bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fluorine‐Containing 6,7‐Dialkoxybiaryl‐Based Inhibitors for Phosphodiesterase 10 A: Synthesis and in vitro Evaluation of Inhibitory Potency, Selectivity, and Metabolism
Authors: Schwan Gregor , Barbar Asskar Ghadir , Höfgen Norbert , Kubicova Lenka , Funke Uta , Egerland Ute , Zahn Michael , Nieber Karen , Scheunemann Matthias , Sträter Norbert , Brust Peter , Briel Detlef 
Published: April 2014

AbstractBased on the potent phosphodiesterase 10 A (PDE10A) inhibitor PQ‐10, we synthesized 32 derivatives to determine relationships between their molecular structure and binding properties. Their roles as potential positron emission tomography (PET) ligands were evaluated, as well as their inhibitory potency toward PDE10A and other PDEs, and their metabolic stability was determined in vitro. According to our findings, halo‐alkyl substituents at position 2 of the quinazoline moiety and/or halo‐alkyloxy substituents at positions 6 or 7 affect not only the compounds′ affinity, but also their selectivity toward PDE10A. As a result of substituting the methoxy group for a monofluoroethoxy or difluoroethoxy group at position 6 of the quinazoline ring, the selectivity for PDE10A over PDE3A increased. The same result was obtained by 6,7‐difluoride substitution on the quinoxaline moiety. Finally, fluorinated compounds (R)‐7‐(fluoromethoxy)‐6‐methoxy‐4‐(3‐(quinoxaline‐2‐yloxy)pyrrolidine‐1‐yl)quinazoline (16 a), 19 a–d, (R)‐tert‐butyl‐3‐(6‐fluoroquinoxalin‐2‐yloxy)pyrrolidine‐1‐carboxylate (29), and 35 (IC50 PDE10A 11–65 nM) showed the highest inhibitory potential. Further, fluoroethoxy substitution at position 7 of the quinazoline ring improved metabolic stability over that of the lead structure PQ‐10.
The Discovery of Potent Nonstructural Protein 5A (NS5A) Inhibitors with a Unique Resistance Profile—Part 1
Authors: Tran Thien Duc , Wakenhut Florian , Pickford Chris , Shaw Stephen , Westby Mike , Smith‐Burchnell Caroline , Watson Lesa , Paradowski Michael , Milbank Jared , Brimage Rebecca A. , Halstead Rebecca , Glen Rebecca , Wilson Craig P. , Adam Fiona , Hay Duncan , Chiva Jean‐Yves , Nichols Carly , Blakemore David C. , Gardner Iain , Dayal Satish , Pike Andrew , Webster Rob , Pryde David C. 
Published: April 2014

AbstractNonstructural protein 5A (NS5A) represents a novel target for the treatment of hepatitis C virus (HCV). Daclatasvir, recently reported by Bristol–Myers–Squibb, is a potent NS5A inhibitor currently under investigation in phase 3 clinical trials. While the performance of daclatasvir has been impressive, the emergence of resistance could prove problematic and as such, improved analogues are being sought. By varying the biphenyl‐imidazole unit of daclatasvir, novel inhibitors of HCV NS5A were identified with an improved resistance profile against mutant strains of the virus while retaining the picomolar potency of daclatasvir. One compound in particular, methyl ((S)‐1‐((S)‐2‐(4‐(4‐(6‐(2‐((S)‐1‐((methoxycarbonyl)‐L‐valyl)pyrrolidin‐2‐yl)‐1H‐imidazol‐5‐yl)quinoxalin‐2‐yl)phenyl)‐1H‐imidazol‐2‐yl)pyrrolidin‐1‐yl)‐3‐methyl‐1‐oxobutan‐2‐yl)carbamate (17), exhibited very promising activity and showed good absorption and a long predicted human pharmacokinetic half‐life. This compound represents a promising lead that warrants further evaluation.
Parallel simulation of high‐dimensional American option pricing based on CPU versus MIC
Authors: Hu Yonghong , Li Qiang , Cao Zongyan , Wang Jue 
Published: April 2014

SummaryAmerican option pricing is a high‐dimensional problem, and its computational challenges have attracted significant attention. We examine this problem using a stochastic mesh method enhanced with bias reduction within the classic Black–Scholes framework. We present Many Integrated Core (MIC) parallelization and acceleration techniques, which result in significant numerical acceleration for large‐scale simulations. In particular, we observe speed‐ups of 21‐fold and 28‐fold for CPU and MIC, respectively, over conventional means. Convergence performance is also examined. Copyright © 2014 John Wiley & Sons, Ltd.
Coronene Encapsulation in Single‐Walled Carbon Nanotubes: Stacked Columns, Peapods, and Nanoribbons
Authors: Anoshkin Ilya V. , Talyzin Alexandr V. , Nasibulin Albert G. , Krasheninnikov Arkady V. , Jiang Hua , Nieminen Risto M. , Kauppinen Esko I. 
Published: April 2014

AbstractEncapsulation of coronene inside single‐walled carbon nanotubes (SWNTs) was studied under various conditions. Under high vacuum, two main types of molecular encapsulation were observed by using transmission electron microscopy: coronene dimers and molecular stacking columns perpendicular or tilted (45–60°) with regard to the axis of the SWNTs. A relatively small number of short nanoribbons or polymerized coronene molecular chains were observed. However, experiments performed under an argon atmosphere (0.17 MPa) revealed reactions between the coronene molecules and the formation of hydrogen‐terminated graphene nanoribbons. It was also observed that the morphology of the encapsulated products depend on the diameter of the SWNTs. The experimental results are explained by using density functional theory calculations through the energies of the coronene molecules inside the SWNTs, which depend on the orientation of the molecules and the diameter of the tubes.
Influence of Plasma‐Neutral Collisions on Probe Measurements in Atmospheric Pressure Plasmas
Authors: Ezumi N. , Takahashi K. , Yoshida T. , Hatada Y. , Hayashi Y. , Uchiyama C. , Iio S. , Sawada K. , Ohno N. , Kiss'ovski Zh. 
Published: April 2014

AbstractWe report on the influence of plasma‐neutral collisions in the sheath in front of a probe electrode based on the results of particle‐in‐cell simulations. The simulated space potential profiles indicate that the sheath potential drops with increasing neutral gas pressure Pn. According to collisionless theory, the apparent electron temperature is three times higher than that corresponding to the collisionless case at Pn = 0.1 Torr. To explain the deep negative potential at high Pn, the ion reduction factor β for the ion flux is proposed. It is found that β is related to the increased potential drop, however, it is difficult to explain the simulation results quantitatively when only elastic collision between ions and neutral particles are taken into account. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
On Negative Slope of Probe Characteristics in Magnetized Plasmas
Authors: Mihaila I. , Costea S. , Costin C. , Popa G. 
Published: April 2014

AbstractIn the present contribution, experimental and numerical simulation results are presented on the influence of the electrons reflected by the insulator shaft of the probe on both probe characteristic and local disturbance produced by these electrons within relatively strong magnetized plasmas. The reduction mechanism of the electron component of the probe characteristic with increasing the magnetic field strength can also be investigated by the new experimental setup.Both electron current intensity increase and diminish of the negative slope region of the current‐voltage characteristics are explained based on the electrons kinetics near the probe. Essentially, the explanation is based on the idea that slow electrons with kinetic energy lower than eVf, where Vf is the floating potential of any surface in contact with the local plasma, are reflected. Consequently, magnetized electrons moving along the magnetic field lines close and parallel to the probe surface, but still not collected by the positive bias of the probe, are reflected by the floating potential of the dielectric shaft surface. Consequently, both reflection and possible collision process increase the probability for electrons collection by the probe leading to an increase of the electron saturation current intensity followed by negative slope as negative resistance predicted by adiabatic‐limit approximation proposed by Laframboise and Rubinstein. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The Plasma Stopping Power Velocity Moment Diagnostics
Authors: Arkhipov Yu. V. , Ashikbayeva A. B. , Askaruly A. , Dubovtsev D. , Tkachenko I. M. 
Published: April 2014

AbstractWe report on a development of an alternative method of HED plasma diagnostics using the ideas of the method of moments [I.M. Tkachenko, J. Ortner, and J. Alcober, J. de Physique IV 10, 195 (2000)]. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Optimal surveillance strategy for invasive species management when surveys stop after detection
Authors: Guillera‐Arroita Gurutzeta , Hauser Cindy E. , McCarthy Michael A. 
Published: April 2014

AbstractInvasive species are a cause for concern in natural and economic systems and require both monitoring and management. There is a trade‐off between the amount of resources spent on surveying for the species and conducting early management of occupied sites, and the resources that are ultimately spent in delayed management at sites where the species was present but undetected. Previous work addressed this optimal resource allocation problem assuming that surveys continue despite detection until the initially planned survey effort is consumed. However, a more realistic scenario is often that surveys stop after detection (i.e., follow a “removal” sampling design) and then management begins. Such an approach will indicate a different optimal survey design and can be expected to be more efficient. We analyze this case and compare the expected efficiency of invasive species management programs under both survey methods. We also evaluate the impact of mis‐specifying the type of sampling approach during the program design phase. We derive analytical expressions that optimize resource allocation between monitoring and management in surveillance programs when surveys stop after detection. We do this under a scenario of unconstrained resources and scenarios where survey budget is constrained. The efficiency of surveillance programs is greater if a “removal survey” design is used, with larger gains obtained when savings from early detection are high, occupancy is high, and survey costs are not much lower than early management costs at a site. Designing a surveillance program disregarding that surveys stop after detection can result in an efficiency loss. Our results help guide the design of future surveillance programs for invasive species. Addressing program design within a decision‐theoretic framework can lead to a better use of available resources. We show how species prevalence, its detectability, and the benefits derived from early detection can be considered.
Enhancing Canadian‐German partnerships in the mining industry
Authors: Schmidt Christopher , Ermolaeva Alexandra 
Published: April 2014

AbstractThe German industry is highly dependent on imports of metals and industrial minerals. The Canadian mineral resources market offers long term resource supply security that Germany needs, especially for strategic metals. Germany, in return, provides market‐leading equipment and specialty services that can help to meet the challenges of the Canadian mining industry today. On the initiative and with funding of the Federal Ministry for Economic Affairs and Energy, the Canadian German Chamber of Industry and Commerce Inc. in 2012 established a Competence Centre for Mining and Mineral Resources to foster business relationships between Canada and Germany in the mining sector.
A pseudospectral method for nonlinear Duffing equation involving both integral and non‐integral forcing terms
Authors: Saadatmandi Abbas , Mashhadi‐Fini Fateme 
Published: April 2014

AbstractThe Legendre pseudospectral method is developed for the numerical solution of nonlinear Duffing equation involving both integral and non‐integral forcing terms. By using differentiation matrix, the problem is reduced to the solution of a system of algebraic equations. The method is general, easy to implement, and yields very accurate results. Numerical experiments are presented to demonstrate the accuracy and the efficiency of the proposed computational procedure. Copyright © 2014 John Wiley & Sons, Ltd.
A mixed ODE–PDE model for vehicular traffic
Authors: Colombo Rinaldo M. , Marcellini Francesca 
Published: April 2014

AbstractWe present a traffic flow model consisting of a gluing between the Lighthill–Whitham and Richards macroscopic model with a first‐order microscopic following the leader model. The basic analytical properties of this model are investigated. Existence and uniqueness are proved, as well as the basic estimates on the dependence of solutions from the initial data. Moreover, numerical integrations show some qualitative features of the model, in particular the transfer of information among regions where the different models are used. Copyright © 2014 John Wiley & Sons, Ltd.
Twelve‐month prevalence, comorbidity and correlates of mental disorders in Germany: the Mental Health Module of the German Health Interview and Examination Survey for Adults (DEGS1‐MH)
Authors: Jacobi Frank , Höfler Michael , Siegert Jens , Mack Simon , Gerschler Anja , Scholl Lucie , Busch Markus A. , Hapke Ulfert , Maske Ulrike , Seiffert Ingeburg , Gaebel Wolfgang , Maier Wolfgang , Wagner Michael , Zielasek Jürgen , Wittchen Hans‐Ulrich 
Published: April 2014

AbstractThis paper provides up to date prevalence estimates of mental disorders in Germany derived from a national survey (German Health Interview and Examination Survey for Adults, Mental Health Module [DEGS1‐MH]). A nationally representative sample (N = 5318) of the adult (18–79) population was examined by clinically trained interviewers with a modified version of the Composite International Diagnostic Interview (DEGS‐CIDI) to assess symptoms, syndromes and diagnoses according to DSM‐IV‐TR (25 diagnoses covered). Of the participants 27.7% met criteria for at least one mental disorder during the past 12 months, among them 44% with more than one disorder and 22% with three or more diagnoses. Most frequent were anxiety (15.3%), mood (9.3%) and substance use disorders (5.7%). Overall rates for mental disorders were substantially higher in women (33% versus 22% in men), younger age group (18–34: 37% versus 20% in age group 65–79), when living without a partner (37% versus 26% with partnership) or with low (38%) versus high socio‐economic status (22%). High degree of urbanization (> 500,000 inhabitants versus < 20,000) was associated with elevated rates of psychotic (5.2% versus 2.5%) and mood disorders (13.9% versus 7.8%). The findings confirm that almost one third of the general population is affected by mental disorders and inform about subsets in the population who are particularly affected. Copyright © 2014 John Wiley & Sons, Ltd.
Segmenting nonprofit stakeholders to enable successful relationship marketing: a review
Authors: Rupp Christine , Kern Sarah , Helmig Bernd 
Published: April 2014

When establishing relationships with stakeholders, nonprofit organizations must define appropriate target groups to allocate resources purposively. This paper explicates that link by reviewing the literature on nonprofit stakeholder segmentation and by discussing whether stakeholder segmentation is perceived as a prerequisite of successful relationship marketing by nonprofit researchers.
We develop two conceptual dimensions of nonprofit stakeholder segmentation: the stakeholders segmented and the segmentation criteria used. A systematic database and journal search yielded 53 papers, categorized according to these two dimensions. The studies are described briefly, and the relevance of the relationship marketing concept is examined and discussed. Several research gaps emerge from this review, leading to propositions for further research. Copyright © 2014 John Wiley & Sons, Ltd.
Influence of Channel Morphology and Flow Regime on Larval Drift of Pallid Sturgeon in the Lower Missouri River
Authors: Erwin S. O. , Jacobson R. B. 
Published: April 2014

AbstractThe transition from drifting free embryo to exogenously feeding larvae has been identified as a potential life‐stage bottleneck for the endangered Missouri River pallid sturgeon. Previous studies have indicated that river regulation and fragmentation may contribute to the mortality of larval pallid sturgeon by reducing the extent of free‐flowing river available to free embryos to complete ontogenetic development. Calculations of total drift distance based on mean velocity, however, do not address the potential for complex channels and flow patterns to increase retention or longitudinal dispersion of free embryos. We use a one‐dimensional advection–dispersion model to estimate total drift distance and employ the longitudinal dispersion coefficient as a metric to quantify the tendency towards dispersion or retention of passively drifting larvae. We describe the effects of different styles of channel morphology on larval dispersion and consider the implications of flow regime modifications on retention of free embryos within the Lower Missouri River. The results illustrate the complex interactions of local morphology, engineered structures, and hydraulics that determine patterns of dispersion in riverine environments and inform how changes to channel morphology and flow regime may alter dispersion of drifting organisms. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.
Location‐preserved contention‐based routing in vehicular ad hoc networks
Authors: Yang Qing , Lim Alvin , Ruan Xiaojun , Qin Xiao , Kim Dongjin 
Published: April 2014

AbstractLocation privacy protection in vehicular ad hoc networks considers preserving two types of information: the locations and identifications of users. However, existing solutions, which either replace identifications by pseudonyms or hide locations in areas, cannot be directly applied to geographic routing protocols because they degrade network performance. To address this issue, we proposed a location‐preserved contention (LPC) based routing protocol, in which greedy forwarding is achieved using dummy distance to the destination information instead of users’ true locations. Unlike the contention‐based forwarding protocol, the number of duplicated responses in LPC can be reduced by adjusting the parameterα, which is a timer scaling factor. To quantify the efficiency of location privacy protection, an entropy‐based analytical method is proposed. LPC is compared with existing routing and location privacy protection protocols in simulations. Results show that LPC provides 11.7% better network performance and a higher level of location privacy protection than the second best protocol. Copyright © 2014 John Wiley & Sons, Ltd.
On the effect of paper plasticity in calenders
Authors: Eckstein M. , Hagedorn P. 
Published: April 2014

AbstractThe manufacturing process of paper machines consists of several steps to produce high quality papers. This is done by sequentially lined‐up machines including the head box, the drying sections, the finishing part and the wrapping systems. In the finishing part, the rollers of the paper calender compress the fibrous material involving viscoelastic and plastic deformations. Modern calenders are composed of several roller pairs, each consisting of a soft and a hard roller. The homogenization of the paper density and the refinement of the paper surface is achieved by the compression in the roller pairs. While very high values for the plastic strain occur in the first roller pair, the plastification decreases for the subsequent pairs. Therefore, the force distribution and the occurring vibrations can deviate significantly between the roller pairs. Two main vibration problems are observed in paper calenders caused by the contact and the orthotropic behavior of the paper: wear‐induced corrugation on the surface of the soft rollers and sudden instabilities going along with high vibration amplitudes. In this paper the main focus is placed on a simplified modeling of the paper plastification during the calendering process. The restoring forces are non‐smooth due to the plasticity and additional considerations have to be included for the derivation of the stability problem.
Development of an Automated Multi‐Injection Shotgun Lipidomics Approach Using a Triple Quadrupole Mass Spectrometer
Authors: Bowden John A. , Bangma Jackie T. , Kucklick John R. 
Published: April 2014

AbstractShotgun lipidomics is a well‐suited approach to monitor lipid alterations due to its ability to scan for varying lipid types on a global, class and individual species level. However, the ability to perform high‐throughput shotgun lipidomics has remained challenging due to time‐consuming data processing and hardware limitations. To increase the throughput nature of shotgun lipidomics, an automated shotgun lipidomics approach is described utilizing conventional low flow gradient liquid chromatography (LC) analysis (post‐injection) coupled with multiple sample injections per sample (on a lipid scan per injection basis). The proposed automated multi‐injection approach resulted in a reproducible lipid scanning period of 2.5 min (in a 4.5 min total data acquisition period), thereby providing a sufficient scanning period for performing either mass spectrometric or tandem mass spectrometric analyses. In addition to being simple, robust and reproducible, this approach was also constructed to be cost‐effective by using common LC instrumentation and customizable as the data acquisition period can be tailored to perform different scan types, period lengths and scan numbers. Combined with a strategy to create multiple lipid‐specific aliquots per sample, the overall approach provides a simple and efficient platform to perform high‐throughput lipid profiling.
Gas Chromatography with Flame Ionization Detection of 1,4‐Dioxane in Palm‐Based Fatty Alcohol Ethoxylates
Authors: Tay Bonnie Yen Ping , Maurad Zulina , Muhammad Halimah 
Published: April 2014

AbstractDuring the ethoxylation of fatty alcohol, 1,4‐dioxane, a toxic by‐product may be formed. A simple and rapid method using gas chromatography with a flame ionization detector was developed for detection of 1,4‐dioxane in commercial palm‐based fatty alcohol ethoxylate (FAEO). The method involved spiking the 1,4‐dioxane into FAEO samples, and directly injecting the spiked samples into GC with no clean‐up steps. The method was validated in terms of linearity, accuracy, intra‐day precision and inter‐day precision, selectivity, limit of detection and limit of quantification. In terms of linearity, a calibration curve with a correlation coefficient of 0.9999 was obtained. The accuracy of the method was indicated by recovery obtained for spiked 1,4‐dioxane samples at 5 levels of spiking, i.e. at 30, 60, 100, 200 and 500 μg/g, where recoveries were within 99–105 % with relative standard deviation (RSD) of <4.0 %. The RSD values of the intra‐day and inter‐day precision were <1.0 %. The limit of detection and quantification was 10 and 30 μg/g, respectively. The selectivity of the method was indicated by its ability to analyze commercial FAEO samples with different average moles of ethylene oxide (EO). The GC profiles of these FAEO with varying numbers of moles of EO were similar, and there were no other peaks interfering with the 1,4‐dioxane peak.