bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fluorinated Sulfoximines: Preparation, Reactions and Applications
Authors: Shen Xiao , Hu Jinbo 
Published: April 2014

AbstractThe selective incorporation of fluorine atoms or fluorinated moieties into organic molecules has become a “hot” research topic in modern organic chemistry. However, selective and efficient synthesis of organofluorine compounds greatly depends on the development of powerful fluorination or fluoroalkylation reagents and reactions. In this context, the past decade has witnessed rapid research progress in the development of α‐fluoro sulfoximines as versatile fluoroalkylation reagents. Many efficient nucleophilic, electrophilic and radical fluoroalkylation reactions based on α‐fluoro sulfoximine reagents have been developed; among these, several chiral sulfoximine reagents were successfully used in the synthesis of enantiomerically enriched organofluorine compounds. It was found that α‐fluoro sulfoximines show unique chemical behaviour characteristics (such as difluorocarbene and fluoroalkyl radical reactivities) significantly different from those of their non‐fluorinated counterparts. In addition to the rapid development of fluorinated sulfoximines in organic synthesis, research into their application in materials science has also attracted increasing attention. Sulfoximines are important bioactive substances, and more recently the synthesis and application of fluorinated sulfoximines has attracted much attention in life sciences and the pharmaceutical industry. In this microreview we summarize the preparation, reactions and applications of fluorinated sulfoximines (mainly α‐fluoro sulfoximines).
From h to p efficiently: optimal implementation strategies for explicit time‐dependent problems using the spectral/hp element method
Authors: Bolis A. , Cantwell C. D. , Kirby R. M. , Sherwin S. J. 
Published: April 2014

SUMMARYWe investigate the relative performance of a second‐order Adams–Bashforth scheme and second‐order and fourth‐order Runge–Kutta schemes when time stepping a 2D linear advection problem discretised using a spectral/hp element technique for a range of different mesh sizes and polynomial orders. Numerical experiments explore the effects of short (two wavelengths) and long (32 wavelengths) time integration for sets of uniform and non‐uniform meshes. The choice of time‐integration scheme and discretisation together fixes a CFL limit that imposes a restriction on the maximum time step, which can be taken to ensure numerical stability. The number of steps, together with the order of the scheme, affects not only the runtime but also the accuracy of the solution. Through numerical experiments, we systematically highlight the relative effects of spatial resolution and choice of time integration on performance and provide general guidelines on how best to achieve the minimal execution time in order to obtain a prescribed solution accuracy. The significant role played by higher polynomial orders in reducing CPU time while preserving accuracy becomes more evident, especially for uniform meshes, compared with what has been typically considered when studying this type of problem.© 2014. The Authors. International Journal for Numerical Methods in Fluids published by John Wiley & Sons, Ltd.
The ENCODE Project and Perspectives on Pathways
Authors: Tragante Vinicius , Moore Jason H. , Asselbergs Folkert W. 
Published: April 2014

ABSTRACTThe recently completed ENCODE project is a new source of information on metabolic activity, unveiling knowledge about evolution and similarities among species, refuting the myth that most DNA is “junk” and has no actual function. With this expansive resource comes a challenge: integrating these new layers of information into our current knowledge of single‐nucleotide polymorphisms and previously described metabolic pathways with the aim of discovering new genes and pathways related to human diseases and traits. Further, we must determine which computational methods will be most useful in this pursuit. In this paper, we speculate over the possible methods that will emerge in this new, challenging field.
A comparison of nutrient export at two agricultural catchments: insight into the effect of increasing urban land cover in southern Ontario
Authors: Raney Shanel M. , Eimers M. Catherine 
Published: April 2014

AbstractThis study compared concentrations and export of total phosphorus (TP; including dissolved and particulate forms) and nitrogen (N) between quickflow and delayed flow at two adjacent agricultural catchments (Jennings and McLarens Creeks), one of which is undergoing increased urbanization. Annual runoff, frequency of quickflow events in the growing season (GS), and chloride (Cl−) concentrations and export were greater at the more urbanized Jennings Creek. There were only modest differences in TP and total dissolved P between the two catchments, with the largest difference occurring in the GS, when the urbanized Jennings Creek had higher TP concentrations and export. In contrast, the majority of N export was as dissolved inorganic nitrate‐N (NO3−–N), and NO3−–N concentrations and export were consistently greater at the more agricultural McLarens Creek. Particulate P was sensitive to increases in quickflow, with particulate P accounting for approximately 75% of TP export during GS events. In contrast, NO3−–N export was less influenced by hydrologic conditions than P and appears to be delivered to these streams primarily by subsurface flow, which resulted in greater NO3−–N export during delayed flow compared with events at both catchments. Overall, these results suggest that urban cover at Jennings Creek has impacted streamflow with more frequent quickflow events during the GS and substantially higher stream Cl−, although the influence of urban increases at the expense of agricultural land on P and N export was less clear. Copyright © 2014 John Wiley & Sons, Ltd.
Multiscale Quantum‐Classical Simulations of Enzymes
Authors: Doron Dvir , Weitman Michal , Vardi‐Kilshtain Alexandra , Azuri Asaf , Engel Hamutal , Major Dan T. 
Published: April 2014

AbstractEnzymes are remarkably efficient catalysts evolved to perform well‐defined and highly specific chemical transformations. Studying the nature of enzymatic rate enhancements is highly important from several aspects, including the rational design of synthetic catalysts and transition‐state inhibitors. Herein, we describe recent progress in our group in the development of multiscale simulation methods and their application to several enzyme systems. In particular, we describe the use of combined quantum mechanics/molecular mechanics (QM/MM) methods in classical and quantum simulations. The development of various novel path‐integral methods is reviewed. These methods are tailor‐made for enzyme systems, where only a few degrees of freedom involved in the chemistry need to be quantized. The application of the hybrid QM/MM quantum‐classical simulation approach to three case studies is presented. The first case involves proton transfer in nitroalkane oxidase, where the enzyme employs tunneling as a catalytic fine‐tuning tool. The second case presented involves orotidine 5′‐monophosphate decarboxylase, where multidimensional free energy simulations together with kinetic isotope effects are combined in the study of the reaction mechanism. Finally, we discuss the monoterpene cyclase bornyl diphosphate synthase, where non‐statistical dynamics is a key component in enzyme function.
Low‐frequency sonication may alter surface topography of endoprosthetic components and damage articular cartilage without eradicating biofilms completely
Authors: Singh Gurpal , Hameister Rita , Feuerstein Bernd , Awiszus Friedemann , Meyer Heiko , Lohmann Christoph H. 
Published: April 2014

AbstractTwo‐stage exchange arthroplasty is the current standard of care for arthroplasty‐related infections. Reinfection rates up to 30% are reported, and there is significant morbidity for the patient. In cases of failure, arthrodesis or amputation may result. Ultrasonic treatment has the potential to eradicate biofilms and avoid two‐stage exchange arthroplasty. Data in the specific context of arthroplasty infections is scant, and there is debate regarding optimal frequency and intensity of treatment. Surface topography alterations of the endoprosthetic components and damage to adjacent bone and cartilage have not been investigated. We found incomplete biofilm eradication and significant increase in surface roughness (maximum peak‐to‐valley height) of cobalt‐chrome unicondylar knee components as well as reduction in articular cartilage thickness area from 10 retrieved femoral heads after low‐frequency sonication treatment according to manufacturer‐specified recommendations. Our data collectively suggest that sonication treatment for biofilm eradication in arthroplasty infections may not be effective and surface topography alterations may potentially reduce implant longevity. © 2014 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 102B: 1835–1846, 2014.
Subseasonal variations of Indian summer monsoon with special emphasis on drought and excess rainfall years
Authors: Singh P. , Vasudevan V. , Chowdary J. S. , Gnanaseelan C. 
Published: April 2014

ABSTRACTIndian Summer Monsoon Rainfall (ISMR) experiences quasi‐periodic drought and excess rainfall. In this study we examined the contribution of individual month's (June–September) rainfall in the seasonal excess (deficit). Analysis of 110 years (1901–2010) of observed precipitation and 20th century reanalysis data highlights the importance of subseasonal variations of rainfall in modulating Indian summer monsoon. A month which contributes to seasonal excess (deficit) is primarily controlled by large‐scale La Niña (El Niño) forcing but with favourable local conditions from the tropical Indian Ocean. On the other hand excess (deficit) rainfall of an individual month which is not contributing to seasonal excess (deficit) is controlled mainly by the local forcing. Such local forcing however is short lived and does not persist more than a month. Our analysis reveals that June is not contributing considerably to the seasonal excess rainfall in the recent years. On the other hand contribution of September rainfall to the seasonal extremes is more frequent in the recent years. During September enhanced El Niño (La Niña) conditions and the local forcing contribute to the seasonal ISMR deficit (excess). It is important to note that none of the above 110 years experienced excess (deficit) rainfall during all the four monsoon months except 1972. This study advocates the need of subseasonal (or monthly) rainfall prediction for better socio‐economic benefits.
Complex Coacervation of Polyelectrolytes Studied by Spin‐Label EPR Spectroscopy
Authors: Lappan Uwe , Wiesner Brigitte , Scheler Ulrich 
Published: April 2014

Spin‐labeled poly(ethylene‐alt‐maleic acid) (SL‐P(E‐alt‐MA)) with 2.5 mol% spin‐labeled repeat units is prepared to study the interaction of this polyanion with an oppositely charged polyelectrolyte by electron paramagnetic resonance (EPR) spectroscopy. The internal rotation of the spin label and the segmental rotational mobility of the polyanion in aqueous solution are determined by simulating the line shapes of the experimental EPR spectra as a function of temperature. The complex formation of SL‐P(E‐alt‐MA), a weak polyanion, with the strong polycation poly(diallyldimethylammonium chloride) (PDADMAC) is studied, in dependence of the mixing ratio. If the spin‐labeled polyanion is the excess component, the spectrum of a slow‐moving component is superimposed by the spectrum of a fast‐moving component. In the opposite case, the spectra are dominated by a slow‐moving component.
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BCRP Inhibition: from Data Collection to Ligand‐Based Modeling
Authors: Montanari Floriane , Ecker Gerhard F. 
Published: April 2014

AbstractBreast Cancer Resistance Protein (BCRP, gene ABCG2) is an efflux transporter from the ABC transporters family. It is known to be responsible for the multidrug resistance phenomenon observed in some cancers and is also involved in drug‐drug interactions in the liver. Prediction and assessment of inhibition of BCRP is of great interest in the drug development process. This paper presents the largest open dataset currently available for BCRP inhibition, along with the methodology used to compile it. It contains 978 unique compounds with corresponding bioactivities, extracted from 47 studies. The presence of duplicates allowed us to set up thresholds on reported activities to obtain a labelled dataset suitable for learning classification models. Exploratory data analysis and predictive modelling lead to the identification of substructures important for inhibition. We find that the substructures that characterize inhibitors are in line with known SAR relationships of BCRP inhibitors, while the substructures characterizing the non‐inhibitors are novel.
The future development potential of chain haulage technology in longwall mining and an appraisal of its application limitations / Das zukünftige Entwicklungspotenzial der Kettenfördertechnik im Strebbau und eine Abschätzung ihrer Einsatzgrenzen
Authors: Philipp Günther , Çalık Fatih 
Published: April 2014

AbstractThe use of link chains became the decisive success factor in the mechanisation of coal mining in longwall face working. The development of chain technology in recent decades has been characterised by the rapid development of larger chains with more and more compactness and complex geometries. This article discusses potential further steps in development and the limitations of conventional chain technology. The objective of development is to increase conveyor capacity while at the same time improving operational safety. The conveyor capacity is limited by the actual loading cross section achievable and the chain's speed; both these parameters cannot be increased at will. Research relating to the fatigue strength of chains and the management of the required pre‐tension force/slack of return chain indicates that, from the perspective of chain technology, longer longwall mining faces are possible than are mined today.Der Einsatz von Gliederketten wurde bei der Mechanisierung der Gewinnung von Kohle im Strebbau zum entscheidenden Erfolgsfaktor. Die Entwicklung der Kettentechnik in den letzten Jahrzehnten ist gekennzeichnet durch eine rasante Entwicklung größerer Ketten mit immer kompakteren und komplexeren Geometrien. Der vorliegende Beitrag diskutiert mögliche weitere Entwicklungsschritte und die Grenzen der konventionellen Kettentechnik. Ein Ziel der Entwicklungsbemühungen ist die Erhöhung der Förderkapazitäten bei gleichzeitiger Steigerung der Betriebssicherheit. Die Förderkapazität ist durch den tatsächlich realisierbaren Beladungsquerschnitt und die Kettengeschwindigkeit begrenzt; beide sind nicht beliebig zu erhöhen. Untersuchungen zu der Auslegung über die Zeitfestigkeit von Ketten und über die Beherrschung der erforderlichen Vorspannkräfte bzw. Hängkette zeigen, dass aus der Perspektive der Kettentechnik größere Streblängen als bisher möglich sind.
Incat disability score: A critical analysis of its measurement properties
Authors: Breiner Ari , Barnett Carolina , Bril Vera 
Published: April 2014

ABSTRACTBackground: The INCAT (Inflammatory Neuropathy Cause and Treatment) disability score is a measure of activity limitation. It is used frequently as a primary endpoint in inflammatory polyneuropathy clinical trials. A comprehensive critical analysis of its measurement properties has not been performed. Methods: Critical analysis of measurement properties. Results: The INCAT disability score was derived based on items from Guy's Neurological Disability Scale (GNDS), a disability measure intended for application in multiple sclerosis. Strengths of the INCAT score include evaluation of upper and lower limb dysfunction, ease of administration (feasibility), high face validity, and high reliability. Weaknesses of the scale include concerns about methodological quality of validation studies; failure to properly capture activity limitations due to proximal arm weakness, or fatigue; heavy individual item weighting; and poor sensitivity for detection of clinically important change. Conclusions: Although the INCAT scale has been an effective tool in inflammatory polyneuropathy studies, its limitations may warrant development of new scales. Muscle Nerve 50:164–169, 2014
Urological evaluation of patients that had undergone in utero myelomeningocele closure: A prospective assessment at first presentation and early follow‐up. Do their bladder benefit from it?
Authors: Macedo Antonio , Leal Marcela , Rondon Atila , Ortiz Valdemar , Moron Antonio Fernandes , Cavalheiro Sérgio 
Published: April 2014

AimsTo report our data on initial urological presentation after in utero myelomeningocele (MMC) closure.MethodsA prospective urological assessment at first presentation was designed for patients that had undergone in utero MMC closure and referred to our urological facility. The protocol consisted of detailed medical history, renal sonography, voiding cystourethrogram, and urodynamic evaluation.ResultsIn utero MMC closure was performed in 19 patients at gestational age of 25.6 weeks 25–27. Birth occurred at a mean gestational age of 31.8 weeks 26–36. Hyperactive bladder was observed in 89.5% 17/19. Bladder compliance was normal in two cases (10.5%), was markedly reduced in 10 patients (52.6%) and not possible to be determined due to urinary leakage in 7 patients (36.8%). We observed normal bladder capacity in 8 patients (42.1%), reduced in 11 (57.9%), and detrusor‐sphincter dyssynergia in 9 patients (47.4%). Underactive bladder was diagnosed in one case. Clean Intermittent Catheterization was initiated by 11 patients (57.9%) mostly in association with anticholinergics 10/11. Vesicoureteral reflux was found in 5 patients (26.3%) and 9 had pyelonephritis at a mean follow‐up of 5.4 months 2–17.ConclusionsOur data suggested that despite in utero MMC surgery, patients are at risk for bladder abnormal function and renal deterioration and should be aggressively treated, not differently from those operated in the post‐natal term. This study has the merit of being a prospectively set evaluation performed by one investigator, including the urodynamic study. We acknowledge the need of long‐term follow up. Neurourol. Urodynam. 34:461–464, 2015. © 2014 Wiley Periodicals, Inc.
Room Temperature, Metal‐Free Arylation of Aliphatic Alcohols
Authors: Ghosh Raju , Lindstedt Erik , Jalalian Nazli , Olofsson Berit 
Published: April 2014

AbstractDiaryliodonium salts are demonstrated as efficient arylating agents of aliphatic alcohols under metal‐free conditions. The reaction proceeds at room temperature within 90 min to give alkyl aryl ethers in good to excellent yields. Aryl groups with electron‐withdrawing substituents are transferred most efficiently, and unsymmetric iodonium salts give chemoselective arylations. The methodology has been applied to the formal synthesis of butoxycaine.
A novel method for a high‐strength electrospun meta‐aramid nanofiber by microwave treatment
Authors: Oh Hyun Ju , Han Song Hee , Kim Seong Su 
Published: April 2014

ABSTRACTElectrospun nanofibers have attracted great attention as potential reinforcements in composite application due to their high specific surface area, high porosity, and versatility. Because the electrospun nanofibers exhibit relatively low mechanical strength due to low crystallinity and random alignment, many researchers have tried to enhance the mechanical strength through various approaches, such as heat treatment and fiber orientation control. These methods, however, are difficult to control and require the use of high temperatures and sophisticated apparatuses, and high costs. In this study, we investigate a novel microwave technique to fabricate high‐strength electrospun meta‐aramid nanofiber mats. To optimize the microwave irradiation conditions, the electrospun nanofiber was treated at varying levels of moisture and for different irradiation times. Field emission scanning electron microscopy was used to observe the surface morphology of the electrospun nanofiber mats at the different irradiation times. The changes in the crystallinity and thermal properties were investigated using X‐ray diffraction and thermogravimetric analysis measurements. Tensile tests were performed to measure the mechanical strength of the meta‐aramid nanofiber mats with respect to each parameter. As a result, any residual solvents and salts were removed, and the degree of crystallization was dramatically increased by microwave irradiation under wet conditions. These effects led to a 2.8‐fold increase in the tensile strength of the nanofiber mats compared with an untreated mat. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014, 52, 807–814
A systematic review of spousal couple‐based intervention studies for couples coping with cancer: direction for the development of interventions
Authors: Li Qiuping , Loke Alice Yuen 
Published: April 2014

AbstractObjectiveWith the research focus on family caregiving shifting from the individual to the dyadic level, it is suggested that the caregiver‐patient dyad as a unit be the focus and direction of caregiving interventions for families coping with cancer. The objectives in conducting this review were to explore the existing interventions for spousal couples coping with cancer in terms of type of intervention, contents, approach, and outcome measurements; and to identify directions for the development of interventions.MethodsA systematic search of four databases was conducted to identify articles published in English or Chinese from the launch of the databases to March 2013. Studies were located using an electronic search, a manual search, and an author search.ResultsA total of 17 articles were identified and included in this review. These interventions focused mainly on patient caregiving and caregiver self care, and usually lasted for 6 weeks using a face‐to‐face group mode, with follow‐up at around 3 months. The outcome measures can be grouped into three main dimensions: dyadic appraisal, dyadic coping, and dyadic adjustments. Positive outcomes were reported for these interventions, including improvements in communication, dyadic coping, the quality of life of both the patients and their partners, psychosocial distress, sexual functioning, and marital satisfaction.ConclusionsThese findings highlighted the positive outcomes of couple‐based interventions that focus on couples coping with cancer. Future studies on couple‐based interventions should be conducted in different cultures, such as in Asian countries. Collaboration between researchers and clinicians is crucial to ensure the development of effective and accessible supportive interventions targeting couples coping with cancer. Copyright © 2014 John Wiley & Sons, Ltd.