bluuebunny/crossref_metadata_2025 huggingface dataset:
Pharmaceuticals, Personal Care Products and Endocrine Disrupting Agents in the Environment – A Review
Authors: Caliman Florentina Anca , Gavrilescu Maria
Published: April 2009

In the last few years, concerns about the environmental fate and behavior of synthetic organic chemicals for hygienic use detected in waters have increased. Several of these compounds are used intensively, in large volumes, are persistent, bioactive and exhibit bioaccumulation and endocrine disrupting activity. Some pharmaceuticals, including analgesics, antibiotics, antiepilieptics, β‐blockers, blood‐lipid regulators and contraceptives also have the potential to determine various physiologic responses in aquatic organisms. Other compounds (natural hormones and several industrial and household chemicals) able to affect organisms in receiving waters are also endocrine disrupting agents. A lack of information still exists regarding the potential impact associated with the occurrence, fate and ecotoxicological effects of endocrine disruptors, including pharmaceuticals and personal care compounds in the environment since few compounds were inventoried or regulated worldwide. In some cases, there are no legal requirements to assess the impact of long‐term exposure to low concentration of these chemicals. This may be because important classes of these compounds have not been studied in detail up to now due to the non‐availability of suitable instrumental techniques or analytical standards for low concentration levels. Recently, the appearance of sophisticated tests for monitoring environmental contamination has revealed the presence of these types of contaminants at lower levels, down to nanograms per liter. This constitutes an important tool in the development of guidelines to monitor and/or update environmental compliance reports. The current survey aims to combine information from the literature on the environmental occurrence, fate and effects of personal care products and endocrine disrupting agents on the environment; as well as on the treatment options for their removal from wastewaters.
The dynamin related protein Dnm1 fragments mitochondria in a microtubule‐dependent manner during the fission yeast cell cycle
Authors: Jourdain Isabelle , Gachet Yannick , Hyams Jeremy S.
Published: April 2009

Mitochondria are dynamic organelles that undergo cycles of fission and fusion. In the fission yeast, Schizosaccharomyces pombe, mitochondria align with microtubules and mitochondrial integrity is dependent upon an intact microtubule cytoskeleton. Here we show that mitochondria re‐organize during the cell cycle and that this process is both dynamin‐ and microtubule‐dependent. Microtubule depolymerization results in mitochondrial fragmentation but only when the dynamin‐related protein Dnm1 is present. Mitochondrial fusion is, on the other hand, microtubule‐independent. dnm1Δ cells, besides showing extensively fused mitochondria, are specifically resistant to anti‐microtubule drugs. Dnm1‐YFP localizes to foci at sites of mitochondrial severing which occupy the interface between adjacent nucleoids, suggesting the existence of defined mitochondrial “territories,” each of which contains a nucleoid. Such territories are lost in dnm1Δ in which nucleoids become aggregated. Mitochondrial ends exhibit motile behavior, extending towards and retracting from the cell poles, independently of the cytoskeleton. We conclude that: (a) mitochondria are organized by microtubules in fission yeast but are not moved by them; (b) Dnm1 mediates mitochondrial fission during interphasic growth and at cell division; (c) the interaction between microtubules and mitochondria, either directly or indirectly via Dnm1, not only modifies the disposition of mitochondria it also modifies the behavior of microtubules. Cell Motil. Cytoskeleton 2009. © 2009 Wiley‐Liss, Inc.
N‐WASP and cortactin are involved in invadopodium‐dependent chemotaxis to EGF in breast tumor cells
Authors: DesMarais Vera , Yamaguchi Hideki , Oser Matthew , Soon Lilian , Mouneimne Ghassan , Sarmiento Corina , Eddy Robert , Condeelis John
Published: April 2009

Metastatic mammary carcinoma cells, which have previously been observed to form mature, matrix degrading invadopodia on a thick ECM matrix, are able to form invadopodia with similar characteristics on glass without previously applied matrix. They form in response to epidermal growth factor (EGF), and contain the usual invadopodium core proteins N‐WASP, Arp2/3, cortactin, cofilin, and F‐actin. The study of invadopodia on glass allows for higher resolution analysis including the use of total internal reflection microscopy and analysis of their relationship to other cell motility events, in particular, lamellipodium extension and chemotaxis toward an EGF gradient. Invadopodium formation on glass requires N‐WASP and cortactin but not microtubules. In a gradient of EGF more invadopodia form on the side of the cells facing the source of EGF. In addition, depletion of N‐WASP or cortactin, which blocks invadopodium fromation, inhibits chemotaxis of cells towards EGF. This appears to be a localized defect in chemotaxis since depletion of N‐WASP or cortactin via siRNA had no effect on lamellipodium protrusion or barbed end generation at the lamellipodium's leading edge. Since chemotaxis to EGF by breast tumor cells is involved in metastasis, inhibiting N‐WASP activity in breast tumor cells might prevent metastasis of tumor cells while not affecting chemotaxis‐dependent innate immunity which depends on WASp function in macrophages. Cell Motil. Cytoskeleton 2009. © 2009 Wiley‐Liss, Inc.
Neutrophils display biphasic relationship between migration and substrate stiffness
Authors: Stroka Kimberly M. , Aranda‐Espinoza Helim
Published: April 2009

Neutrophils are one type of migrating cell in the body's innate immune system and are the first line of defense against inflammation or infection. While extensive work exists on the effect of adhesive proteins on neutrophil motility, little is known about how neutrophil motility is affected by the mechanical properties of their physical environment. This study investigated the effects of substrate stiffness on the morphology, random motility coefficient, track speed (v), spreading area, and distribution of turning angles of neutrophils during chemokinesis. Human neutrophils were plated onto polyacrylamide gels of varying stiffness, ranging from 3 to 13 kPa, and coated with the extracellular matrix protein fibronectin, and timelapse images were taken with phase contrast microscopy. Our results show a biphasic behavior between neutrophil motility and substrate stiffness, with the optimum stiffness for motility depending on the concentration of fibronectin on the surface of the gel. On 100 μg/mL fibronectin, the optimum stiffness is 4 kPa (v = 6.9 ± 0.6 μm/min) while on 10 μg/mL fibronectin, the optimum stiffness increases to 7 kPa (v = 4.5 ± 2.0 μm/min). This biphasic behavior most likely arises because neutrophils on soft gels are less adherent, preventing production of traction forces, while neutrophils on stiff gels adhere strongly, resulting in decreased migration. At intermediate stiffness, however, neutrophils can attain optimal motility as a function of extracellular matrix coating. Cell Motil. Cytoskeleton 2009. © 2009 Wiley‐Liss, Inc.
Motions of a cantilevered flexible plate in viscous channel flow driven by a constant pressure drop
Authors: Tetlow G. A. , Lucey A. D.
Published: April 2009

An improved approach for studying the stability of a cantilevered flexible plate positioned within two‐dimensional viscous channel flow is presented in the context of human upper‐airway dynamics. Previous work has used constant inlet velocity conditions. Here we model a constant pressure drop that may better reflect inspiratory effort. Positioning of the flexible plate within the channel can also be varied. The constant pressure drop is imposed for each time step by computing appropriate inlet velocities. The Navier–Stokes equations are solved using an explicit finite‐element method written specifically for the channel geometry within which the fully coupled plate moves. The motion of the plate, driven by the pressure‐field, is modelled using classical thin‐plate mechanics with the addition of the fluid shear‐stress‐induced tension term. The investigation focuses on low‐amplitude motions of the flexible plate (soft‐palate) that, when unstable, may be the precursors to snoring and airway blockage during sleep. We show that imposing constant inlet velocity conditions generates over‐predictions of energy transfer between flow and flexible plate during inhalation. Finally, we show that offsetting the flexible plate within the channel leads to a reduction in oscillation frequency and a significant change to its energy interaction with the fluid flow. Copyright © 2009 John Wiley & Sons, Ltd.
A scalable key pre‐distribution mechanism for large‐scale wireless sensor networks
Authors: Shen An‐Ni , Guo Song , Chien Hung Yu , Guo Minyi
Published: April 2009

Many applications of wireless sensor network (WSN) require secure data communications, especially in a hostile environment. In order to protect the sensitive data and the sensor readings, secret keys should be used to encrypt the exchanged messages between communicating nodes. Traditional asymmetric key cryptosystems are infeasible in WSNs due to the extremely low capacity and constrained resources at each senor node. Recently proposed protocols are either vulnerable to the large‐scale node capture attacks or lack of performance scalability in terms of storage, communication and computation costs. To address these limitations, we study the key pre‐distribution schemes in this paper and propose a new one with all of the following properties which are particularly beneficial to the large‐scale resource‐constrained WSNs: (1) it completely defends against the node capture attacks, (2) it provides full connectivity of the network, and (3) it reduces the storage and communication overhead significantly compared with the other proposals. Copyright © 2009 John Wiley & Sons, Ltd.
Design and implementation of a DDS‐based multi‐carrier GMSK modulator
Authors: Kesoulis M. J. , Koukourlis C. S. , Lygouras J. N. , Soudris D. , Sahalos J. N.
Published: April 2009

The design and hardware implementation of a multi‐carrier Gaussian minimum shift keying (GMSK) modulator, based on a direct digital synthesizer, suitable for global system for mobile (GSM) base station applications is described. The synthesizer does not only generate the baseband GMSK signal, but also delivers it at a low IF. Special care has been taken in order to minimize the required memory of the synthesizer. The hardware implementation is mainly based on a field programmable gate array device (FPGA) and a D/A converter. The number of carriers depends on the size of the FPGA. Finally, the hardware implementation of a two‐carrier modulator is given. Copyright © 2009 John Wiley & Sons, Ltd.
Oxido Pincer Ligands – Exploring the Coordination Chemistry of Bis(hydroxymethyl)pyridine Ligands for the Late Transition Metals
Authors: Klein Axel , Elmas Said , Butsch Katharina
Published: April 2009

Coordination of the 2,6‐bis(hydroxymethyl)pyridine‐based oxido pincer ligands RR′pydimH2 [R = R′ = H (pydimH2); R = R′ = Me (pydipH2); R = 2‐tolyl, R′ = Me (pydotH2)] towards late transition metals CoII, NiII, CuII, ZnII, PdII and PtII allows the formation of molecular species (complexes), which exhibit three main structural motifs in the solid state. The two main species are pentacoordinate [(RR′pydimH2)MCl2] and hexacoordinate [(RR′pydimH2)2M]X2, both of which are stable in solution and can be interconverted by changing the solvent polarity. The disproportionation equilibrium [(RR′pydimH2)MCl2] [rlhar2] [(RR′pydimH2)2M]2+ + [MCl4]2– was studied by optical spectroscopy. The chiral ligand pydotH2 allows the formation of chiral complexes. In the square‐planar complexes [(pydimH2)2MCl2] (M = PdII or PtII) the oxido donor functions of the ligands do not take part in the coordination.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
A Series of CuI Complexes Containing 1,10‐Phenanthroline Derivative Ligands: Synthesis, Characterization, Photophysical, and Oxygen‐Sensing Properties
Authors: Shi Linfang , Li Bin
Published: April 2009

Five novel copper(I) complexes with the general formula [Cu(dpephos)(NN)]BF4 {dpephos = bis[2‐(diphenylphosphanyl)phenyl] ether, NN = 2‐phenyl‐1H‐imidazo[4,5‐f][1,10]phenanthroline (pip, 1), 1‐ethyl‐2‐phenyl‐1H‐imidazo[4,5‐f][1,10]phenanthroline (epip, 2), 2‐(naphthalen‐1‐yl)‐1H‐imidazo[4,5‐f][1,10]phenanthroline (nip, 3), 1‐ethyl‐2‐(naphthalen‐1‐yl)‐1H‐imidazo[4,5‐f][1,10]phenanthroline (enip, 4), 2‐(anthracen‐9‐yl)‐1‐ethyl‐1H‐imidazo[4,5‐f][1,10]phenanthroline (aeip, 5)} were rationally designed and synthesized, and these complexes were characterized by 1H NMR and IR spectroscopy and elemental analysis. X‐ray crystal‐structure analysis of 3 and 4 are also presented. Their photophysical properties at room temperature were examined by using a combination of cyclic voltammetry and electronic absorption spectroscopy. It was found that 1–4 display broad‐band emission in the solid state upon excitation at λ = 400 nm, and the emission maxima are located in the range 530–558 nm; the excited‐state lifetimes of these complexes are 8.24, 1.97, 6.99, and 2.43 μs, respectively. As a result, the emission intensity of complexes 1–4 is sensitive to oxygen concentration, and they display oxygen‐sensing properties after they are encapsulated into mesoporous silica MCM‐41 or SBA‐15.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Betaine Adducts of N‐Heterocyclic Carbenes: Synthesis, Properties, and Reactivity / Synthesis and Study of 5,5′‐Bibenzimidazolylidenes and Their Bimetallic Complexes / Synthesis and in vitro Efficacy Studies of Silver Carbene Complexes on Biosafety Level 3 Bacteria / Structure and Reactivity of Dinitrogen Rhodium Complexes Containing N‐Heterocyclic Carbene Ligands / SambVca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands — (Eur. J. Inorg. Chem. 13/2009)
Authors: Delaude Lionel , Bielawski Christopher W. , Estes D. Mark , Cannon Carolyn L. , Leid Jeff G. , Youngs Wiley J. , Crudden Cathleen M. , Cavallo Luigi
Published: April 2009

The cover picture is a composite design depicting the variety in NHC complex chemistry. Like pieces in a puzzle, all details contribute to our growing knowledge of these compounds. The first puzzle piece in the bottom left corner represents the carbene precursors, essential in all synthesis design (C. W. Bielawski et al.; p. 1729 ff). The background reflects the importance of these complexes, here in the homogeneous catalytic chemistry of gaseous molecules (C. M. Crudden et al.; p. 1746 ff), while the diverse structural types are highlighted by the zwitterionic “crabenes” mid right (L. Delaude; p. 1681 ff). Related aspects such as the physical chemistry or biological relevance are not forgotten: the sketch of the buried volume of an NHC ligand symbolizes the former (L. Cavallo et al.; p. 1759 ff), and the antimicrobial activity of silver–NHC complexes against biosafety level 3 bacteria typifies the latter (W. J. Youngs et al.; p. 1739 ff). Mr. François Nicks is acknowledged for drawing the “crabene”. The editorial office thanks all authors for their excellent contributions to this cover picture puzzle. Finally, there are many gaps. EurJIC hopes that this issue will stimulate you to discover another fragment that will complete the picture.
Chemical Tools To Study the Proteasome
Authors: Verdoes Martijn , Florea Bogdan I. , van der Marel Gijsbert A. , Overkleeft Herman S.
Published: April 2009

Proteolysis, or the processing and degradation of proteins, has emerged as one of the most widely studied processes in biology today. Long viewed as a dead end process, of importance only for the removal of obsolete peptides and proteins, proteolytic events are now associated with numerous biological events. The main proteolytic pathway in the eukaryotic cytoplasm and nucleus, responsible for the degradation of 80–90 % of all cellular proteins is known as the Ubiquitin Proteasome System (UPS). Proteasomes are the central proteases in this tightly controlled ATP‐ and ubiquitin‐dependent proteolytic pathway. Proteasomes are multicatalytic, compartmentalized proteinase complexes. Their substrates include abnormal and damaged proteins, cell‐cycle regulators, oncogens and tumor suppressors. Furthermore, proteasomal degradation is imperative for the generation of MHC class I antigenic peptides. The recent approval of a proteasome inhibitor as a cancer drug has boosted proteasome research. This microreview highlights the recent advances in the development of chemical tools to study proteasome activity.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Design and Synthesis of Novel Phenothiazinium Photosensitiser Derivatives
Authors: New Olivia M. , Dolphin David
Published: April 2009

A high‐yielding approach towards N‐(2‐aminoethyl)‐Azure B has been established and extended towards the preparation of a functionalized peptide‐dye synthetic precursor; Boc‐protected 3‐(alkylamino)phenothiazin‐5‐ium TFA. This has been utilized in a series of reactions with various amines towards nine novel 3,7‐disubstituted phenothiazin‐5‐ium derivatives. Cleavage of the Boc group in the 3,7‐disubstituted salts allowed a further seven novel dyes to be prepared and these have been utilized in a practical methodology designed for the synthesis of 13 novel phenothiazine‐peptide conjugates. These peptide‐photosensitizer vectors consist of a covalent attachment of a tethered dye to various protected amino acid moieties including the cell‐penetrating peptide (CPP) octa‐arginine and exhibit intense absorption maxima in the 623–650 nm regions of the visible spectrum. The main goal of the studies is the design of cell‐compatible photosensitisers that may be employed in photodynamic therapy.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Novel Conversions of Furandiols and Spiroacetal Enol Ethers into Cyclopentenones: Implications of the Isomerization Mechanism of 2‐Furylcarbinols into Cyclopentenones
Authors: Yin Biao‐Lin , Wu Yu‐Lin , Lai Jin‐Qiang
Published: April 2009

Two acid‐catalyzed conversions of furandiols 8 and its dehydration spiroacetalized products 9 into oxabicyclic cyclopentenones 10 in good to excellent yields are reported. To disclose the mechanism of these conversions, the fact that H2O catalyzes the conversion of 9 into 10 is presented and intermediates 9k and 20i have been structurally verified. In addition, two other related conversions of spiroacetal enol ethers 11 and 14 derived from 8 into cyclopentenones are presented, for which an intramolecular aldol reaction is the key step. On the basis of these results, we propose that these conversions occur through an aldol condensation step instead of electrocyclization of the 4π‐electron system, which was previously reported.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Optimization of the Electrochemical RNA‐Aptamer Based Biosensor for Theophylline by Using a Methylene Blue Redox Label
Authors: Ferapontova Elena E. , Gothelf Kurt V.
Published: April 2009

The electrochemical biosensor for theophylline detection in serum based on the RNA molecular beacon approach and methylene blue (MB) as a redox label has been developed. The RNA aptamer for theophylline was immobilized at gold electrodes in its open unfolded state through the alkanethiol linker at its 5′ end, and the MB redox label was attached to the 3′ end of the aptamer. Conformational folding of the aptamer upon theophylline binding increased the electrochemical response from the MB redox probe, then placed closer to the electrode surface. The signal was calibrated versus theophylline concentration within the 2 to 100 μM range, which allows practical determinations of theophylline within therapeutically important 20–100 μM range. The performance of the RNA‐aptamer based biosensor was not inhibited in serum, which was consistent with the absence of detrimental effects of adsorption of serum proteins within the operational potential window of the MB‐labeled biosensor.
Quantitative proteomics investigation of pancreatic intraepithelial neoplasia
Authors: Pan Sheng , Chen Ru , Reimel Beth Ann , Crispin David A. , Mirzaei Hamid , Cooke Kelly , Coleman Joshua F. , Lane Zhaoli , Bronner Mary P. , Goodlett David R. , McIntosh Martin W. , Traverso William , Aebersold Ruedi , Brentnall Teresa A.
Published: April 2009

Patients with pancreatic cancer are usually diagnosed at late stages, when the disease is incurable. Pancreatic intraepithelial neoplasia (PanIN) 3 is believed to be the immediate precursor lesion of pancreatic adenocarcinoma, and would be an ideal stage to diagnose patients, when intervention and cure are possible and patients are curable. In this study, we used quantitative proteomics to identify dysregulated proteins in PanIN 3 lesions. Altogether, over 200 dysregulated proteins were identified in the PanIN 3 tissues, with a minimum of a 1.75‐fold change compared with the proteins in normal pancreas. These dysregulated PanIN 3 proteins play roles in cell motility, the inflammatory response, the blood clotting cascade, the cell cycle and its regulation, and protein degradation. Further network analysis of the proteins identified c‐MYC as an important regulatory protein in PanIN 3 lesions. Finally, three of the overexpressed proteins, laminin beta‐1, galectin‐1, and actinin‐4 were validated by immunohistochemistry analysis. All three of these proteins were overexpressed in the stroma or ductal epithelial cells of advanced PanIN lesions as well as in pancreatic cancer tissue. Our findings suggest that these three proteins may be useful as biomarkers for advanced PanIN and pancreatic cancer if further validated. The dysregulated proteins identified in this study may assist in the selection of candidates for future development of biomarkers for detecting early and curable pancreatic neoplasia.
Deduction and application of filtration and cleaning indices for aerosol filtration operations using nonwoven fabrics as filters
Authors: Sánchez Javier R. , Rodríguez J.M. , Alvaro A. , Estévez A.M.
Published: April 2009

The characteristics and properties of fabrics used to make filters, as well as the operation conditions, affect filtration and filter cleaning performance. Accordingly, it is appropriate to group, as done here, such characteristics in dimensionless numbers in order to compare different fabrics used in the filtration of gases in a simple way.

In this sense, the authors have previously proposed certain parameters generically termed filtration indices and here these were deduced using dimensional analysis. What we have named cleaning efficiency index is also considered to evaluate the efficiency of a cleaning system.

These parameters, and others widely discussed in the literature, were applied to the experimental results obtained by the authors in the filtration of fly ash aerosols with different nonwoven fabrics. Additionally, certain experimental results of other authors are used.

The results show that the filtration and cleaning indices may be useful for the comparison of fabrics required for specific applications. © 2009 American Institute of Chemical Engineers Environ Prog, 2010
A new model of phase shifter for its efficient integration in interior point optimal power flow
Authors: Jiang Quanyuan , Huang Zhiguang , Guo Chuangxin , Chiang Hsiao‐Dong
Published: April 2009

When phase shifters are used as control devices in optimal power flow (OPF), the symmetry of the admittance matrix is destroyed; this introduces some difficulties in the implementation of interior point OPF. This paper presents an efficient approach to handle phase shifters in an interior point OPF algorithm. First, a new power/current injection model of phase shifters is proposed. Then, a detailed explanation of how to integrate this model into the existing interior point OPF code is presented. This integration of phase shifters only requires minor modifications to the existing interior point OPF code by updating Jacobian/Hessian matrices of objective and constraints in each iterate. The distinguished features of the proposed approach are: (i) box constraints are used instead of implicit constraints; (ii) no additional buses are introduced, so the dimensions of Jacobian and Hessian matrices remain the same; and (iii) the admittance matrix is constant, and remains symmetric. Numerical studies on several power systems up to 2383 buses indicate that the proposed approach is simple and efficient. Copyright © 2009 John Wiley & Sons, Ltd.
Fluid dynamic numerical simulation coupled with heat transfer and reaction in the tubular reactor of industrial cracking furnaces
Authors: Li Chufu , Qiu Tong , Chen Bingzhen , Tian Liang , Song Bangyong , Li Jichun
Published: April 2009

The thermal cracking furnace is the heart of the ethylene production process in a petrochemical plant. This paper presents a comprehensive mathematical model containing equations for mass, momentum and heat transfer combined with Kumar molecular kinetic model to describe dynamic behaviors of fluid flow, heat transfer and reaction in the tubular reactor of thermal cracking furnaces. The ‘flow‐reaction’ decomposition strategy is adopted to solve the complex model for implementing the fluid dynamic simulation coupled with heat transfer and reaction in the tubular reactor by a conventional procedure. The proposed mathematical model and the decomposition algorithm are successfully applied to the fluid dynamic simulation in the tubular reactor of a millisecond industrial cracking furnace. The results of dynamic simulation reveal the various transient behaviors of fluid flow, temperature change and species content variation in the tubular reactor under the step disturbance of inlet feedrate. Finally, the performance of the decomposition algorithm is also investigated. Copyright © 2009 John Wiley & Sons, Ltd.
Breast cancer risk is not increased in individuals with TWIST1 mutation confirmed Saethre–Chotzen syndrome: An Australian multicenter study
Authors: James Paul A. , Culling Bronwyn , Mullan Glenda , Jenkins Mark , Elakis George , Turner Anne M. , Mowat David M. , Wilson Meredith , Anderson Peter , Savarirayan Ravi , Cliffe Simon T. , Caramins Melody , Buckley Michael F. , Tucker Kathy , Roscioli Tony
Published: April 2009

Saethre‐Chotzen syndrome (SCS) is a rare autosomal dominant syndrome involving craniosynostosis, craniofacial abnormalities, and syndactyly. A recent Scandinavian study reported an increased risk of breast cancer in individuals with a clinical diagnosis of SCS. Because of the potential importance of this finding, we organized a multicenter study enrolling people with TWIST1 mutation confirmed SCS to determine if an increased risk of cancer is present. This study did not identify any cases of breast or ovarian cancer in a cohort of equivalent power to that reported previously. These results provide clinical reassurance that at present there is no evidence for breast cancer screening above standard practice for individuals with SCS. © 2009 Wiley‐Liss, Inc.
Classification of the abrasiveness of soil and rock
Authors: Thuro Kurosch , Käsling Heiko
Published: April 2009

The abrasiveness of soil and rock is a determining factor for tool wear in all processes of rock excavation above and below ground, for example drilling, cutting and excavating. Although this is highly cost‐relevant, no classification scheme has yet been produced, with which soil and rock can be classified according to their abrasiveness and wearing effect. Comparative investigations using three methods of determining abrasiveness were used to produce a proposal for the classification of rock material. Although further series of investigations still have to be performed, a classification scheme has been produced, which is already in practical use and could be of use in future projects.
Predicting the performance of earth pressure shields in loose rock
Authors: Maidl Ulrich , Wingmann Jörg
Published: April 2009

The prediction of the performance of EPBM drives is an essential tool for design and estimating. Realistic forecasting is only possible on the basis of the specific data for the project including all loadings, local conditions and interactions. The present article discusses the processes and their parameters typical for this method of tunnelling, defines the crucial soil mechanics parameters and recommended areas of application and makes recommendations for the estimation of the performance of earth pressure shields based on key performance indicators and the evaluation of data from a multitude of projects.
TBM modification for challenging rock conditions – a progress report of the Niagara Tunnel Project (NTP)
Authors: Gschnitzer Ernst , Goliasch Robert
Published: April 2009

The Niagara Tunnel Project (NTP) is a 10.2 km long bored pressure tunnel that will run under the City of Niagara Falls from the Upper Niagara River to the Sir Adam Beck Power Station. The completed project will enhance the capacity of the Sir Adam Beck Power Station by adding 500 m3/of water per second through the new diversion tunnel. The paper describes the project in which the world's largest hard rock TBM at 14.4 m in diameter is being used to excavate the tunnel. Features of the project include the use of a complex logistic system that allows different work steps simultaneously and describes the site installation for intake as well as for the outlet structures. The paper will also discuss the optimization of the TBM system as the tunnel advances through the varying geology consisting of various horizontal banked shale layers.

In order to meet the aggressive construction schedule as requested by the client, the contractor decided to assembly all mayor equipment including the TBM without a workshop assembly. The tunnel boring operation began in September 2006. After a start‐up and commissioning period of four months, the production increased steadily through the various rock formations of the Niagara Escarpment into the Queenston Shale. Tunnelling through the Queenston shale proved to be far more difficult than expected with key block failures up to 20 t and over break exceeding 4 m in numerous occasions. The paper describes the design and construction methods to handle these extreme conditions with a big diameter open type TBM. Completion of the project is foreseen for 2012.
You save money when you buy in bulk: does volume‐based pricing cause people to buy more beer?
Authors: Bray Jeremy W. , Loomis Brett R. , Engelen Mark
Published: April 2009

This paper uses supermarket scanner data to estimate brand‐ and packaging‐specific own‐ and cross‐price elasticities for beer. We find that brand‐ and packaging‐specific beer sales are highly price elastic. Cross‐price elasticity estimates suggest that individuals are more likely to buy a higher‐volume package of the same brand of beer than they are to switch brands. Policy simulations suggest that regulation of volume‐based price discounts is potentially more effective than a tax increase at reducing beer consumption. Our results suggest that volume‐based price discounting induces people to buy larger‐volume packages of beer and may lead to an increased overall beer consumption. Copyright © 2008 John Wiley & Sons, Ltd.
Contribution of genetic polymorphisms of stromal cell–derived factor‐1 and its receptor, CXCR4, to the susceptibility and clinicopathologic development of oral cancer
Authors: Teng Ying‐Hock , Liu Te‐Hsiung , Tseng Hsien‐Chun , Chung Tsung‐Te , Yeh Chia‐Ming , Li Yu‐Chiung , Ou Yu‐Hsiang , Lin Long‐Yau , Tsai Hsiu‐Ting , Yang Shun‐Fa
Published: April 2009

Background.

The aim of this study was to evaluate the relations of SDF‐1 and its receptor, CXCR4, gene variants on oral cancer risk.

Methods.

PCR‐RFLP was used to measure SDF‐1‐3′A and CXCR4 gene polymorphisms in 284 controls and 113 patients with oral cancer.

Results.

After being adjusted for age, individuals with A/G heterozygotes of SDF‐1 had a higher risk of 1.86‐fold to develop oral cancer when compared with those with G/G wild type homozygotes. Furthermore, patients with oral cancer with at least 1 mutant T allele of CXCR4 gene had a risk of 2.66‐fold to progress to stage III or IV.

Conclusions.

SDF‐1‐3′A gene polymorphism may be considered as a factor of increased susceptibility to oral cancer, and at least 1 mutated T allele of CXCR4 gene is associated with the development of stage III or IV and the induction of lymph‐node metastasis of oral cancer disease in Taiwanese. © 2009 Wiley Periodicals, Inc. Head Neck, 2009
Increased APN/CD13 and acid aminopeptidase activities in head and neck squamous cell carcinoma
Authors: Pérez Itxaro , Varona Adolfo , Blanco Lorena , Gil Javier , Santaolalla Francisco , Zabala Aitor , Ibarguen Agustin Martínez , Irazusta Jon , Larrinaga Gorka
Published: April 2009

Background.

Involvement of peptidases in carcinogenic processes of several tumor types has been investigated in recent years. Head and neck squamous cell carcinoma (HNSCC) is one of the most common cancers worldwide and accounts for more than 90% of all head and neck cancers. Increased understanding of its pathophysiology has led to implication of several proteinases, specially matrix metalloproteinases, in its genesis, growth, and dissemination. However, very little is known about involvement of peptidases in this neoplasm.

Methods.

Seventeen HNSCC tissue samples were selected for the study. Tumor and normal tissue samples were frozen for enzymatic study. The catalytic activity for a pool of peptidases (PSA, APN/CD13, APB, APA, Asp‐AP, CAP, DPPIV/CD26, NEP/CD10, and PGI) was measured fluorometrically.

Results.

The activity of 2 cell surface aminopeptidases (APN/CD13 and APA) and a cytosolic aminopeptidase (Asp‐AP) was significantly increased in HNSCC tissues.

Conclusions.

These data show the involvement of cell surface and cytosolic peptidases in the mechanisms underlying HNSCC. © 2009 Wiley Periodicals, Inc. Head Neck, 2009
Impact of reconstructive microsurgery in patients with advanced oral cavity cancers
Authors: Hanasono Matthew M. , Friel Michael T. , Klem Christopher , Hsu Patrick W. , Robb Geoffrey L. , Weber Randal S. , Roberts Dianna B. , Chang David W.
Published: April 2009

Background.

Our goal was to determine the impact of reconstructive microsurgery on the treatment of advanced oral cavity cancers.

Methods.

We reviewed 484 patients undergoing resection of T3‐4 oral cavity squamous cell cancers from 1980 to 2004. To examine how reconstructive microsurgery affects outcomes, we compared 135 patients treated prior to the introduction of free tissue transfer and 349 patients treated after the introduction of free tissue transfer.

Results.

Cancers treated after the introduction of free flaps included a significantly higher proportion of T4 compared to T3 lesions and significantly more advanced N classification lesions. Although cancers were more advanced, survival and recurrence rates were maintained and the rate of positive pathologic margins decreased significantly. In addition, fistula and tracheostomy dependence rates decreased and rates of intelligible speech increased.

Conclusion.

Reconstructive microsurgery contributes to improved oncologic outcomes in addition to better function and lower morbidity in oral cavity cancer treatment. © 2009 Wiley Periodicals, Inc. Head Neck, 2009
Attention as a cueing function during kindergarten children's dimensional change task performance
Authors: Coldren Jeffrey T. , Colombo John
Published: April 2009

The purpose of this experiment is to test whether shift flexibility in kindergarten children is a joint function of rule‐usage and inhibition of attention. Sixty‐six children were given either a distraction or facilitation condition in a computerized version of the dimensional change card sort task. In the distraction condition, the background of the post‐shift matching stimulus was inconsistent with the relevant matching dimension. In the facilitation condition, the background of the post‐shift matching stimulus was consistent with the relevant matching dimension. Results revealed that children made few errors in the standard version of the shift task, thereby supporting Cognitive complexity and control theory's contention that 5‐year‐old children shift easily across dimensions due to their use of higher‐order setting rules to solve contradictions. The proportion of errors increased however in the distraction condition suggesting that attention to the background interfered with children's ability to shift between dimensions. Therefore, these data provide evidence that refocusing attention to dimensions along with rule‐use processes affect shift flexibility and argue for the inclusion of both factors into theoretical accounts of shift performance. Copyright © 2009 John Wiley & Sons, Ltd.
MILCH SHAKE: An efficient method for constraint dynamics applied to alkanes
Authors: Bailey A. G. , Lowe C. P.
Published: April 2009

We describe a method to impose constraints in a molecular dynamics simulation. A technique developed to solve the special case of a linear topology (MILC SHAKE) is hybridized with the SHAKE algorithm. The methodology, which we term MILC‐hybridized SHAKE (or MILCH SHAKE), applies to more complex topologies. Here we consider the important case of all atom models of alkanes. Exploiting the mass difference between carbon and hydrogen we show that for higher alkanes MILCH SHAKE can be an order of magnitude faster than SHAKE. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009
Incorporating support vector machine for identifying protein tyrosine sulfation sites
Authors: Chang Wen‐Chi , Lee Tzong‐Yi , Shien Dray‐Ming , Hsu Justin Bo‐Kai , Horng Jorng‐Tzong , Hsu Po‐Chiang , Wang Ting‐Yuan , Huang Hsien‐Da , Pan Rong‐Long
Published: April 2009

Tyrosine sulfation is a post‐translational modification of many secreted and membrane‐bound proteins. It governs protein‐protein interactions that are involved in leukocyte adhesion, hemostasis, and chemokine signaling. However, the intrinsic feature of sulfated protein remains elusive and remains to be delineated. This investigation presents SulfoSite, which is a computational method based on a support vector machine (SVM) for predicting protein sulfotyrosine sites. The approach was developed to consider structural information such as concerning the secondary structure and solvent accessibility of amino acids that surround the sulfotyrosine sites. One hundred sixty‐two experimentally verified tyrosine sulfation sites were identified using UniProtKB/SwissProt release 53.0. The results of a five‐fold cross‐validation evaluation suggest that the accessibility of the solvent around the sulfotyrosine sites contributes substantially to predictive accuracy. The SVM classifier can achieve an accuracy of 94.2% in five‐fold cross validation when sequence positional weighted matrix (PWM) is coupled with values of the accessible surface area (ASA). The proposed method significantly outperforms previous methods for accurately predicting the location of tyrosine sulfation sites. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009
Characterization of two types of intermolecular interactions on halogen monoxide monohydrates
Authors: Gálvez Oscar , Gómez Pedro C. , Pacios Luis F.
Published: April 2009

Monohydrates of halogen monoxides ClO·H2O and BrO·H2O have been studied by means of DFT (B3LYP) andab initio(MP2) correlated calculations with aug‐cc‐pVnZ basis sets ranging from triple‐ up to quintuple‐ζ. These complexes might be formed in the troposphere and stratosphere and participate in chemical reactions involved in ozone depletion. Two stable structures are found that differ in the intermolecular interaction which takes place, namely: conventional XO…HOH hydrogen bond and OX…OH2halogen bond. We demonstrate that both types of interactions participate in the formation of these complexes yet all the computational methods tested predict a slightly greater stability for the latter OX…O link. Both intermolecular interactions are characterized upon analyzing electron density distribution, charge transfer effects, and electron localization domains. These analyses reveal the central role played by electron redistribution. Because of this, the greater spatial extent of the electron density in Cl or Br as compared to H could be the main cause to yield a slightly greater stability for the OX…O halogen bond with respect to the O…HO hydrogen bond. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009
Relativistic and electron‐correlation effects on magnetizabilities investigated by the Douglas‐Kroll‐Hess method and the second‐order Møller‐Plesset perturbation theory
Authors: Yoshizawa Terutaka , Hada Masahiko
Published: April 2009

Isotropic and anisotropic magnetizabilities for noble gas atoms and a series of singlet and triplet molecules were calculated using the second‐order Douglas‐Kroll‐Hess (DKH2) Hamiltonian containing the vector potential A and in part using second‐order generalized unrestricted Møller‐Plesset (GUMP2) theory. The DKH2 Hamiltonian was resolved into three parts (spin‐free terms, spin‐dependent terms, and magnetic perturbation terms), and the magnetizabilities were decomposed into diamagnetic and paramagnetic terms to investigate the relativistic and electron‐correlation effects in detail. For Ne, Kr, and Xe, the calculated magnetizabilities approached the experimental values, once relativistic and electron‐correlation effects were included. For the IF molecule, the magnetizability was strongly affected by the spin‐orbit interaction, and the total relativistic contribution amounted to 22%. For group 17, 16, 15, and 14 hydrides, the calculated relativistic effects were small (less than 3%), and trends were observed in relativistic and electron‐correlation effects across groups and periods. The magnetizability anisotropies of triplet molecules were generally larger than those of similar singlet molecules. The so‐called relativistic‐correlation interference for the magnetizabilities computed using the relativistic GUMP2 method can be neglected for the molecules evaluated, with exception of triplet SbH. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009
Modified regional self‐interaction corrected time‐dependent density functional theory for core excited‐state calculations
Authors: Nakata Ayako , Tsuneda Takao , Hirao Kimihiko
Published: April 2009

A modified regional self‐interaction correction (mRSIC) method is proposed for obtaining accurate core‐excitation energies in time‐dependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592). It takes into account the energy contributions from 2s and higher atomic orbitals that the RSIC method neglects. Furthermore, mRSIC improves the poor description for the nuclear‐electron cusp of Gaussian basis functions. The mRSIC method was combined with a long‐range correction (LC) scheme, which has been proved to give accurate valence‐, Rydberg‐, and charge transfer (CT)‐excitation energies. In so doing, it dramatically improved the accuracy of the calculated core‐excitation energies and did not affect the already accurate values of valence‐, Rydberg‐, and CT‐excitation energies produced by the LC functionals. These results mean that the combined scheme is accurate for all excitation energy forms. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009
An analytic potential energy function for the amide–amide and amide–water intermolecular hydrogen bonds in peptides
Authors: Sun Chang‐Liang , Jiang Xiao‐Nan , Wang Chang‐Sheng
Published: April 2009

An analytic potential energy function is proposed and applied to evaluate the amide–amide and amide–water hydrogen‐bonding interaction energies in peptides. The parameters in the analytic function are derived from fitting to the potential energy curves of 10 hydrogen‐bonded training dimers. The analytic potential energy function is then employed to calculate the NH…OC, CH…OC, NH…OH2, and CO…HOH hydrogen‐bonding interaction energies in amide–amide and amide–water dimers containing N‐methylacetamide, acetamide, glycine dipeptide, alanine dipeptide, N‐methylformamide, N‐methylpropanamide, N‐ethylacetamide and/or water molecules. The potential energy curves of these systems are therefore obtained, including the equilibrium hydrogen bond distances R(O…H) and the hydrogen‐bonding energies. The function is also applied to calculate the binding energies in models of β‐sheets. The calculation results show that the potential energy curves obtained from the analytic function are in good agreement with those obtained from MP2/6‐31+G** calculations by including the BSSE correction, which demonstrate that the analytic function proposed in this work can be used to predict the hydrogen‐bonding interaction energies in peptides quickly and accurately. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009
The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations
Authors: Wei Yin , Sateesh Bandaru , Maryasin Boris , Sastry G. N. , Zipse Hendrik
Published: April 2009

The formation of zwitterionic adducts between neutral nucleophiles such as NMe3 and PMe3 with neutral electrophiles such as methyl vinyl ketone (MVK) has been studied with a wide variety of theoretical methods. It has been found that hybrid density functional methods such as B3LYP are not capable of describing these zwitterionic structures as minima on the potential energy surface. This is also true for combinations of MP2 theory with basis sets lacking diffuse basis functions. The mPW1K hybrid functional, in contrast, correctly describes zwitterionic adducts as true intermediates on the PES. On the basis of this insight, a new version of the G3 compound energy scheme has been developed for the accurate description of zwitterionic structures. It has also been verified that modifications of the B2‐PLYP double‐hybrid functional are equally capable of the proper description of zwitterionic adducts. The applicability of this latter class of methods to a larger dataset involving combinations of different nucleophiles and electrophiles has been documented. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009