health‐related quality of life (HRQoL) among asthmatic adolescents are rare. Further, among subjects with asthma, HRQoL may be affected by asthma control and severity.AimTo investigate HRQoL in relation to asthma control and asthma severity among adolescents.MethodAs a part of the population‐based OLIN pediatric study, 266 adolescents with current asthma (14‐15 yr) were identified. N = 247 completed the DISABKIDS HRQoL asthma module, including the domains impact and worry. The Asthma Control Test (ACT) was used and a disease severity score was calculated based on symptoms and medicine use.ResultsThe prevalence of current asthma was 11%. Well‐controlled asthma was reported by 15% of the adolescents, and 53% had partly controlled asthma. The prevalence of uncontrolled asthma was significantly higher among girls than boys (38% vs 25%), and girls also reported lower HRQoL scores. There was a fairly strong correlation between the ACT and DISABKIDS scores. Independent risk factors for low HRQoL impact (a score <67) were female sex (OR 4.66, 95%CI 1.82‐9.54) and decreased ACT scores (1.38, 1.18‐1.62). Risk factors for low HRQoL worry (a score <70) were female sex (3.33, 1.41‐7.86), decreased ACT scores (1.35, 1.16‐1.57), severe asthma (6.23, 1.46‐16.50), and having current eczema (2.68, 1.00‐7.24).ConclusionOnly a minority of the asthmatic adolescents reported well‐controlled asthma, and poor asthma control and female sex were risk factors for low HRQoL. Our results demonstrate that evaluation of asthma control is of great importance for asthma management.
What do farmers' weed control decisions imply about glyphosate resistance? Evidence from surveys of US corn fields
Authors: Wechsler Seth J , McFadden Jonathan R , Smith David J 
Published: April 2017

AbstractBACKGROUNDThe first case of glyphosate‐resistant weeds in the United States was documented in 1998, 2 years after the commercialization of genetically engineered herbicide‐resistant (HR) corn and soybeans. Currently, over 15 glyphosate‐resistant weed species affect US crop production areas. These weeds have the potential to reduce yields, increase costs, and lower farm profitability. The objective of our study is to develop a behavioral model of farmers' weed management decisions and use it to analyze weed resistance to glyphosate in US corn farms.RESULTSOn average, we find that weed control increased US corn yields by 3700 kg ha−1 (worth approximately $US 255 ha−1) in 2005 and 3500 kg ha−1 (worth approximately $US 575 ha−1) in 2010. If glyphosate resistant weeds were absent, glyphosate killed approximately 99% of weeds, on average, when applied at the label rate in HR production systems. Average control was dramatically lower in states where glyphosate resistance was widespread.CONCLUSIONWe find that glyphosate resistance had a significant impact on weed control costs and corn yields of US farmers in 2005 and 2010. Published 2017. This article is a U.S. Government work and is in the public domain in the USA.
Dose reduction and alternatives to the phenol pheromone in monitoring and management of the grass grub Costelytra zealandica
Authors: Harper Aimee R , Unelius C Rikard , Townsend Richard J , Suckling David Maxwell 
Published: April 2017

AbstractBACKGROUNDEndemic New Zealand grass grub Costelytra zealandica is a pest of introduced pasture that uses phenol as a sex pheromone. The pheromone could be used to monitor and manage grass grub populations, but the irritating properties and toxicity of phenol for human handlers, as well as the possible ecotoxicological effects, pose obstacles to the deployment of the pheromone. This study aimed to limit the use of phenol by dose–response studies and investigation into alternative attractants and synergists to phenol.RESULTSNo difference in trap catch was seen across the range of 1–100 mg of phenol, while rates below this (0.001–0.1 mg) caused a large drop in catches. Our results indicated that 1 mg loading in lures was enough to indicate beetle presence over 1 week. 4‐Hydroxybenzaldehyde and p‐cresol proved unattractive in this study, both as single attractants and as synergists with phenol. Phenyl acetate, phenyl benzoate and diphenyl carbonate all formed phenol under hydrolytic conditions to act as successful propheromones, while phenyl acetate was found to be as attractive as phenol on its own.CONCLUSIONThis study described several ways to reduce or avoid the use of phenol in the field while maintaining lure effectiveness. © 2017 Society of Chemical Industry
Photon up‐converting (Yb,Er)2O3 thin films by atomic layer deposition
Authors: Tuomisto Minnea , Giedraityte Zivile , Karppinen Maarit , Lastusaari Mika 
Published: April 2017

We report up‐converting (Yb,Er)2O3 thin films grown with the atomic layer deposition (ALD) technique. The films are crystalline and show a homogeneous morphology with a roughness less than 1 nm for 40 nm thick films. High‐intensity near‐infrared (NIR) to green and red two‐photon up‐conversion emission is obtained with 974 nm excitation through an absorption by Yb3+, followed by a Yb3+‐Er3+ energy transfer and emission from Er3+. The ALD technique promises to be excellent for producing up‐converting films for many applications such as near‐infrared radiation absorbing layers for solar cells and sensors in point‐of‐care biomedical diagnostics.Schematic picture of the ALD‐grown (Yb,Er)2O3 thin film including the up‐conversion emission spectra.
Convective initiation uncertainties without trigger or stochasticity: probabilistic description by the Liouville equation and Bayes' theorem
Authors: Yano Jun‐Ichi , Ouchtar Eïda 
Published: April 2017

Initiation of atmospheric moist convection is often so sudden and unexpected that it is often presumed that a special mechanism called a ‘trigger’ is required in a ‘stochastic’ manner. This article shows, in contrast, that sudden convective initiation can be induced solely by nonlinearity in the generation rate of kinetic energy by buoyancy, which is always present in a convective system. No additional special mechanism is required. Stochasticity is not an indispensable ingredient either.The article demonstrates these points by taking a convective energy‐cycle system describing the evolution of a spectrum of convective mass fluxes truncated into a single deep convective mode. Though this system is highly conceptualized, it is realistic enough to adopt directly as a prognostic closure condition for mass‐flux convection parametrization.By adopting a simple system containing only periodic solutions, furthermore, a simple, important point is made that the prediction uncertainty can grow without any randomness, chaos or irregularity in a given system. Even without any of those elements, the uncertainty for convective initiation increases with time, but associated with a periodic modulation following the convective cycle. These tendencies in the uncertainty growth are shown explicitly by time‐integrating the probability of the convective system using the Liouville equation. Bayes' theorem leads further to the probability for the timing of convective initiation.
Current development of noncollinear electronic structure theory
Authors: Goings Joshua J. , Egidi Franco , Li Xiaosong 
Published: April 2017

AbstractIn this Perspective, we review recent developments in noncollinear electronic structure theory. After a brief historical overview of studies into broken symmetry wave functions, we show that noncollinear wave functions are necessary for studying spin and magnetic phenomena on account of spin‐symmetry breaking terms in the Hamiltonian. Recent developments applying noncollinear electronic structure theory to magnetization dynamics, spin dynamics, and spin‐orbit coupling in excited state properties are showcased. We also discuss some recent developments in noncollinear density functional theory. Finally, we comment on the future of noncollinear electronic structure theory.
Micelles of the chiral biocompatible surfactant (1R,2S)‐dodecyl(2‐hydroxy‐1‐methyl‐2‐phenylethyl)dimethylammonium bromide (DMEB): molecular dynamics and fragmentation patterns in the gas phase
Authors: Bongiorno David , Indelicato Serena , Ceraulo Leopoldo , Perricone Ugo , Calabrese Valentina , Almerico Anna Maria , Turco Liveri Vincenzo , Tutone Marco 
Published: April 2017

RationaleThe study of self‐assembly processes of surfactant molecules in the gas phase is of great interest for several theoretical and technological reasons related to their possible exploitation as drug carriers, protein shields and cleaning agents in the gas phase.MethodsThe stability and fragmentation patterns of singly and multiply charged (either positively or negatively) aggregates of the surfactant (1R,2S)‐dodecyl(2‐hydroxy‐1‐methyl‐2‐phenylethyl)dimethyl ammonium bromide (DMEB) in the gas phase have been studied by ion mobility mass spectrometry and tandem mass spectrometry. Molecular dynamics (MD) simulations of positively and negatively singly and multiply charged DMEB aggregates have been performed to obtain structural and energetics information. Finally, in order to ascertain some clues on the DMEB growth mechanism, quantum mechanics calculations were carried out.ResultsIt has been evidenced that positively and negatively singly charged aggregates at low collision energy decompose preferentially by loss of only one DMEB molecule. Increasing the collision energy, the loss of neutrals becomes increasingly abundant. Multiply charged DMEB aggregates are unstable and decompose forming singly charged monomers or dimers. MD simulations show reverse micelle‐like structures with polar heads somewhat segregated into the aggregate interior. Finally, a good correlation between experimental and calculated collisional cross sections (CCS) was found.ConclusionsThe fragmentation pathways of DMEB charged species evidenced for singly charged aggregates exhibit features similar to that of other detergent aggregates, but multiply charged aggregates showed a system‐specific behavior. QM calculations on the optimized structures (21+, 31+, 11– and 21–) indicate that the most determinant interactions are due to an OH‐‐‐Br hydrogen bonding that is also involved in the link between monomeric DMEB units. The MD models gave CCS values in good agreement with experimental ones, evidenced by a less strict reverse micelle‐like structure and a reasonably spread bromine anion distribution Copyright © 2017 John Wiley & Sons, Ltd.
Polarizable force field development for lipids and their efficient applications in membrane proteins
Authors: Chu Huiying , Cao Liaoran , Peng Xiangda , Li Guohui 
Published: April 2017

Polarizable force fields have been developed due to the intrinsic problem of additive force fields in modeling electrostatic interactions. Because of the capability to accurately describe the behavior of systems with significant changes in their electrostatic environments, polarizable force fields might be a decent tool to study membrane‐related systems, such as lipid bilayers, though not so much progresses have been made. In this overview article we described the developments of a variety of polarizable force fields, including the corresponding theories, benchmark examples, and more specifically we were focused on the applications on lipid membranes. WIREs Comput Mol Sci 2017, 7:e1312. doi: 10.1002/wcms.1312This article is categorized under:

Structure and Mechanism > Computational Biochemistry and Biophysics
Philip Pullman
Authors: Butler Catherine 
Published: April 2017

Philip Pullman's His Dark Materials trilogy is a worldwide classic of modern literature for both children and adults. Challenging in its intellectual scope, ambitious scale and range of literary reference, it is also hugely controversial due to its critique of organised religion.
This collection of original essays by an international team of distinguished scholars assesses Pullman's achievement and introduces readers to some of the key debates surrounding His Dark Materials. Covering topics such as religion, gender, childhood and scientific enquiry, the volume also discusses the Hollywood film of the first book and features a new interview with Pullman himself.
Indwelling Urinary Catheters: A Pathway to Health Care‐Associated Infections
Authors: Clayton Judith L. 
Published: April 2017

AbstractWhen a urinary catheter is not inserted using proper technique, becomes unclean, or remains in place for too long, microorganisms can travel through the catheter lumen or along the outside of the catheter and infect the bladder or kidneys, resulting in a catheter‐associated urinary tract infection (CAUTI). Urinary tract infections resulting from catheter use are one of the most common health care–associated infections. The insertion of a urinary catheter is considered to be routine care. Improving practices of placement and removal of urinary catheters requires education aimed at changing the habits of nurses and physicians. Clinicians should follow evidence‐based guidelines, including using aseptic technique for site preparation and supplies and limiting use and duration of the placement of urinary catheters. Perioperative personnel need to be aware of the risks of catheterization and take steps to prevent CAUTIs. This article discusses CAUTIs, including causes and strategies for prevention.
Postoperative Distress of Orthopedic Ambulatory Surgery Patients
Authors: Odom‐Forren Jan , Reed Deborah B. , Rush Carrell 
Published: April 2017

AbstractPatients who undergo orthopedic ambulatory surgery have reported high levels of symptom distress during recovery at home. Content analysis of this qualitative descriptive study identified techniques of symptom management that effectively reduce postoperative symptom distress after orthopedic ambulatory surgery and provided insight into facilitators and barriers to postsurgery self‐management. Focus groups consisted of 19 patients and caregivers recruited from a university orthopedic surgery office. The authors identified the common themes as distressing symptoms and consequences of surgery, management of symptoms, and self‐management facilitators and barriers. Participants in our study noted the lack of continuity of care after discharge and wanted to know the realities of symptoms and receive more detailed information from care providers on how to self‐manage symptoms. Nurses involved in the care of these patients should focus not only on short‐term recovery, but on preparing patients to manage sustained recovery issues at home.
Different yet similar? Prisoners versus psychiatric patients – A comparison of their mental health
Authors: Otte S. , Vasic N. , Nigel S. , Streb J. , Ross T. , Spitzer C. , Grabe H.J. , Dudeck M. 
Published: April 2017

AbstractBackground:Previous research indicates that prisoners have severe psychological distress. To assess their distress level and potential need for treatment, the present study compared the subjective psychological distress of long- and short-term prisoners with that of psychiatric and forensic patients.Methods:Long- (n = 98) and short-term prisoners (n = 94) and forensic (n = 102) and psychiatric (n = 199) patients completed the German versions of the Symptom Checklist Revised (SCL-90-R) and Brief Symptom Inventory (BSI).Results:In general, long-term prisoners showed the same level of mental distress as psychiatric patients and more than that reported by forensic patients. Short-term prisoners reported the least level of distress. Long- but not short-term prisoners showed clinically significant results on the scales for depression, paranoid ideation, and psychosis.Conclusions:The improvements in psychiatric treatment for inmates demanded by many stakeholders need to differentiate between long- and short-term prisoners. Because depression seems to cause the most psychological distress among inmates, suicide prevention seems to be an important issue in prisons.
Sonic methods for measuring crystal orientation fabric in ice, and results from the West Antarctic ice sheet (WAIS) Divide
Authors: KLUSKIEWICZ DAN , WADDINGTON EDWIN D. , ANANDAKRISHNAN SRIDHAR , VOIGT DONALD E. , MATSUOKA KENICHI , McCARTHY MICHAEL P. 
Published: April 2017

ABSTRACTWe describe methods for measuring crystal orientation fabric with sonic waves in an ice core borehole, with special attention paid to vertical-girdle fabrics that are prevalent at the WAIS Divide. The speed of vertically propagating compressional waves in ice is influenced by vertical clustering of the ice crystal c-axes. Shear-wave speeds – particularly the speed separation between fast and slow shear polarizations – are sensitive to azimuthal anisotropy. Sonic data from the WAIS Divide complement thin-section measurements of fabric. Thin sections show a steady transition to strong girdle fabrics in the upper 2000 m of ice, followed by a transition to vertical-pole fabrics below 2500 m depth. Compressional-wave sonic data are inconclusive in the upper ice, due to noise, as well as the method's inherent insensitivity to girdle fabrics. Compared with available thin sections, sonic data provide better resolution of the transition to pole fabrics below 2500 m, notably including an abrupt increase in vertical clustering near 3000 m. Our compressional-wave measurements resolve fabric changes occurring over depth ranges of a few meters that cannot be inferred from available thin sections, but are sensitive only to zenithal anisotropy. Future logging tools should be designed to measure shear waves in addition to compressional waves, especially for logging in regions where ice flow patterns favor the development of girdle fabrics.
PKS 1954–388: RadioAstron Detection on 80,000 km Baselines and Multiwavelength Observations
Authors: Edwards P. G. , Kovalev Y. Y. , Ojha R. , An H. , Bignall H. , Carpenter B. , Hovatta T. , Stevens J. , Voytsik P. , Andrianov A.S. , Dutka M. , Hase H. , Horiuchi S. , Jauncey D. L. , Kadler M. , Lisakov M. , Lovell J. E. J. , McCallum J. , Müller C. , Phillips C. , Plötz C. , Quick J. , Reynolds C. , Schulz R. , Sokolovsky K. V. , Tzioumis A. K. , Zuga V. 
Published: April 2017

AbstractWe present results from a multiwavelength study of the blazar PKS 1954–388 at radio, UV, X-ray, and gamma-ray energies. A RadioAstron observation at 1.66 GHz in June 2012 resulted in the detection of interferometric fringes on baselines of 6.2 Earth-diameters. This suggests a source frame brightness temperature of greater than 2 × 1012 K, well in excess of both equipartition and inverse Compton limits and implying the existence of Doppler boosting in the core. An 8.4-GHz TANAMI VLBI image, made less than a month after the RadioAstron observations, is consistent with a previously reported superluminal motion for a jet component. Flux density monitoring with the Australia Telescope Compact Array confirms previous evidence for long-term variability that increases with observing frequency. A search for more rapid variability revealed no evidence for significant day-scale flux density variation. The ATCA light-curve reveals a strong radio flare beginning in late 2013, which peaks higher, and earlier, at higher frequencies. Comparison with the Fermi gamma-ray light-curve indicates this followed ~ 9 months after the start of a prolonged gamma-ray high-state—a radio lag comparable to that seen in other blazars. The multiwavelength data are combined to derive a Spectral Energy Distribution, which is fitted by a one-zone synchrotron-self-Compton (SSC) model with the addition of external Compton (EC) emission.
Risk factors for prelacteal feeding in sub-Saharan Africa: a multilevel analysis of population data from twenty-two countries
Authors: Berde Anselm S , Ozcebe Hilal 
Published: April 2017

AbstractObjectiveTo examine the risk factors of prelacteal feeding (PLF) among mothers in sub-Saharan Africa (SSA).DesignWe pooled data from Demographic and Health Surveys in twenty-two SSA countries. The key outcome variable was PLF. A multilevel logistic regression model was used to explore factors associated with PLF.SettingDemographic and Health Surveys in twenty-two SSA countries.SubjectsMother–baby pairs (n 95348).ResultsPrevalence of PLF in SSA was 32·2 %. Plain water (22·1 %), milk other than breast milk (5·0 %) and sugar or glucose water (4·1 %) were the predominant prelacteal feeds. In the multivariable analysis, mothers who had caesarean section delivery had 2·25 times the odds of giving prelacteal feeds compared with mothers who had spontaneous vaginal delivery (adjusted OR=2·25; 95 % CI 2·06, 2·46). Other factors that were significantly associated with increased likelihood of PLF were mother’s lower educational status, first birth rank, fourth or above birth rank with preceding birth interval less than or equal to 24 months, lower number of antenatal care visits, home delivery, multiple birth, male infant, as well as having an average or small sized baby at birth. Mothers aged 20–34 years were less likely to give prelacteal feeds compared with mothers aged ≤19 years. Belonging to the second, middle or fourth wealth quintile was associated with lower likelihood of PLF compared with the highest quintile.ConclusionsTo achieve optimal breast-feeding, there is a need to discourage breast-feeding practices such as PLF. Breast-feeding promotion programmes should target the at-risk sub-population groups discovered in our study.