bluuebunny/crossref_metadata_2025 huggingface dataset:
Impacts of uncertain river flow data on rainfall‐runoff model calibration and discharge predictions
Authors: McMillan Hilary , Freer Jim , Pappenberger Florian , Krueger Tobias , Clark Martyn
Published: March 2010

In order to quantify total error affecting hydrological models and predictions, we must explicitly recognize errors in input data, model structure, model parameters and validation data. This paper tackles the last of these: errors in discharge measurements used to calibrate a rainfall‐runoff model, caused by stage–discharge rating‐curve uncertainty. This uncertainty may be due to several combined sources, including errors in stage and velocity measurements during individual gaugings, assumptions regarding a particular form of stage–discharge relationship, extrapolation of the stage–discharge relationship beyond the maximum gauging, and cross‐section change due to vegetation growth and/or bed movement. A methodology is presented to systematically assess and quantify the uncertainty in discharge measurements due to all of these sources. For a given stage measurement, a complete PDF of true discharge is estimated. Consequently, new model calibration techniques can be introduced to explicitly account for the discharge error distribution. The method is demonstrated for a gravel‐bed river in New Zealand, where all the above uncertainty sources can be identified, including significant uncertainty in cross‐section form due to scour and re‐deposition of sediment. Results show that rigorous consideration of uncertainty in flow data results in significant improvement of the model's ability to predict the observed flow. Copyright © 2010 John Wiley & Sons, Ltd.
Hospitalizations among children of survivors of childhood and adolescent cancer: A population‐based cohort study
Authors: Winther Jeanette F. , Boice John D. , Christensen Jane , Frederiksen Kirsten , Mulvihill John J. , Stovall Marilyn , Olsen Jørgen H.
Published: March 2010

Curative but potentially mutagenic cancer therapy might lead to untoward disorders and increased hospitalization among the offspring of childhood cancer survivors. Hospitalizations in childhood were evaluated in a population‐based cohort of 1,920 offspring of 3,963 childhood cancer survivors, 6,394 offspring of 5,657 siblings and 9,594 population‐based comparisons. The Danish Cancer Registry, Central Population Register and National Hospital Register were used to identify study subjects and hospitalizations. The probability for children in the offspring cohorts of being hospitalized before a given age was estimated using the Kaplan–Meier method. Hospitalization rate ratios (HRRs) were calculated using a Cox proportional hazards model with population comparisons as referent. Little differences in hospitalization histories were seen among offspring in the 3 cohorts. HRRs of overall hospitalization was 1.05 (95% CI, 0.98–1.12) for offspring of survivors and 1.01 (95% CI, 0.97–1.05) for offspring of siblings, neither of which was significantly different from that of population comparisons. No significant associations were seen for most of the main diagnostic groups of diseases including infections and perinatal disorders. A 6‐fold excess risk of hospitalization for malignant tumors in survivors' offspring, however, could largely be explained by hereditary cancer syndromes, and part of the 2‐fold excess hospitalization for benign tumors might similarly be explained by an underlying genetic susceptibility or by increased surveillance of children born to survivors. Assuming that hospitalization is an indicator of multifactorial genetic disease, the findings provide further reassurance that cancer therapies do not confer a high risk of such conditions in offspring born after treatments.
Nasopharyngeal and hypopharyngeal carcinoma risk among immigrants in Sweden
Authors: Mousavi Seyed Mohsen , Sundquist Jan , Hemminki Kari
Published: March 2010

Environmental exposures, particularly infection with Epstein‐Barr virus (EBV) and tobacco, are known risk factors for oral cancer. Studies in migrants may provide valuable insight into the environmental and genetic etiology of cancer. We wanted to define nasopharyngeal and hypopharyngeal carcinoma among immigrants in Sweden. The nationwide Swedish Family‐Cancer Database (FCD) was used to calculate standardized incidence ratios (SIRs) for nasopharyngeal and hypopharyngeal carcinomas among the first‐generation immigrants compared to the native Swedes. The FCD included 1969 and 691 cases of nasopharyngeal and hypopharyngeal carcinoma in the male and female Swedes and 178 and 65 cases in immigrants, respectively. The median age at diagnosis (years) was 63 among Swedes and 55 among immigrants. The risk of nasopharyngeal carcinoma was significantly higher in male (SIR = 35.6) and female (24.6) Southeast Asians, male (12.4) and female (34.7) North Africans, male (4.9) and female (10.9) Asian Arabs and some other male Asians immigrants (6.2 to 6.7). Among immigrants from European countries, only the men from former Yugoslavian showed an elevated risk (2.7). Hypopharyngeal carcinoma risk was only increased among the male immigrants from the Indian Subcontinent (5.4). Early life infection with EBV in countries of origin and probably a minor contribution by tobacco smoking may be the main environmental exposures influencing nasopharyngeal carcinoma risks among immigrants to Sweden. The high rates of hypopharyngeal carcinoma among Indian immigrants may point to a continued using of smokeless tobacco.
Tissue‐engineered matrices as functional delivery systems: Adsorption and release of bioactive proteins from degradable composite scaffolds
Authors: Cushnie Emily K. , Khan Yusuf M. , Laurencin Cato T.
Published: March 2010

A tissue‐engineered bone graft should imitate the ideal autograft in both form and function. However, biomaterials that have appropriate chemical and mechanical properties for grafting applications often lack biological components that may enhance regeneration. The concept of adding proteins such as growth factors to scaffolds has therefore emerged as a possible solution to improve overall graft design. In this study, we investigated this concept by loading porous hydroxyapatite‐poly(lactide‐co‐glycolide) (HA‐PLAGA) scaffolds with a model protein, cytochrome c, and then studying its release in a phosphate‐buffered saline solution. The HA‐PLAGA scaffold has previously been shown to be bioactive, osteoconductive, and to have appropriate physical properties for tissue engineering applications. The loading experiments demonstrated that the HA‐PLAGA scaffold could also function effectively as a substrate for protein adsorption and release. Scaffold protein adsorptive loading (as opposed to physical entrapment within the matrix) was directly related to levels of scaffold HA‐content. The HA phase of the scaffold facilitated protein retention in the matrix following incubation in aqueous buffer for periods up to 8 weeks. Greater levels of protein retention time may improve the protein's effective activity by increasing the probability for protein–cell interactions. The ability to control protein loading and delivery simply via composition of the HA‐PLAGA scaffold offers the potential of forming robust functionalized bone grafts. © 2010 Wiley Periodicals, Inc. J Biomed Mater Res Part A, 2010
PHBV and predifferentiated human adipose‐derived stem cells for cartilage tissue engineering
Authors: Liu Jiong , Zhao Bin , Zhang Yunqiang , Lin Yunfeng , Hu Ping , Ye Chuan
Published: March 2010

This study was conducted to investigate whether in vitro chondrogenic differentiated human adipose‐derived stem cells (hASCs) can maintain the chondrogenic phenotype in (3‐hydroxybutrate‐co‐3‐hydroxyvalerate) (PHBV) scaffolds and whether differentiated hASCs/PHBV construct can produce neocartilage in a heterotopic animal model. hASCs were cultured with or without chondrogenic media in vitro and then seeded on PHBV foams. Differentiated cell/PHBV constructs were subcutaneously implanted in nude mice for 8 or 16 weeks; nondifferentiated cell/PHBV constructs were implanted in the control group. The results in the control group showed no cartilage formation and the disappearance of the scaffold at 8 weeks. Conversely, all differentiated hASCs/PHBV implants kept their original shape throughout 16 weeks. These implants at 16 weeks had stronger chondrocytes‐specific histochemical staining than those at 8 weeks, with GAG, total collagen, and compressive moduli increased with implantation time. Cartilage lacunae were observed in all retrieved implants at 16 weeks. The chondrocytes‐specific genes were detected by RT‐PCR at 16 weeks. The remnants of PHBV were observed in the implants throughout 16 weeks. This study demonstrates that chondrogenic predifferentiated hASCs have the ability to maintain a chondrogenic phenotype in PHBV and that cell/PHBV constructs can produce neocartilage in a heterotopic site, but the degradation rates of PHBV in different environments needs more investigation. © 2010 Wiley Periodicals, Inc. J Biomed Mater Res Part A, 2010
Modification of titanium alloy surfaces for percutaneous implants by covalently attaching laminin
Authors: Gordon David J. , Bhagawati Dimpu D. , Pendegrass Catherine J. , Middleton Claire A. , Blunn Gordon W.
Published: March 2010

Percutaneous implants require a seal at the skin interface. Laminin (L‐332) is a component of the basement membrane, integral to epidermal attachment. To enhance the attachment of keratinocytes onto the surface of titanium alloy (Ti6Al4V), we attached L‐332 onto the surface using silanization (L‐332Ti6Al4V). Iodinated L‐332 was used to investigate protein attachment kinetics. L‐332Ti6Al4V remained attached after immersion in serum compared with adsorbed L‐332. Cells from a keratinocyte line (HaCaT) grown on L‐332Ti6Al4V were significantly smaller (p < 0.05) with over a 20‐fold increase in the number of adhesion plaques compared with nontreated Ti6Al4V control discs or with adsorbed L‐332 surfaces. We have shown that it is possible to augment the surface of Ti6Al4V with L‐332 and that this significantly increases the attachment of keratinocytes. © 2010 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 2010
Cationic copolymers nanoparticles for nonviral gene vectors: Synthesis, characterization, and application in gene delivery
Authors: d'Ayala Giovanna Gomez , Calarco Anna , Malinconico Mario , Laurienzo Paola , Petillo Orsolina , Torpedine Angela , Peluso Gianfranco
Published: March 2010

The major aim of nonviral delivery systems for gene therapy is to mediate high levels of gene expression with low toxicity. Nowadays, one of the most successful synthetic polycations used in gene delivery research is poly(ethylenimine) (PEI) in its high‐molecular weight (HMW) branched form. However, PEI is not the ideal transfection agent in vivo because of its overwhelming cytotoxicity. To overcome its toxic effects with a minimal impact on transfection efficiency, PEI has been conjugated with several nonionic biocompatible polymers. Here, we describe the synthesis of nanosized particles consisting of HMW PEI (25 kDa) crosslinked with poly(ε‐caprolactone) (PCL, 50–60 kDa), a biodegradable aliphatic polyester. PCL was modified by the insertion of glycidyl groups able to condense with the amines of PEI to chemically bind PEI onto PCL. The nanoparticles obtained have been characterized in relation to their physicochemical and biological properties, and the results are extremely promising in terms of low cell toxicity and high transfection efficiency. These biological effects might be related to the peculiar DNA binding to covalently connected polymeric nanoparticles, without the formation of entangled DNA/polymer‐soluble aggregates. © 2010 Wiley Periodicals, Inc. J Biomed Mater Res Part A, 2010
One pot synthesis of spiro pyrimidinethiones/spiro pyrimidinones, quinazolinethiones/quinazolinones, and pyrimidopyrimidines
Authors: Gupta Poonam , Gupta Shallu , Sachar Anand , Kour Daljeet , Singh Jasbir , Sharma Rattan L.
Published: March 2010

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Condensation of cyclohexane‐1,3‐dione/barbituric acid, thiourea/urea, and aromatic aldehyde in the mole ratio of 1:1:3 in solventless reaction in presence of NiCl2/KI afforded 1,5‐diaryl‐3‐thioxo‐2,4‐ diazaspiro[5.5]undecane‐7,11‐dione/1,5‐diaryl‐2,4‐diazaspiro[5.5]undecane‐3,7,11‐trione analogues and 7,11‐diaryl‐9‐thioxo‐2,4,8,10‐tetraazaspiro[5.5]undecane‐1,3,5,‐trione/7,11‐diaryl‐2,4,8,10‐tetraazaspiro[5.5] undecane‐1,3,5,9‐tetraone analogues, respectively. The similar condensation of cyclohexane‐1,3‐dione/cyclohexanone, thiourea/urea, and aromatic aldehyde/heteroaromatic aldehyde in the mole ratio of 1:1:1 in refluxing methanol afforded 4‐aryl/heteroaryl‐2‐thioxo‐1,2,3,4,5,6,7,8‐octahydroquinazolin‐5‐one, 4‐aryl/heteroaryl‐1,2,3,4,5,6,7,8‐octahydroquinazoline‐2,5‐dione analogues and 4‐aryl/heteroaryl‐1,2,3,4,5, 6,7,8‐octahydroquinazoline‐2‐thione, 4‐aryl/heteroaryl‐1,2,3,4,5,6,7,8‐octahydroquinazolin‐2‐one analogues, respectively. Condensation of heterocyclic active methylene compound, barbituric acid, thiourea/urea, and aromatic aldehydes under similar set of conditions in 1:1:1 mole ratio was carried which afforded 5‐aryl‐7‐thioxo‐1,2,3,4,5,6,7,8‐octahydropyrimido[4,5‐d]pyrimidine‐2,4‐dione/5‐aryl‐1,2,3,4,5, 6,7,8‐octahydropyrimido[4,5‐d]pyrimidine‐2,4,7‐trione analogues. Similar condensation of an active methine compound, 2‐acetylcyclohexanone, thiourea/urea, and aromatic aldehydes in the mole ratio of 1:1:1 produced 5‐aryl‐1‐methyl‐3‐thioxo‐2,4‐diazaspiro[5.5]undec‐1‐en‐7‐one/5‐aryl‐1‐methyl‐2, 4‐diazaspiro[5.5]undec‐1‐ene‐3, 7‐dione analogues, the spiro compounds of entirely different kind. All these identifications and characterizations have been based on the elemental analysis and spectral data. J. Heterocyclic Chem., (2010).
An efficient synthesis of 5,6‐dihydrobenzo[h]quinazoline derivatives under solvent‐free conditions
Authors: Gao Lijiu , Ji Honglou , Rong Liangce , Han Hongxia , Shi Yanhui , Tu Shujiang
Published: March 2010

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An efficient and convenient method for the preparation of 5,6‐dihydrobenzo[h]quinazoline derivatives by the multicomponent reactions of aromatic aldehydes, 3,4‐dihydronaphthalen‐1(2H)‐one and urea or acetamidine hydrochloride, in the presence of sodium hydroxide under solvent‐free conditions was reported. This method has the advantages of excellent yields, mild reaction conditions, easy work‐up, and environmentally friendly procedure. J. Heterocyclic Chem., (2010).
Efficient microwave‐assisted synthesis of ellipticine through N‐(1,4‐dimethyl‐9H‐carbazol‐3‐ylmethyl)‐N‐ tosylaminoacetaldehyde diethyl acetal
Authors: Lee Hsueh‐Yun , Chen Grace Shiahuy , Chen Chien‐Shu , Chern Ji‐Wang
Published: March 2010

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The long‐lasting problematic low yield in the D‐ring cyclization of ellipticine (1a) was dramatically improved through N‐(1,4‐dimethylcarbazol‐3‐ylmethyl)‐N‐tosylaminoacetaldehyde diethyl acetal with microwave irradiation. The overall yield of 1a starting from indole was significantly increased by 25‐fold. This new approach is superior to reported methods in yields and, reaction time, and it provides efficient access to a broad spectrum of ellipticine derivatives. J. Heterocyclic Chem., (2010).
Facile and one pot synthetic routes for various novel, differently fused and promising heteropolycycles
Authors: Gupta Shallu , Gupta Poonam , Sachar Anand , Sharma R. L.
Published: March 2010

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Four‐component one pot cyclocondensation of aromatic aldehydes 1, ethyl cyanoacetate 2, barbituric acid 3 and ammonium acetate in methanol gave substituted and functionalised pyrido[2,3‐d]pyrimidine derivatives 4 and 4′ after initial Knoevenagel, subsequent Micheal and final heterocyclization reactions. Compounds 4 on reaction with different active methylene compounds resulted in the formation of again functionalized and diversly substituted pyrimidonaphthyridines 5‐7, 9 and benzo[b] pyrimidonaphthyridines 8. The various compounds of systems 7 and 8 on further condensation with the reactive and mostly the bifunctional moieties like urea/thiourea, and 2‐aminopyridine generated the novel and differently fused dipyrimidonaphthyridines 10/11 and pyrimidonaphthyridinoquinazolines 13/14, and pyridopyrimido‐ pyrimido[1,8]naphthyridines 15 and pyrimidonaphthyridino‐ pyridoquinazolines 16, respectively, hitherto unknown in literature. Compounds 7 on condensation with o‐phenylenediamine produced novel pyrimidonaphthyridinobenzodiazepines 12. Other novel systems like pyrido[2,3‐d;6,5‐d′]dipyrimidines 17, dipyrimido[4,5‐b:5′,4′‐g][1,8]naphthyridines 18, 1,3,4,6,7,8,9,11‐octazabenzo[de]naphthacenes 19, dipyrimido[4,5‐b:5′,4′‐g][1,8]naphthyridines 20, pyrimido[5′,4′:6,7][1,8]naphthyridino[4,3‐b][1,5]benzodiazepines 21, dipyrimido[4,5‐b:4′,5′‐f][1,8]naphthyridines 22 and dipyrimido [4,5‐b:5′,4′‐g][1,8] naphthyridines 23 have also been generated in this study. J. Heterocyclic Chem., (2010).
Modelling mass analyzer performance with fields determined using the boundary element method
Authors: Gibson J. Raymond , Evans Kenneth G. , Taylor Stephen
Published: March 2010

Computer modelling is widely used in the design of mass analysers to evaluate proposed designs and determine the effects of manufacturing imperfections. For quadrupole mass filters and ion traps, the models require accurate values of the electric field throughout the regions of the analyser in which ions travel. Most published results using models to predict mass analyser behaviour use electric fields computed with finite element (FE) or finite difference (FD) method. However, the boundary element method (BEM) is capable of achieving the same, or higher, accuracy with both computation times and memory requirements that are at least an order of magnitude less than those required by FE and FD methods. In this paper, electric field evaluation is performed using the BEM formulated in a manner described by previous workers; modifications to their method are described, which lead to higher accuracy field values. Simultaneous equation solution techniques are incorporated, which avoid solutions that are physically not realistic. The performance of linear quadrupole mass spectrometers with hyperbolic, circular and planar section electrodes has been determined using fields computed using these methods and compared with previous results obtained by alternative field computation techniques and with experiment. Behaviour of an ion trap mass spectrometer with circular symmetry has also been investigated. The results demonstrate that in each case using the BEM to determine the fields produces the observed behaviour. Copyright © 2010 John Wiley & Sons, Ltd.
Double‐blind study of pardoprunox, a new partial dopamine agonist, in early Parkinson's disease
Authors: Bronzova Juliana , Sampaio Cristina , Hauser Robert A. , Lang Anthony E. , Rascol Olivier , Theeuwes Ad , van de Witte Serge V. , van Scharrenburg Guus ,   on behalf of the Bruegel Study Group
Published: March 2010

This study examined the efficacy and safety of the partial dopamine agonist, pardoprunox (SLV308), in the treatment of patients with early Parkinson's disease (PD). Patients were randomized to receive pardoprunox (n = 69) or placebo (n = 70). Pardoprunox was titrated to each patient's optimal dose (9–45 mg/d) over 2 to 6 weeks and then maintained at this dose for a further 3 weeks. Concomitant anti‐Parkinson treatment was not permitted. In the primary analysis, Unified PD Rating Scale (UPDRS)‐Motor score was improved in pardoprunox‐treated patients (overall mean dose 23.8 mg/d; −7.3 points), as compared with placebo (−3.0 points; P = 0.0001), from baseline to end point. At end point, there were more responders (≥30% reduction in UPDRS‐Motor score) in the pardoprunox group (50.7%) than in the placebo group (15.7%; P < 0.0001). In other secondary analyses, UPDRS‐activities of daily living (ADL) and ‐ADL+Motor scores were also significantly more improved in the pardoprunox group. Nausea was reported by 32 of 68 (47.1%) pardoprunox‐treated patients (vs. 3/70, 4.3%, placebo‐treated patients), with dizziness, somnolence, headache, and asthenia also reported by ≥10 patients. In this exploratory proof‐of‐concept study, pardoprunox significantly improved motor function in patients with early PD. The efficacy and safety profile of pardoprunox justifies its further investigation in PD. © 2010 Movement Disorder Society
Substantia nigra echogenicity in progressive supranuclear palsy
Authors: Ebentheuer Jens , Canelo Monica , Trautmann Ellen , Trenkwalder Claudia
Published: March 2010

A normoechogenic substantia nigra (SN) is a typical finding in transcranial sonography in patients with progressive supranuclear palsy (PSP), whereas in patients with Parkinson's disease a hyperechogenic SN is characteristic. A recent classification scheme recommends the differentiation of PSP patients into those with Richardson's syndrome (RS) and those with PSP‐Parkinsonism (PSP‐P). We investigated 34 PSP patients (27 RS, 7 PSP‐P) with ultrasound of the substantia nigra in search of differentiations in the two groups. We found that most of the PSP‐P patients, according to recently published criteria, had a hyperechogenic SN (6 of 7): right (cm2) median 0.22, 25% percentile 0.21 and 75% percentile 0.36 (cm2); left (cm2) median 0.21, 25% percentile 0.20 and 75% percentile 0.30 and a normal third ventricle (mean mm) ±SD: 7.1 ± 2.43). In RS patients a normoechogenic SN (26 of 27) and an enlarged third ventricle (mean mm) ±SD: 10.3 ± 2.41) was found. These differences may elucidate the pathological differences of RS and PSP‐P. © 2010 Movement Disorder Society
Prevention of lymphatic injuries in surgery
Authors: Francesco Boccardo , Corrado Campisi , Giuseppe Murdaca , Emanuela Benatti , Chiara Boccardo , Francesco Puppo , Corradino Campisi
Published: March 2010

Background:

The problem of prevention of lymphatic injuries in surgery is extremely important if we think about the frequency of both early complications such as lymphorrhea, lymphocele, wound dehiscence, and infections and late complications such as lymphangites and lymphedema. Nowadays, it is possible to identify risk patients and prevent these lesions or treat them at an early stage. This article helps to demonstrate how it is important to integrate diagnostic and clinical findings to better understand how to properly identify risk patients for lymphatic injuries and, therefore, when it is useful and proper to do prevention.

Methods:

Authors report their experiences in the prevention and treatment of lymphatic injuries after surgical operations and trauma. After an accurate diagnostic approach, prevention is based on different technical procedures among which microsurgical procedures. It is very important to follow‐up the patient not only clinically but also by lymphoscintigraphy.

Results and Conclusions:

It was identified a protocol of prevention of secondary limb lymphedema that included, from the diagnostic point of view, lymphoscintigraphy and, as concerns therapy, it also recognized a role to early microsurgery. It is necessary to accurately follow‐up the patient who has undergone an operation at risk for the appearance of lymphatic complications and, even better, to assess clinically and by lymphoscintigraphy the patient before surgical operation. © 2010 Wiley‐Liss, Inc. Microsurgery, 2010.
1H‐, 13C‐, and 15N‐NMR chemical shifts for selected glucosides and ribosides of aromatic cytokinins
Authors: Vícha Jan , Maloň Michal , Veselá Petra , Humpa Otakar , Strnad Miroslav , Marek Radek
Published: March 2010

The 1H and 13C NMR resonances of 16 purine glucosides were assigned by a combination of one‐ and two‐dimensional NMR experiments, including gs‐COSY, gs‐HSQC, and gs‐HMBC, in order to characterize the effect of substituent and the position of glucose unit on the NMR chemical shifts. In addition, 15N NMR chemical shifts for selected derivatives were investigated by using 1H15N chemical shift correlation techniques. To map the influence of sugar moiety on the directly bonded nitrogen atom, selected N9‐glucosides and their ribose analogs were compared. Characteristic long‐range 1H15N coupling constants, measured by using 1H15N gradient‐selected single‐quantum multiple bond correlation (GSQMBC), are also reported and discussed. All compounds investigated here belong to cytokinins, an important group of plant hormones. Copyright © 2010 John Wiley & Sons, Ltd.
Distribution and mobility of phosphates and sodium ions in cheese by solid‐state 31P and double‐quantum filtered 23Na NMR spectroscopy
Authors: Gobet Mallory , Rondeau‐Mouro Corinne , Buchin Solange , Le Quéré Jean‐Luc , Guichard Elisabeth , Foucat Loïc , Moreau Céline
Published: March 2010

The feasibility of solid‐state magic angle spinning (MAS) 31P nuclear magnetic resonance (NMR) spectroscopy and 23Na NMR spectroscopy to investigate both phosphates and Na+ ions distribution in semi‐hard cheeses in a non‐destructive way was studied. Two semi‐hard cheeses of known composition were made with two different salt contents. 31P Single‐pulse excitation and cross‐polarization MAS experiments allowed, for the first time, the identification and quantification of soluble and insoluble phosphates in the cheeses. The presence of a relatively ‘mobile’ fraction of colloidal phosphates was evidenced. The detection by 23Na single‐quantum NMR experiments of all the sodium ions in the cheeses was validated. The presence of a fraction of ‘bound’ sodium ions was evidenced by 23Na double‐quantum filtered NMR experiments. We demonstrated that NMR is a suitable tool to investigate both phosphates and Na+ ions distributions in cheeses. The impact of the sodium content on the various phosphorus forms distribution was discussed and results demonstrated that NMR would be an important tool for the cheese industry for the processes controls. Copyright © 2010 John Wiley & Sons, Ltd.
Theoretical study of bifurcated hydrogen bonding effects on the 1J(N,H), 1hJ(N,H), 2hJ(N,N) couplings and 1H, 15N shieldings in model pyrroles
Authors: Afonin Andrei V. , Vashchenko Alexander V.
Published: March 2010

According to the density functional theory calculations, the X···H···N (XN, O) intramolecular bifurcated (three‐centered) hydrogen bond with one hydrogen donor and two hydrogen acceptors causes a significant decrease of the 1hJ(N,H) and 2hJ(N,N) coupling constants across the NH···N hydrogen bond and an increase of the 1J(N,H) coupling constant across the NH covalent bond in the 2,5‐disubsituted pyrroles. This occurs due to a weakening of the NH···N hydrogen bridge resulting in a lengthening of the N···H distance and a decrease of the hydrogen bond angle at the bifurcated hydrogen bond formation. The gauge‐independent atomic orbital calculations of the shielding constants suggest that a weakening of the NH···N hydrogen bridge in case of the three‐centered hydrogen bond yields a shielding of the bridge proton and deshielding of the acceptor nitrogen atom. The atoms‐in‐molecules analysis shows that an attenuation of the 1hJ(N,H) and 2hJ(N,N) couplings in the compounds with bifurcated hydrogen bond is connected with a decrease of the electron density ρH···N at the hydrogen bond critical point and Laplacian of this electron density ∇2ρH···N. The natural bond orbital analysis suggests that the additional NH···X interaction partly inhibits the charge transfer from the nitrogen lone pair to the σ*NH antibonding orbital across hydrogen bond weakening of the 1hJ(N,H) and 2hJ(N,N) trans‐hydrogen bond couplings through Fermi‐contact mechanism. An increase of the nitrogen s‐character percentage of the NH bond in consequence of the bifurcated hydrogen bonding leads to an increase of the 1J(N,H) coupling constant across the NH covalent bond and deshielding of the hydrogen donor nitrogen atom. Copyright © 2010 John Wiley & Sons, Ltd.
Quantitative proteomics study of breast cancer cell lines isolated from a single patient: Discovery of TIMM17A as a marker for breast cancer
Authors: Xu Xiaoen , Qiao Meng , Zhang Yang , Jiang Yinghua , Wei Ping , Yao Jun , Gu Bo , Wang Yaqi , Lu Jing , Wang Zhigang , Tang Zhaoqing , Sun Yihong , Wu Wenshu , Shi Qian
Published: March 2010

The proteins involved in breast cancer initiation and progression are still largely elusive. To gain insights into these processes, we conducted quantitative proteomic analyses with 21T series of breast cell lines, which include a normal, primary tumor and a metastatic tumor that were isolated from a single patient. Stable isotope labeling of amino acid in cell culture followed by LC‐MS/MS analysis was performed and deregulated proteins were identified using statistical analysis. Gene ontology analysis revealed that proteins involved in metabolic processes were the most deregulated in both tumorigenesis and metastasis. Interaction network analysis indicated that ERBB2 signaling played a critical role in tumorigenesis. In addition to known markers such as ERBB2 and E‐cadherin, novel markers, including BRP44L, MTHFD2 and TIMM17A, were found to be overexpressed in 21T breast cancer cells and verified in additional breast cell lines. mRNA expression analysis as well as immunohistochemistry analysis in breast cancer tissues indicated that expression level of TIMM17A was directly correlated with tumor progression, and survival analysis suggested that TIMM17A was a powerful prognosis factor in breast cancer. More interestingly, overexpression and siRNA knockdown experiments indicated an oncogenic activity of TIMM17A in breast cancer. Our study provides a list of potential novel markers for breast cancer tumorigenesis and metastasis using a unique cell model. Further studies on TIMM17A as well as other markers on the list may reveal mechanisms that result in more effective therapeutics for cancer treatment.
Identification of toxicological biomarkers of di(2‐ethylhexyl) phthalate in proteins secreted by HepG2 cells using proteomic analysis
Authors: Choi Seonyoung , Park So‐Young , Jeong Ji , Cho Eunkyung , Phark Sohee , Lee Min , Kwak Dongsub , Lim Ji‐Youn , Jung Woon‐Won , Sul Donggeun
Published: March 2010

The effects of di(2‐ethylhexyl) phthalate (DEHP) on proteins secreted by HepG2 cells were studied using a proteomic approach. HepG2 cells were exposed to various concentrations of DEHP (0, 2.5, 5, 10, 25, 50, 100, and 250 μM) for 24 or 48 h. 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyl tetrazolium bromide (MTT) and comet assays were then conducted to determine the cytotoxicity and genotoxicity of DEHP, respectively. The MTT assay showed that 10 μM DEHP was the maximum concentration that did not cause cell death. In addition, the DNA damage in HepG2 cells exposed to DEHP was found to increase in a dose‐ and time‐dependent fashion. Proteomic analysis using two different pI ranges (4–7 and 6–9) and large size 2‐DE revealed the presence of 2776 protein spots. A total of 35 (19 up‐ and 16 down‐regulated) proteins were identified as biomarkers of DEHP by ESI‐MS/MS. Several differentiated protein groups were also found. Proteins involved in apoptosis, transportation, signaling, energy metabolism, and cell structure and motility were found to be up‐ or down‐regulated. Among these, the identities of cystatin C, Rho GDP inhibitor, retinol binding protein 4, gelsolin, DEK protein, Raf kinase inhibitory protein, triose phosphate isomerase, cofilin‐1, and haptoglobin‐related protein were confirmed by Western blot assay. Therefore, these proteins could be used as potential biomarkers of DEHP and human disease associated with DEHP.
An NMR investigation of the existence of halide and carboxylate co‐solute effects on the rotational barrier about the CN bonds in urea and thiourea
Authors: Gerken James B. , Ross Scott
Published: March 2010

Rotational barriers of the NH2 group in thiourea and benzylurea in solution become slightly larger in the presence of anionic hydrogen‐bond acceptors. The interactions between the NH bond and different anions were investigated in acetonitrile solution using 1H{14N} variable‐temperature NMR. Line‐shape analyses of the spectra show a weakly anion‐dependent increase in ΔG‡ of rotation, with benzoate having the strongest effect and iodide the weakest. Hydrogen‐bonding acidities of benzylurea and thiourea were also measured on the Abraham solute hydrogen‐bond acidity scale by proton NMR. Copyright © 2010 John Wiley & Sons, Ltd.
Theoretical features of macrocyclization equilibria and their application on transacetalation based dynamic libraries
Authors: Di Stefano Stefano
Published: March 2010

The theoretical treatment of macrocyclization reactions under thermodynamic control is overviewed in the light of recent growing interest toward Dynamic Combinatorial Chemistry (DCC). The rules governing the equilibrium processes in Dynamic Library (DL) under conditions of perfect mass balance are illustrated. Data related to transacetalation reactions of cyclophane formaldehyde acetals are thoroughly discussed as remarkable examples of systems where experiments and theory make a good match. Copyright © 2010 John Wiley & Sons, Ltd.
Proteome analysis of a plasma membrane‐enriched fraction at the placental feto‐maternal barrier
Authors: Zhang Qi , Schulenborg Thomas , Tan Tao , Lang Barbara , Friauf Eckhard , Fecher‐Trost Claudia
Published: March 2010

Purpose: We want to identify proteins that are part of or associated with the plasma membrane of the human feto‐maternal barrier, which is crucially important for nutrient, gas, and waste exchange between the mother and the fetus. All transfer processes occur through one specialized endothelial cell layer, the multinuclear syncytiotrophoblast (STB). Specifically, the apical plasma membrane of the STB interacts with the maternal blood and is the site of initial transport processes across the placenta.

Experimental design: We used a proteomic approach that employed the enrichment of apical STB membranes isolated from healthy placentae by ultracentrifugation and saccharose gradient centrifugation steps in combination with 1‐D SDS‐PAGE and ESI‐MS analysis.

Results: We identified 296 different proteins, 175 of which were integral and peripheral membrane proteins, partially containing 1–12 transmembrane domains or lipid anchors. One hundred and sixty‐one proteins (54%) were allocated to the plasma membrane.

Conclusions and clinical relevance: A high number of transporters, receptors, and proteins involved in signal transduction processes and vesicular trafficking were identified for the first time at the feto‐maternal barrier. Our results are valuable sources for further studies of the cell physiology of the healthy placenta at the time of birth or the pathophysiology of several pregnancy disorders.
Improving the solubility of anti‐LINGO‐1 monoclonal antibody Li33 by isotype switching and targeted mutagenesis
Authors: Pepinsky R. Blake , Silvian Laura , Berkowitz Steven A. , Farrington Graham , Lugovskoy Alexey , Walus Lee , Eldredge John , Capili Allan , Mi Sha , Graff Christilyn , Garber Ellen
Published: March 2010

Monoclonal antibodies (Mabs) are a favorite drug platform of the biopharmaceutical industry. Currently, over 20 Mabs have been approved and several hundred others are in clinical trials. The anti‐LINGO‐1 Mab Li33 was selected from a large panel of antibodies by Fab phage display technology based on its extraordinary biological activity in promoting oligodendrocyte differentiation and myelination in vitro and in animal models of remyelination. However, the Li33 Fab had poor solubility when converted into a full antibody in an immunoglobulin G1 framework. A detailed analysis of the biochemical and structural features of the antibody revealed several possible reasons for its propensity to aggregate. Here, we successfully applied three molecular approaches (isotype switching, targeted mutagenesis of complementarity determining region residues, and glycosylation site insertion mutagenesis) to address the solubility problem. Through these efforts we were able to improve the solubility of the Li33 Mab from 0.3 mg/mL to >50 mg/mL and reduce aggregation to an acceptable level. These strategies can be readily applied to other proteins with solubility issues.
H2+ dynamical properties in the electronic states 7jσ, 8jσ, 8kσ, 7iπ, and 8jp
Authors: Kiametis Alessandra S. , Matheus Thiago A. M. , Fonseca A. L. A. , Silva Geraldo Magela E , Gargano Ricardo
Published: March 2010

We have theoretically calculated the H dynamical properties in the electronic states 7jσ, 8jσ, 8kσ, 7iπ, and 8jπ. More precisely, we have evaluated the H rovibrational energies, ωe, ωexe, ωeye, and γe using electronic energies obtained from the solution of Hamilton–Jacobi equation in association with the series established by Wind–Jaffe. The ωe calculated values are in a good accordance with theoretical data available in the literature. Furthermore, the H rovibrational energies, ωexe, ωeye, and γe values are shown here for the first time in the literature. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Characterization of acidity in [B], [Al], and [Ga] isomorphously substituted ZSM‐5: Embedded DFT/UFF approach
Authors: Jungsuttiwong Siriporn , Lomratsiri Jarun , Limtrakul Jumras
Published: March 2010

The structure and electronic properties of the Brønsted acid site in B, Al or Ga isomorphously substituted ZSM‐5 zeolites were studied by using quantum cluster and embedded ONIOM approaches. In the former approach, zeolites are modeled by 5T and 12T quantum clusters, where T represents a Si or Al atom. In the latter model, called “Embedded ONIOM”, the long‐range interactions of the zeolite lattice beyond the 12T quantum cluster is included via optimized point charges added to the ONIOM(B3LYP/6‐31G(d,p):UFF). Inclusion of the extended zeolitic framework covering the nanocavity has an effect on the structure and adsorption properties. We found that the OH distances and v OH of the acidic proton in zeolite obtained from both models can predict the trend of acid strength as: B‐ZSM‐5 < Ga‐ZSM‐5 < Al‐ZSM‐5, which is in very good agreement with the experimental sequence. Furthermore, the PA data calculated from E‐ONIOM is also consistent with the experimental trend: B‐ZSM‐5 < Ga‐ZSM‐5 < Al‐ZSM‐5. It has, therefore, been demonstrated that our embedded ONIOM model provides accurate performance and can be one of the useful and affordable methods for future mechanistic studies involving petrochemical reactions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Metabolism of mequindox in liver microsomes of rats, chicken and pigs
Authors: Liu Zhao‐Ying , Huang Ling‐Li , Chen Dong‐Mei , Yuan Zong‐Hui
Published: March 2010

Mequindox, 3‐methyl‐2‐quinoxalinacetyl‐1,4‐dioxide, is a quinoxaline‐N,N‐dioxide used in veterinary medicine as a antibacterial in China. To gain an understanding of the interspecies differences in the metabolism of mequindox, comparative metabolite profiles were qualitatively and quantitatively carried out for the first time in rat, chicken and pig liver microsomes by high‐performance liquid chromatography combined with hybrid ion trap/time‐of‐flight mass spectrometry. A total of 14 metabolites were characterized based on their accurate MS2spectra and known structure of mequindox. Thein vitrometabolic pathways of mequindox in three species were proposed as N→O group reduction, carbonyl reduction, N→O group reduction followed by carbonyl reduction or methyl mono‐hydroxylation. A metabolic pathway involving N→O group reduction followed by acetyl group mono‐hydroxylation in only chicken was also proposed. There was also quantitative species difference for mequindox metabolism in three species. 1‐Desoxymequindox was the main metabolite in all species, but otherwise there were some qualitative interspecies differences in mequindox major metabolites. This work has revealed biotransformation characteristics of mequindox among different species, and moreover will further facilitate the explanations of the biological activities of mequindox in animals. Copyright © 2010 John Wiley & Sons, Ltd.
Black and white – does melanin change the bulk carbon and nitrogen isotope values of feathers?
Authors: Michalik Andreas , McGill Rona A. R. , Furness Robert W. , Eggers Till , van Noordwijk Hendrika J. , Quillfeldt Petra
Published: March 2010

Bird feathers are employed in a wide range of carbon and nitrogen isotope studies relating to diet and migration. Feathers are chemically inert with respect to carbon and nitrogen, after synthesis. It has always been assumed that feathers show isotope values characteristic of keratin, a fibrous structural protein from which they are formed. Little attention has been paid to other components of feathers such as melanin or carotenoids. Melanin is synthesized from tyrosine, which is depleted in both 13C and 15N. We compared isotope values of coeval black and white feathers in four different species. Black feather parts were in all cases significantly depleted in 13C relative to white feather parts but in most species no clear trend was discernable for 15N. We suggest that additional evaluation may be required to characterize the carbon and nitrogen isotope contribution of feather pigments like carotenoids. Care should be taken in future stable isotope studies when comparing differently coloured feathers. Copyright © 2010 John Wiley & Sons, Ltd.
Pressure‐assisted tryptic digestion using a syringe
Authors: Yang Hyo‐Jik , Hong Jangmi , Lee Sunyoung , Shin Seongjae , Kim Jinhee , Kim Jeongkwon
Published: March 2010

A simple and effective digestion method was developed using a syringe. A 3 mL syringe was used to apply a pressure of 6 atm to expedite tryptic digestion. Application of a pressure of 6 atm during digestion resulted in better digestion efficiency than digestion under atmospheric pressure. The protein peaks in the matrix‐assisted laser desorption/ionization mass spectra of three model proteins (cytochrome c, horse heart myoglobin, and bovine serum albumin (BSA)) completely disappeared within 30 min at 37°C under a pressure of 6 atm, with greater numbers of peptides observed in 30 min pressure‐assisted digestion than in overnight atmospheric pressure digestion. This is mostly due to the miscleaved peptides. Similar sequence coverages were obtained for 30 min pressure‐assisted digestion and overnight atmospheric pressure digestion of the three model proteins (92% vs. 88% for cytochrome c, 100% vs. 97% for horse heart myoglobin, and 53% vs. 53% for BSA). Copyright © 2010 John Wiley & Sons, Ltd.
Actuator/sensor modeling for vibration of FGM solid circular plate using Reissner‐Mindlin plate theory
Authors: Jafari Mehrabadi S. , Kargarnovin M.H. , Najafizadeh M.M.
Published: March 2010

In this paper, the vibration of a constant thickness circular plate made of functionally graded material (FGM) is controlled by implementing two piezoelectric layers as a sensor and an actuator. Assuming that the material properties of FGM plate vary only in the thickness direction according to the power law manner, the governing differential equations are derived based on the Reissner‐Mindlin plate theory (RMPT). Moreover, in a parallel work another set of differential equations are also derived using classical plate theory (CPT). Then for two different kinds of plate boundary conditions these coupled differential equations are solved using separation of variable technique and obtained results out of two different theories are compared. Moreover, the effect of exact position of neutral plane, the effects of the power index, feedback gain, aspect ratio of radius‐to‐thickness, thickness of the sensor and actuator layers on the principle natural frequency of the compound plate are studied. Finally, the effects of power index and feedback gain on the higher vibrational modes of the system are investigated.
Strain induced transient effects of filler reinforced elastomers with respect to the Payne‐Effect: experiments and constitutive modelling
Authors: Rendek M. , Lion A.
Published: March 2010

Filler‐reinforced rubber shows many interesting nonlinear effects under cyclic deformations. As a result of the dynamic loading, a change in the materials' microstructure and hence in the dynamic behaviour of the elastomer is observed. In this context, the frequency‐, amplitude‐, temperature‐, and the preload‐dependence are well‐known effects. Additionally, pronounced thermomechanical couplings are observed, e.g., heat build‐up phenomena. Mechanical coupling effects can be demonstrated by studying the transient dynamic behaviour of the Payne‐effect (amplitude dependence). Using the technique of dynamical mechanical analysis (DMA) the mentioned effects can be investigated in a very comfortable way. To study the process dependence of the dynamic modulus, bimodal DMA tests and transient multistep tests have been carried out. The non‐trivial postprocessing of the bimodal measurements is shortly explained in the paper. The approach of finite nonlinear viscoelasticity with additional internal variables provides an excellent basis for constitutive material modelling. The thermodynamical consistency of the developed constitutive model is demonstrated. This offers the possibility to represent thermomechanical coupling effects like the dissipative heat build‐up. A series of numerical results of FEM simulations under more complicated transient loading histories, computed with the developed and implemented material model, are presented.
Weight function for an edge crack in an infinite orthotropic strip under normal point loading
Authors: Das S.
Published: March 2010

In this paper, the problem of an edge crack of finite length, situated in an orthotropic infinite strip of finite thickness h, under normal point loading has been considered. The displacements and stresses for orthotropic elasticity in plane strain condition are expressed in terms of two harmonic functions. The problem is resolved in a simplistic manner by seeking the solution of a pair of simultaneous integral equations with Cauchy type singularities which have finally been solved through finite Hilbert Transform technique. For large h, the analytical expression of the stress intensity factor (SIF) at the crack tip is obtained, which corresponds to the weight function of a crack under normal point loading. The numerical results of the normalized stress intensity factor at different arbitrary locations of the crack surface and various values of crack length have been computed for a particular orthotropic material (Steel‐Mylar composite) and the results are depicted graphically.
Massive rotator cuff tears: functional outcome after debridement or arthroscopic partial repair
Authors: Berth Alexander , Neumann Wolfram , Awiszus Friedemann , Pap Géza
Published: March 2010

Background

The surgical treatment of massive rotator cuff tears (RCT) is still controversial and can be based on a variety of different surgical repair methods. This study investigated the effectiveness of arthroscopic debridement or arthroscopic partial repair in patients with massive RCT.

Materials and methods

This prospective, randomized study involved forty-two patients with massive RCT (fatty infiltration stage 3 or 4) treated with either arthroscopic partial repair or arthroscopic debridement were selected to detect possible differences in functional outcome. Both groups were matched according to age and gender. Patients were examined before, and 16 ± 3 and 24 ± 2 months after surgery. The status of the rotator cuff repair was determined using ultrasonographic evaluation.

Results

Regardless of the treatment group, postoperative results demonstrated highly significant improvements compared with preoperative values in most parameters. The overall Constant score in the partial repair group was superior to the outcome in the debridement group (P < 0.01, F = 8.561), according to better results in abduction (P < 0.01, F = 13.249), activity (P < 0.01, F = 21.391) and motion (P < 0.01, F = 4.967). All treatment groups had similar pain relief (P = 0.172, F = 1.802) and satisfaction, reflected in equal values of disabilities of the arm, shoulder and hand (DASH) score (P = 0.948, F = 0.004). Ultrasonography revealed structural failure of the partial rotator cuff repair in 52% at final follow-up.

Conclusions

During the follow-up period all patients in our series had good or satisfactory outcome after rotator cuff surgery. Regardless of high rates of structural failure of the partial rotator cuff repair, the results of arthroscopic partial rotator cuff repair demonstrated slightly better functional outcome than debridement.