bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effects of Renal Impairment and Hepatic Impairment on the Pharmacokinetics of Hydrocodone After Administration of a Hydrocodone Extended‐Release Tablet Formulated With Abuse‐Deterrence Technology
Authors: Darwish Mona , Yang Ronghua , Tracewell William , Robertson Philmore , Bond Mary 
Published: October 2015

AbstractTwo open‐label, single‐dose, parallel‐group studies assessed effects of renal and hepatic impairment on the pharmacokinetics of a hydrocodone extended‐release (ER) formulation developed with the CIMA Abuse‐Deterrence Technology platform. Forty‐eight subjects with normal renal function or varying degrees of renal impairment received hydrocodone ER 45 mg (study 1); 16 subjects with normal hepatic function or moderate hepatic impairment received hydrocodone ER 15 mg (study 2). Blood samples were obtained predose and through 144 hours postdose. Mean maximum observed plasma hydrocodone concentration (Cmax) in subjects with normal renal function, mild, moderate, and severe impairment, and end‐stage renal disease was 28.6, 33.4, 42.4, 36.5, and 31.6 ng/mL, and mean area under the plasma hydrocodone concentration‐versus‐time curve from time 0 to infinity (AUC0–∞) was 565, 660, 973, 983, and 638 ng·h/mL, respectively. Incidence of adverse events was 57%, 38%, 44%, 33%, and 56%, respectively. Mean Cmax with normal hepatic function and moderate impairment was 10.1 and 13.0 ng/mL, and mean AUC0–∞ was 155 and 269 ng·h/mL, respectively. Incidence of adverse events was 38% in both groups. Altered systemic exposure in renally or hepatically impaired populations (up to ∼70% higher) should be considered when titrating to an effective dose of hydrocodone ER.
Elucidating the Structure of Chiral Molecules by using Amplified Vibrational Circular Dichroism: From Theory to Experimental Realization
Authors: Domingos Sérgio R. , Hartl František , Buma Wybren Jan , Woutersen Sander 
Published: October 2015

AbstractThe front cover artwork is provided by Dr. Sérgio Rosa Domingos, Prof. Wybren Jan Buma, and Prof. Sander Woutersen (University of Amsterdam, The Netherlands) as well as Prof. František Hartl (University of Reading, UK). The image shows a researcher/explorer highlighting a moiety within a large molecular system by using a flashlight, and in that way detecting the vibrational circular dichroism of that specific moiety. Read the full text of the article at 10.1002/cphc.201500551
Effects of size, neighbors, and site condition on tree growth in a subtropical evergreen and deciduous broad‐leaved mixed forest, China
Authors: Chi Xiulian , Tang Zhiyao , Xie Zongqiang , Guo Qiang , Zhang Mi , Ge Jielin , Xiong Gaoming , Fang Jingyun 
Published: October 2015

AbstractSuccessful growth of a tree is the result of combined effects of biotic and abiotic factors. It is important to understand how biotic and abiotic factors affect changes in forest structure and dynamics under environmental fluctuations. In this study, we explored the effects of initial size [diameter at breast height (DBH)], neighborhood competition, and site condition on tree growth, based on a 3‐year monitoring of tree growth rate in a permanent plot (120 × 80 m) of montane Fagus engleriana–Cyclobalanopsis multiervis mixed forest on Mt. Shennongjia, China. We measured DBH increments every 6 months from October 2011 to October 2014 by field‐made dendrometers and calculated the mean annual growth rate over the 3 years for each individual tree. We also measured and calculated twelve soil properties and five topographic variables for 384 grids of 5 × 5 m. We defined two distance‐dependent neighborhood competition indices with and without considerations of phylogenetic relatedness between trees and tested for significant differences in growth rates among functional groups. On average, trees in this mixed montane forest grew 0.07 cm year−1 in DBH. Deciduous, canopy, and early‐successional species grew faster than evergreen, small‐statured, and late‐successional species, respectively. Growth rates increased with initial DBH, but were not significantly related to neighborhood competition and site condition for overall trees. Phylogenetic relatedness between trees did not influence the neighborhood competition. Different factors were found to influence tree growth rates of different functional groups: Initial DBH was the dominant factor for all tree groups; neighborhood competition within 5 m radius decreased growth rates of evergreen trees; and site condition tended to be more related to growth rates of fast‐growing trees (deciduous, canopy, pioneer, and early‐successional species) than the slow‐growing trees (evergreen, understory, and late‐successional species).
Crystal Structure and Spectroscopic Investigation of Bromofluoro‐ and Fluoroiodomethane
Authors: Feller Michael , Lux Karin , Kornath Andreas 
Published: October 2015

AbstractThe solid states of bromofluoromethane (BFM) and fluoroiodomethane (FIM) are characterized by X‐ray diffraction analysis and by Raman spectroscopy. The single crystals were obtained by crystallization in situ at low temperature. BFM and FIM crystallize in the space group I2/a and Abm2, respectively. The Raman spectra of both compounds were recorded in different aggregation states and at different temperatures. Quantum chemical calculations and the X‐ray diffraction data are considered to describe the noncovalent interactions of both compounds in the solid state. These interactions are discussed in the context of the σ‐hole concept.
Titanium Alkoxide Complexes as Catalysts for the Synthesis of Cyclic Carbonates from Carbon Dioxide and Epoxides
Authors: Al‐Qaisi Feda'a , Streng Emilia , Tsarev Alexey , Nieger Martin , Repo Timo 
Published: October 2015

AbstractTitanium alkoxides can catalyze efficient and selective synthesis of cyclic carbonates through CO2 insertion into epoxides when tetrabutylammonium bromide or iodide is used as a cocatalyst. Of the series of synthesized titanium alkoxides, the most active catalyst was one bearing an aliphatic bidentate alkoxide ligand, and it produced propylene carbonate under benign conditions (100 °C, 15 bar CO2, 3 h) with turnover frequencies of up to 116 h–1. The effect of reaction parameters such as pressure, temperature, and catalyst/cocatalyst molar ratio were also studied in order to optimize the catalytic system.
Deep Eutectic Mixtures: Promising Sustainable Solvents for Metal‐Catalysed and Metal‐Mediated Organic Reactions
Authors: García‐Álvarez Joaquín 
Published: October 2015

AbstractThis microreview is intended to cover the progress made in metal‐mediated and metal‐catalysed organic reactions performed in a new family of inexpensive, greener and biorenewable eutectic mixtures, the so‐called Deep Eutectic Solvents (DESs), as environmentally friendly reaction media. This ambitious research is focused on studies of particular interest in organometallic chemistry, in search of synthetic strategies able to optimise the overall process in an eco‐friendly manner. This microreview aims to provide an overview of the application of DESs in the fields of: (i) Ru‐ and Au‐catalysed isomerisation and cycloisomerisation of organic substrates, (ii) Cu‐catalysed click chemistry and C–C bond‐formation reactions, (iii) Pd‐catalysed cross‐coupling processes and Tsuji–Trost reactions, (iv) Rh‐catalysed hydrogenation and hydroformylation of alkenes, (v) addition of RMgX and RLi compounds to ketones, and (vi) regioselective ortho‐ and lateral lithiation of aryltetrahydrofurans.
Copper‐Catalysed Allylic Substitution Using 2,8,14,20‐Tetrapentylresorcinarenyl‐Substituted Imidazolium Salts
Authors: Kaloğlu Murat , Şahin Neslihan , Sémeril David , Brenner Eric , Matt Dominique , Özdemir İsmail , Kaya Cemal , Toupet Loïc 
Published: October 2015

AbstractUnsymmetrical imidazolium salts, each having one nitrogen atom (N1) substituted by a cavity‐shaped TPR group (TPR = 2,8,14,20‐tetrapentylresorcinaren‐5‐yl), were tested in situ as proligands for the copper‐catalysed allylic arylation of cinnamyl bromide with arylmagnesium halides. The catalytic systems produced mixtures of linear (l) and branched (b) arylated compounds in variable proportions, with the b/l ratio being the highest (78:22) for the most crowded imidazolium salt used, namely that in which the second nitrogen atom (N2) was substituted by a mesityl group. An N‐heterocyclic carbene complex obtained from one of the imidazolium salts was characterised by an X‐ray diffraction study.
8‐Substituted, syn‐Configured Adenosine Derivatives as Potential Inhibitors of the Enzyme IspE from the Non‐Mevalonate Pathway of Isoprenoid Biosynthesis
Authors: Harder Michael , Schäfer Elisabeth , Kümin Tobias , Illarionov Boris , Bacher Adelbert , Fischer Markus , Diederich François , Bernet Bruno 
Published: October 2015

AbstractThe enzymes of the non‐mevalonate pathway for isoprenoid biosynthesis are attractive targets for drugs against various diseases, including malaria. We describe herein the structure‐based design, synthesis, conformational analysis, and biological evaluation of several 8‐brominated or 8‐aminated adenosine derivatives with different substituents at C(5′), targeting the ATP‐adenine binding site of the IspE protein from the non‐mevalonate pathway. An exhaustive conformational analysis of the adenosine derivatives both in solution and in the solid state confirmed the desired syn orientation of the adenine moiety. Despite this favorable pre‐organization for binding to the cofactor pocket, biological evaluation of the inhibitors showed only a very modest inhibitory activity.
One‐Pot Synthesis, Crystallization and Deracemization of Isoindolinones from Achiral Reactants
Authors: Steendam René R. E. , Kulka Michaël W. , Meekes Hugo , van Enckevort Willem J. P. , Raap Jan , Vlieg Elias , Rutjes Floris P. J. T. 
Published: October 2015

AbstractThe synthesis, crystallization, and complete solid‐state deracemization of isoindolinones was realized in one pot simply by grinding achiral reaction components in a suitable solvent with an achiral catalyst. Previously, this concept was applied to a reversible reaction, but herein we showed that it could also be used in combination with reactions in which product formation is irreversible. A controlled final configuration of the product was obtained by using small amounts of chiral additives or seed crystals of the product.
Verification of system identification utilizing shaking table tests of a full‐scale 4‐story steel building
Authors: Ikeda Yoshiki 
Published: October 2015

SummaryThis paper verifies the feasibility of the proposed system identification methods by utilizing shaking table tests of a full‐scale four‐story steel building at E‐Defense in Japan. The natural frequencies, damping ratios and modal shapes are evaluated by single‐input‐four‐output ARX models. These modal parameters are prepared to identify the mass, damping and stiffness matrices when the objective structure is modelled as a four degrees of freedom (4DOF) linear shear building in each horizontal direction. The nonlinearity in stiffness is expressed as a Bouc–Wen hysteretic system when it is modelled as a 4DOF nonlinear shear building. The identified hysteretic curves of all stories are compared to the corresponding experimental results. The simple damage detection is implemented using single‐input‐single‐output ARX models, which require only two measurements in each horizontal direction. The modal parameters are equivalent‐linearly evaluated by the recursive Least Squares Method with a forgetting factor. When the structure is damaged, its natural frequencies decrease, and the corresponding damping ratios increase. The fluctuation of the identified modal properties is the indirect information for damage detection of the structure. Copyright © 2015 John Wiley & Sons, Ltd.
Influence of the surface charge of PLGA nanoparticles on their in vitro genotoxicity, cytotoxicity, ROS production and endocytosis
Authors: Platel Anne , Carpentier Rodolphe , Becart Elodie , Mordacq Gwendoline , Betbeder Didier , Nesslany Fabrice 
Published: October 2015

AbstractWith the ongoing commercialization of nanotechnology products, human exposure to nanoparticles (NPs) is set to increase dramatically and an evaluation of their potential adverse effects is essential. Surface charge, among other physico‐chemicals parameters, is a key criterion that should be considered when using a definition for nanomaterials in a regulatory context. It has recently been recognized as an important factor in determining the toxicity of NPs; however, a complete understanding of the mechanisms involved is still lacking. In this context, the aim of the present study was to investigate the influence of the surface charge modification of NPs on in vitro toxicity assays. Poly(lactic‐co‐glycolic acid) (PLGA) nanoparticles bearing different surface charges, positive(+), neutral(n) or negative(−), were synthesized. In vitro genotoxicity assays (micronucleus and comet assays) coupled with an assessment of cytotoxicity, were performed in different cell lines (L5178Y mouse lymphoma cells, TK6 human B‐lymphoblastoid cells and 16HBE14o‐ human bronchial epithelial cells). Reactive oxygen species (ROS) production and endocytosis studies were also performed. Our results showed that PLGA(+) NPs were cytotoxic. They are endocytosed by the clathrin pathway and induced ROS in the three cell lines. They led to chromosomal aberrations without primary DNA damage in 16HBE14o‐ cells, suggesting that aneuploidy may be considered as an important biomarker when assessing the genotoxic potential of NPs. Moreover, 16HBE14o‐ cells seem to be more suitable for the in vitro screening of inhaled NPs than the regulatory L5178Y and TK6 cells. Copyright © 2015 John Wiley & Sons, Ltd.
Surface functionalization allowing repetitive use of optical sensors for real‐time detection of antibody‐bacteria interaction
Authors: Kutscher Marika , Rosenberger Manuel , Schmauss Bernhard , Meinel Lorenz , Lorenz Udo , Ohlsen Knut , Hellmann Ralf , Germershaus Oliver 
Published: October 2015

In this study, sensor surface functionalization allowing the repetitive use of a sensing device was evaluated for antibody‐based detection of living bacteria using an optical planar Bragg grating sensor. To achieve regenerable immobilization of bacteria specific antibodies, the heterobifunctional cross‐linker N‐succinimidyl 3‐(2‐pyridyldithio) propionate (SPDP) was linked to an aminosilanized sensor surface and subsequently reduced to expose sulfhydryl groups enabling the covalent conjugation of SPDP‐activated antibodies via disulfide bonds. The immobilization of a capture antibody specific for Staphylococcus aureus on the sensor surface as well as specific binding of S. aureus could be monitored, highlighting the applicability of optical sensors for the specific detection of large biological structures. Reusability of bacteria saturated sensors was successfully demonstrated by cleaving the antibody along with bound bacteria through reduction of disulfide bonds and subsequent re‐functionalization with activated antibody, resulting in comparable sensitivity towards S. aureus.
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What is “homology thinking” and what is it for?
Authors: Wagner Günter P. 
Published: October 2015

ABSTRACTIn this paper I examine the thesis by Marc Ereshefsky that, in evolutionary biology, there is a third style of thinking, besides the well‐known “population thinking” and “tree thinking.” Ereshefsky proposes “homology thinking” as a third approach, focused on the transformation of organismal phenotypes. In this short commentary, I aim at identifying the underlying biological assumptions for homology thinking and how they can be put to work in a research program within evolutionary biology. I propose that homology thinking is based on three insights: 1) multicellular organisms consist of developmentally individualized parts (sub‐systems); 2) that developmental individuation entails evolutionary individuation, that is, variational quasi‐independence; and 3) these individuated body parts are inherited, though indirectly, and form lineages that are recognized as homologies. These facts support a research program focused on the modification and origination of individuated body parts that supplements and puts into perspective the population genetic and phylogenetic approaches to the study of evolution. J. Exp. Zool. (Mol. Dev. Evol.) 326B:3–8, 2016. © 2015 Wiley Periodicals, Inc.
Copper Price and Exchange Rate Dynamics in Zambia
Authors: Chipili Jonathan M. 
Published: October 2015

AbstractThe kwacha/US$ exchange rate has fluctuated widely with large changes attributed to the copper price booms and bursts due to the significant contribution of copper to the Zambian economy. Accordingly, the estimation results conducted in the cointegration framework over the period 1994q1–2012q4 reveal the existence of a long‐run equilibrium relationship between the real copper price and real kwacha/US$ exchange rate. These empirical results signify the importance of closely monitoring underlying developments in the copper price in order to design appropriate policy response to ensure that impulses to the copper price do not undermine the external competitiveness of the economy. Copyright © 2015 John Wiley & Sons, Ltd.
An inverse‐free ADI algorithm for computing Lagrangian invariant subspaces
Authors: Mehrmann Volker , Poloni Federico 
Published: October 2015

SummaryThe numerical computation of Lagrangian invariant subspaces of large‐scale Hamiltonian matrices is discussed in the context of the solution of Lyapunov equations. A new version of the low‐rank alternating direction implicit method is introduced, which, in order to avoid numerical difficulties with solutions that are of very large norm, uses an inverse‐free representation of the subspace and avoids inverses of ill‐conditioned matrices. It is shown that this prevents large growth of the elements of the solution that may destroy a low‐rank approximation of the solution. A partial error analysis is presented, and the behavior of the method is demonstrated via several numerical examples. Copyright © 2015 John Wiley & Sons, Ltd.
Variational Structural and Material Stability Analysis in Finite Electro‐Magneto‐Mechanics of Active Materials
Authors: Miehe Christian , Vallicotti Daniel 
Published: October 2015

AbstractSoft matter electro‐elastic, magneto‐elastic and magneto‐electro‐elastic composites exhibit coupled material behavior at large strains. Examples are electro‐active polymers and magneto‐rheological elastomers, which respond by a deformation to applied electric or magnetic fields, and are used in advanced industrial environments as sensors and actuators. Polymer‐based magneto‐electro‐elastic composites are a new class of tailor‐made materials with promising future applications. Here, a magneto‐electric coupling effect is achieved as a homogenized macro‐response of the composite with electro‐active and magneto‐active constituents. These soft composite materials show different types of instability phenomena, which even might be exploited for future enhancement of their performance. This covers micro‐structural instabilities, such as buckling of micro‐fibers or particles, as well as material instabilities in the form of limit‐points in the local constitutive response. Here, the homogenization‐based scale bridging links long wavelength micro‐structural instabilities to material instabilities at the macro‐scale. This work outlines a comprehensive framework of an energy‐based homogenization in electro‐magneto‐mechanics, which allows a tracking of postcritical solution paths such as those related to pull‐in instabilities. Representative simulations demonstrate a tracking of inhomogenous composites, showing the development of postcritical zones in the microstructure and a possible instable homogenized material response. (© 2015 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Simulation of Size Effects in Ferroelectric Materials using a Phase Field Model
Authors: Schrade David , Müller Ralf 
Published: October 2015

AbstractAn electro‐mechanically coupled phase field model for domain evolution in ferroelectric materials is presented. The inner length scale introduced by the model gives rise to size effects, especially in the context of the poling behavior of polycrystals. Such size effects are investigated by 2D numerical simulations for barium titanate polycrystals. Ferroelectric hysteresis curves and coercive fields are calculated for two different transition conditions for the order parameter at the grain boundaries. The results show that there is a significant size effect for the investigated polycrystal systems. (© 2015 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
On molecular statics simulations of ferroelectric functional materials
Authors: Steinmann Paul , Endres Florian 
Published: October 2015

AbstractThe simulation of ferroelectric materials on the atomistic length scale is getting more and more important due to recent advancements in related manufacturing technologies. Therefore, we present an extended molecular statics algorithm in order to not only compute equilibrium configurations efficiently but also to consider the deformation of a discrete particle system due to macroscopic stress. Furthermore, we discuss the impact of mechanical stress and strain on the spontaneous polarization and the magnitude of the coercive field of a ferroelectric barium titanate system. (© 2015 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Chirality transitions in frustrated ferromagnetic chains
Authors: Cicalese Marco 
Published: October 2015

AbstractWe consider the Γ‐limit, as the number of particles diverges, of the energy per particle of a one‐dimensional ferromagnetic/anti‐ferromag frustrated S1 (or S2) spin chain close to the helimagnet/ferromagnet transition point discussing the emergence of chirality transitions. (© 2015 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Multiscale hierarchical mechanics in soft tissues
Authors: Marino Michele , Vairo Giuseppe , Wriggers Peter 
Published: October 2015

AbstractIn this paper, the mechanics of soft tissues is modeled by introducing a novel polyconvex strain‐energy function able to include tissue structured hierarchical arrangement and by reducing model complexity via multiscale homogenization techniques. The case of arterial tissue is successfully addressed by obtaining a quantitative prediction of the age‐dependent alterations in aorta mechanics incorporating histological remodeling mechanisms and biochemical variations. (© 2015 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The fiber reorientation problem revisited in the context of Eshelbian micromechanics: theory and computations
Authors: Morin Claire , Avril Stéphane , Hellmich Christian 
Published: October 2015

AbstractA multiscale micromechanical model for soft tissue is presented. This model accounts for the progressive stiffening of the mechanical response due to load‐induced microstructural rearrangements of the fibers within the microstructure. (© 2015 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Variational integrators of higher order for flexible multibody systems
Authors: Bartelt Matthias , Groß Michael 
Published: October 2015

AbstractIn this paper we present a time stepping scheme which is based on a variational integrator. This higher‐order time stepping scheme includes constraints and a viscoelastic material formulation. A variational integrator is structure‐preserving which results from using a discrete variational principle. Therefore, a variational integrator always takes the form of discrete EULER‐LAGRANGE equations or the equivalent position‐momentum equations. In this framework, we consider the motion of a flexible rope with non‐holonomic constraints by the LAGRANGE‐multiplier technique. The time stepping scheme is derived from a space‐time discretization of HAMILTON's principle. The space discretization is based on one‐dimensional linear LAGRANGE polynomials, whereas the time discretization is based on higher‐order polynomials and higher‐order quadrature rules. (© 2015 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)