bluuebunny/crossref_metadata_2025 huggingface dataset:
Blood Flow Measurements during Hemodialysis Vascular Access Interventions - Catheter-Based Thermodilution or Doppler Ultrasound?
Authors: Heerwagen Søren T. , Hansen Marc A. , Schroeder Torben V. , Ladefoged Søren D. , Lönn Lars
Published: July 2011

Purpose

To test the clinical performance of catheter-based thermodilution and Doppler ultrasound of the feeding brachial artery for blood flow measurements during hemodialysis vascular access interventions.

Methods

Thirty patients with arteriovenous fistulas who underwent 46 interventions had access blood flow measured before and after every procedure. Two methods, catheter-based thermodilution and Doppler ultrasound, were compared to the reference method of ultrasound dilution. Catheter-based thermodilution and Doppler ultrasound were performed during the endovascular procedures while flow by ultrasound dilution was determined within three days of the procedure. The methods were compared using regression analysis and tested for systematic bias.

Results

Failure to position the thermodilutional catheter correctly was observed in 8 out of 46 (17%) pre-intervention measurements. Post-intervention measurements and ultrasound measurements were feasible in all patients. The average level of agreement was good when comparing catheter-based thermodilution to ultrasound dilution. However, blood flow by ultrasound dilution may differ by ±130 mL/min (±22%) at a flow level of 600 mL/min by thermodilution. Results from Doppler ultrasound displayed a moderate level of agreement on average when compared to ultrasound dilution. Blood flow by ultrasound dilution may differ by ±160 mL/min (±27%) at a flow level of 600 mL/min by Doppler ultrasound. No systematic bias was detected by either method.

Conclusions

On average, results from catheter-based thermodilution were more in agreement with results from the ultrasound dilution technique compared to Doppler ultrasound. However, considering the cost and the high technical failure rate of the thermodilutional system, we recommend the use of ultrasound.
Affinity purification of a framework 1 engineered mouse/human chimeric IgA2 antibody from tobacco
Authors: Boes A. , Spiegel H. , Delbrück H. , Fischer R. , Schillberg S. , Sack M.
Published: July 2011

Complex multimeric proteins such as dimeric and secretory immunoglobulin A (IgA) can be difficult to produce in heterologous systems, although this has been achieved using several platforms including plants. As well as topical mucosal applications, dimeric IgA (dIgA), and secretory IgA (sIgA) can be used in tumor and anti‐viral therapy, where their more potent cell‐killing properties may increase their efficacy compared to current drugs based on IgG. However, the development of therapeutic IgA formats is hampered by the need to co‐express four different polypeptides, and the inability to purify such molecules using conventional protein A or protein G affinity chromatography. The light chain (LC)‐specific affinity ligand protein L is a potential alternative, but it only recognizes certain kappa light chain (LC(κ)) subtypes. To overcome these limitations, we have adapted a framework‐grafting approach to introduce LCs that bind protein L into any IgA. As a model, we used the chimeric anti‐human chorionic gonadotropin (hCG) antibody cPIPP, since this contains a murine LC(κ) subtype that does not bind protein L. Grafting was achieved by replacing selected framework region 1 (FR1) residues in the cPIPP LC(κ) variable domain with corresponding residues from LC(κ) subtypes that can bind protein L. The grafted antibody variants were successfully purified by protein L affinity chromatography. These modifications affected neither their antigen‐binding properties nor the yields achieved by transient expression in tobacco plants. Our results therefore show that LC FR1 grafting can be used as generic strategy for the purification of IgA molecules. Biotechnol. Bioeng. 2011;108: 2804–2814. © 2011 Wiley Periodicals, Inc.
Contactless Conductivity Detection in Capillary Electrophoresis Employing Capillaries with Very Low Inner Diameters
Authors: Tůma Petr , Samcová Eva , Štulík Karel
Published: July 2011

The behaviour of a contactless conductivity detector was studied in its application to capillary electrophoresis employing quartz capillaries with inner diameters (i.d.) of 10 to 75 µm. The detector output signal was measured using KCl as the test electrolyte, within a KCl concentration range from 0 to 100 mmol/L, corresponding to specific conductivities from 0 to 1295 mS/m. When using capillaries with high inner diameters, then the signal‐to‐noise ratio is high in electrolytes of low conductivity. On the other hand, the use of capillaries with low i.d. values is useful in separations employing solutions of high conductivities. The advantages of capillaries with small i.d. values, combined with contactless conductivity detection, are demonstrated on separations of mixtures of inorganic ions and on separations of neutral mono‐ and disaccharides.
In vitro antioxidant and antigenotoxic potentials of 3,5‐O‐di‐galloylquinic acid extracted from Myrtus communis leaves and modulation of cell gene expression by H2O2
Authors: Ines Skandrani , Ines Bouhlel , Wissem Bhouri , Mohamed Ben Sghaier , Nawel Hayder , Dijoux‐Franca Marie‐Genviève , Kamel Ghedira , Leïla Chekir‐Ghedira
Published: July 2011

3,5‐O‐di‐galloylquinic acid (DGQA) purified from leaves of Myrtus communis was investigated for its antioxidative, antiproliferative and antigenotoxic activities. Antioxidant activity was determined by the ability of the compound to inhibit lipid peroxidation induced by H2O2 in the K562 cell line. The pure molecule displayed an important malondialdehyde formation inhibition percentage (82.2%). Moreover, this compound exhibited an inhibitory effect against H2O2‐induced genotoxicity, using the comet assay. A protective effect of the same molecule was also revealed when assessing the gene expression of the chronic myelogenous leukemia cell line (K562), stressed with H2O2. For this purpose, we used a cDNA‐microarray containing 82 genes related to cell defense, essentially represented by antioxidant and DNA repair proteins. We found that DGQA increase the activity of antioxidant enzymes family and the activity of DNA repair enzymes. Taken together, these observations provide evidence that the DGQA is able to protect cells against oxidative stress.
Synthesis of 4‐thia[5‐13C]lysine
Authors: Maity Amarendra Nath , Ke Shyue‐Chu
Published: July 2011

This report describes the synthesis of 4‐thia[5‐13C]lysine, an isotopomer of 4‐thialysine that is an analog of lysine. It was synthesized from 2‐amino[1‐13C]ethanol hydrochloride (1) in two steps. In the first step, 1 was converted to 2‐bromo[2‐13C]ethylamine hydrobromide (2). The reaction of cysteine with 2 in basic condition followed by acidification afforded 4‐thia[5‐13C]lysine hydrochloride (3).
Impact of management treatments on waterfowl use of dense nesting cover in the Canadian parklands
Authors: Devries James H. , Armstrong Llwellyn M.
Published: July 2011

Periodic treatment of established stands of dense nesting cover (DNC) is a recommended practice to maintain cover quality, but little information exists on the magnitude and duration of treatment effects on nesting waterfowl. During 1998–2001, we examined the effect of management treatments on vegetative characteristics and waterfowl nest success and density in fields of DNC seeded to introduced and native grass and forb mixes in the parklands of Saskatchewan and Manitoba. We measured vegetation height–density and litter depth within fields and located and monitored 1,927 duck nests within 33–42 fields/yr ranging in size from 6 ha to 62 ha. We considered a series of models examining the influence of grass type and management treatment (GTMT) and years post‐management (YPM) on vegetative characteristics, nest success, and nest density while including covariates potentially affecting these response variables. Visual obstruction and litter depth were lowest in native‐burned fields and greatest in introduced‐hayed fields. Visual obstruction was low the year following management, peaked 2–3 YPM, and remained at intermediate levels through ≥6 YPM. Litter depth remained low for the first 3 YPM and increased thereafter. Nest success and nest density varied little among GTMT. Nest success was high (14.3%) the year following a management treatment, low (6.5%) at 2 YPM, and moderate thereafter. Nest success decreased with percent cropland in the surrounding landscape. Nest density was 0.7 nests/ha the first year following management, increased to approximately 1.3 nests/ha in years 2–3, and declined back to approximately 0.7 nests/ha for ≥6 YPM. Nest density decreased with field size and increased with the area of small wetlands, percent cropland, and percent wetland within surrounding landscapes. Nest density tracked vegetation density as expected and our results indicate a possible trade‐off between nest density and nest success. Given ancillary data on small mammal and insect prey in our study fields, and evidence from other studies, we speculate that DNC fields may act as prey reservoirs during years of peak vegetative density with a consequent reduction in nest survival. Therefore, management to increase waterfowl production based on our results needs to consider the interaction of treatment effects, competing habitats, and surrounding landscape composition. © 2011 The Wildlife Society.
Factors affecting harvests of fishers and American martens in northern michigan
Authors: Hiller Tim L. , Etter Dwayne R. , Belant Jerrold L. , Tyre Andrew J.
Published: July 2011

Harvest data (e.g., number of animals harvested, trapper effort) are an important source of information for state wildlife agencies to manage harvested furbearers. These data provide evidence to support adapting harvest regulations when necessary. Setting appropriate harvest regulations for fishers (Martes pennanti) and American martens (Martes americana) is critical, as these species often exist at low densities, are sensitive to timber‐management practices and trapper‐harvest, and experience some level of interspecific predation and competition in sympatric populations. We estimated effects of management (e.g., number of fishers or martens harvested per trapper per season [harvest limit], season length) and extrinsic (e.g., weather, pelt prices) factors on regulated harvests of fishers and martens in the Upper Peninsula of Michigan during 1996–2007. We used generalized linear mixed models in an information‐theoretic approach (quasi‐likelihood adjusted Akaike Information Criterion [QAIC]) to discern which factors most strongly influenced fisher and marten harvests. For harvest of fishers, the 3 QAIC‐best models included harvest limit, season length, and number of trappers, suggesting that regulatory changes within the ranges tested may be implemented to influence harvest. The QAIC‐best model (harvest limit) contained 26% of the weight of evidence, and using an independent subset of data, showed no difference between model predictions and harvest data. In contrast, harvest of martens was not strongly influenced by any factors we tested. Possible reasons for a lack of measurable effects while modeling harvest of martens include a low harvest limit (i.e., 1 marten) or incidental harvest of martens by fisher or bobcat (Lynx rufus) trappers. Knowledge of influences on harvest will lead to informed decision‐making when managers are setting harvest regulations, particularly for low‐density furbearers. © 2011 The Wildlife Society.
Diets of non‐native deer in Australia estimated by macroscopic versus microhistological rumen analysis
Authors: Forsyth David M. , Davis Naomi E.
Published: July 2011

Estimating diet is often an important step in understanding and managing the impacts of ungulates, particularly for non‐native species, but there is uncertainty about whether rumen contents should be assessed using macroscopic or microhistological methods or both. Introduced sambar deer (Cervus unicolor) have a large and increasing distribution in south‐east Australia, and there is concern about their impacts on native and non‐indigenous plant species. We estimated the diets of 102 sambar deer harvested during 2007–2009 using macroscopic and microhistological rumen analysis techniques. We identified 105 plant species in the diets of sambar deer, 61 identified with both techniques and 22 identified only macroscopically or only microhistologically. Rumen species richness was 70% greater using the microhistological technique. Estimates of taxonomic (i.e., monocot and dicot) and functional (i.e., fern, shrub–tree, forb, climber, grass, and grass‐like) group composition by the 2 techniques were similar. Shrubs–trees dominated the diet (macroscopic, 49.7%; microhistological, 52.7%), followed by grasses (macroscopic, 22.7%; microhistological, 17.5%) and ferns (macroscopic, 20.6%; microhistological, 22.2%). We identified 9 non‐indigenous plant species, 2 of which we identified using only the microhistological technique. We detected seeds of the weed blackberry (Rubus fruticosus aggregate), sometimes in large amounts, only with the macroscopic technique, whereas we detected foliage of that species with both techniques. Both techniques classified sambar deer as an intermediate mixed feeder closer to a concentrate selector–browser than a bulk and roughage feeder. However, both techniques detected seasonal differences in the percentages of taxonomic and functional groups in the diet; sambar deer were more grazers in autumn and more browsers in spring. Our results indicate that both macroscopic and microhistological techniques may need to be used when it is important to identify plant species in the diet, as is often the case for non‐native ungulates. However, either technique can be used to estimate broader taxonomic and functional diet composition, including feeding type. © The Wildlife Society, 2011
Aliphatic Long‐Chain C20 Polyesters from Olefin Metathesis
Authors: Trzaskowski Justyna , Quinzler Dorothee , Bährle Christian , Mecking Stefan
Published: July 2011

Self‐metathesis of undecenoic acid with [(PCy3)2Cl2RuCHPh] (2), followed by exhaustive hydrogenation yielded pure 1,20‐eicosanedioic acid (5) (>99%) free of side‐products from isomerization. Polycondensation with eicosane‐1,20‐diol (6), formed by reduction of the diol, yielded polyester 20,20 (Tm = 108 °C). By comparison, the known ADMET polymerization of undec‐10‐enyl undec‐10‐enoate (7), and subsequent exhaustive polymer‐analogous hydrogenation yielded a polyester (poly‐8) with irregular structure of the ester groups in the polymer chain (O(CO) vs. C(O)O) (Tm = 103 °C). Hydrogenation of secondary dispersions of poly‐7 yielded aqueous dispersions of the long‐chain aliphatic polyester poly‐8.

magnified image
Fracture mechanical properties of Al/Mg compounds and yield behaviour of the material during the production process
Authors: Lehmann T. , Stockmann M. , Kittner K. , Binotsch C. , Awiszus B.
Published: July 2011

Die Prozessanalyse des Verbundstrangpressens und mechanische Eigenschaften des Interfaces zwischen beiden Verbundpartnern werden im Folgenden dargelegt. In der Prozessanalyse wird das Fließverhalten des Mantelmaterials (Aluminium) und des Kernmaterials (Magnesium) untersucht. Dies war notwendig, um im Prozess entstandene Risse im Interface auszuschließen. Um den Prozess entsprechend der entstehenden Verbundqualität beurteilen zu können, ist ein Ergebniswert notwendig, der dies in der Simulation anzeigt. Als Ergebniswert konnte die axiale Dehnungsdifferenz zwischen beiden Verbundpartnern im Bereich der Grenzschicht als momentanes, makromechanisches Schädigungskriterium herangezogen werden. Weiterhin wurde das empirische Qualitätsmodell weiterentwickelt. Das Ergebnis dieses Modells, das Arbeitsverhältnis, korreliert dabei sehr gut mit der axialen Dehnungsdifferenz und bestätigt die Annahmen hinsichtlich des phänomenologischen Verhaltens beim Verbundstrangpressen. Für die Bestimmung der mechanischen Eigenschaften wurde im Bereich der bruchmechanischen Untersuchungen eine spezielle Probenform entwickelt. Nach der Risserzeugung im Interface folgte die quasistatische Nachbelastung durch einen Lastfall, der bei homogenen Materialien eine Mode I‐Rissspitzenbeanspruchung hervorruft. Neben Versuchen wurden numerische Simulationen der Lastfälle durchgeführt. Die Ermittlung der bruchmechanischen Kennwerte – kritischer betragsmäßiger Spannungsintensitätsfaktor und kritische Energiefreisetzungsrate – erfolgt durch die Auswertung der Ergebnisse aus Experiment und Simulation mittels analytischer Beziehungen, welche für das Nahfeld des Interfacerisses gelten. Es wird eine Einschätzung des bruchmechanischen Verhaltens des Interface und des Einflusses der Bimaterialeigenschaften auf die Rissspitzenbeanspruchung vorgenommen.
COMBATING HEALTHCARE COST INFLATION WITH CONCERTED ADMINISTRATIVE ACTIONS IN A CHINESE PROVINCE
Authors: He Jingwei Alex
Published: July 2011

This article defies the traditional notion that cost inflation in healthcare could hardly be curbed without the significant revision of economic incentive scheme, but demonstrates the possibility of containing cost inflation with concerted administrative actions in the Chinese context. It examines the case of Fujian Province that embarked on a health bureaucracy‐led policy reform without an alteration of economic levers but mainly using administrative tools to combat cost escalation. Through clearly defined, well designed, targeted and concerted administrative measures, effective cost containment is attainable in China's healthcare sector, at least in the short run. If combined well with the powerful economic instruments, administrative tools would be able to augment their effects in cost containment, provided with the government's possession of hospital ownership. At the heart of Fujian's case are the reassertion of the government stewardship, the reconstruction of the collapsed accountability mechanisms, the reconfiguration of policy instruments, and the revision of administrative incentives, rather than the decreased costs per se. Copyright © 2011 John Wiley & Sons, Ltd.
The transformation of the Supplemental Nutrition Assistance Program
Authors: Klerman Jacob Alex , Danielson Caroline
Published: July 2011

Between 2000 and 2005, the Supplemental Nutrition Assistance Program (SNAP, until recently, the Food Stamp Program) caseload increased by half. As the Great Recession unfolded, the SNAP caseload grew even more rapidly. Further, over the past two decades the composition of the caseload has shifted sharply away from families combining food and cash assistance and toward families receiving food assistance in the absence of any other major, means‐tested income support. By analyzing components of the caseload separately, we provide new and more insightful estimates of the effects of food and cash assistance policies and the economy on both the change in the composition of the caseload and the large caseload swings over the 1990s and 2000s. We find that the economy can explain a portion of caseload changes, but not compositional shifts. Food and cash assistance policies help to explain both changes. In total, the combination of SNAP and welfare policy changes account for about half of the sharp increase since 1994 in the share of SNAP households receiving food, but not cash, assistance. © 2011 by the Association for Public Policy Analysis and Management.
Urgent radiotherapy is effective in the treatment of metastatic medulloblastoma causing symptomatic brainstem edema
Authors: Shapiro Ronald H. , Chang Andrew L.
Published: July 2011

A 3‐year‐old male who presented with hydrocephalus symptoms was found to have metastatic medulloblastoma with diffuse spinal disease. Thirteen days following surgical resection of his primary tumor, he clinically deteriorated due to worsening brainstem edema. Following intubation, stress‐dose steroids, and mannitol, urgent radiotherapy was initiated to the whole brain and cervical cord. The patient improved clinically with a repeat MRI showing decreased leptomeningeal enhancement in the radiation fields. In the literature, there are no reports of successful urgent radiotherapy in medulloblastoma, but in this instance, it proved to be a viable option. Pediatr Blood Cancer 2011; 57: 1077–1080. © 2011 Wiley‐Liss, Inc.
Xmn1‐Gγ polymorphism and clinical predictors of severity of disease in β‐thalassemia intermedia
Authors: Oberoi Sapna , Das Reena , Panigrahi Inusha , Kaur Jasbir , Marwaha Ram K.
Published: July 2011

Background

To determine the prevalence of Xmn1‐Gγ polymorphism in North Indian children and adolescents with β thalassemia intermedia (TI) and to correlate it with disease severity.

Methods

All patients of thalassemia intermedia presenting to the pediatric hematology clinic of a tertiary care hospital in North India were enrolled. Clinical severity of their disease was assessed by a phenotypic score proposed by Phadke and Agarwal. They were classified according to status of their Xmn1‐Gγ polymorphism as Xmn1‐Gγ +/+, Xmn1‐Gγ +/−, and Xmn1‐Gγ −/− by molecular analysis.

Results

A total of 104 patients were enrolled. Severe TI was seen in 56.7% (59) patients, while 43.3% (45) had non‐severe TI. Jaundice was more frequent in severe TI than in non‐severe TI. Xmn1‐Gγ +/+ was present in 25.9% (25) patients. The frequency of the Xmn1‐Gγ +/− and Xmn1‐Gγ −/− was 22% and 37.3% in severe TI children. The corresponding frequencies were 31.1% and 42.2% in non‐severe TI group respectively. No significant correlation was observed between the Xmn1‐Gγ polymorphism and severity of thalassemia, age at onset of symptoms, age at diagnosis, age at first transfusion, transfusion frequency or average hemoglobin levels. HbF level was significantly higher in Xmn1‐Gγ +/+ and Xmn1‐Gγ +/− patients.

Conclusions

This study showed that although the prevalence of Xmn1‐Gγ polymorphism is high in β thalassemia intermedia patients, it alone could not predict clinical severity in TI patients. Further refinement and validation of clinical scoring system is necessary for guiding appropriate management. Pediatr Blood Cancer 2011; 57: 1025–1028. © 2011 Wiley‐Liss, Inc.
Inception and Trapping of ZnO Nanoparticles within Desilicated Mordenite and ZSM‐5 Zeolites
Authors: Susarrey‐Arce Arturo , Hernández‐Espinosa Miguel Angel , Rojas‐González Fernando , Reed Christopher , Petranovskii Vitalii , Licea Angel
Published: July 2011

ZnO nanoparticle inception within mordenite and ZSM‐5 zeolites, of varied Si/Al ratios, was achieved via the exchange of zeolite cations with Zn2+, followed by NaOH leaching, and thermal treatment at 550 °C under O2. ZnO particles were observed by electron microscopy; further characterization included X‐ray diffraction, thermogravimetric analysis, and N2 sorption. NaOH addition caused a partial desilication of mordenite and ZSM‐5 zeolites as shown by a decreased Si/Al ratio. The bulk and surface Zn and Al concentrations were measured by ICP‐AE spectrometry and XPS, respectively. N2 sorption isotherms on ZnO/zeolite specimens indicated the existence of micropores and mesopores; the amounts of them in mordenite and ZSM‐5 zeolites were determined from adsorption data at low pressures. The progressive growth of ZnO nanoparticles induced some micropore widening as well as the inception of a slit‐like intrazeolite mesoporosity due to the desilication of the substrate during the NaOH leaching process. The final zeolite products are potentially useful as they are endowed with a twofold micro‐mesoporosity.
Contact passivation in silicon solar cells using atomic‐layer‐deposited aluminum oxide layers
Authors: Zielke Dimitri , Petermann Jan Hendrik , Werner Florian , Veith Boris , Brendel Rolf , Schmidt Jan
Published: July 2011

Atomic‐layer‐deposited aluminum oxide (AlOx) layers are implemented between the phosphorous‐diffused n+‐emitter and the Al contact of passivated emitter and rear silicon solar cells. The increase in open‐circuit voltage Voc of 12 mV for solar cells with the Al/AlOx/n+‐Si tunnel contact compared to contacts without AlOx layer indicates contact passivation by the implemented AlOx. For the optimal AlOx layer thickness of 0.24 nm we achieve an independently confirmed energy conversion efficiency of 21.7% and a Voc of 673 mV. For AlOx thicknesses larger than 0.24 nm the tunnel probability decreases, resulting in a larger series resistance. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
A survey of cyber crimes
Authors: Zhang Yanping , Xiao Yang , Ghaboosi Kaveh , Zhang Jingyuan , Deng Hongmei
Published: July 2011

With the advancement of computer and information technology, cyber crime is now becoming one of the most significant challenges facing law enforcement organizations. Cyber crimes are generally referred as criminal activities that use computers or networks. An understanding of the characteristics and nature of cyber crimes is important in helping research communities find ways to effectively prevent them. Most existing research focuses more on attacks and attack models, including either actual attacks or imaginary/possible attacks over all layers of networks or computers, but there has been less work carried out on a comprehensive survey of cyber crimes. This paper provides a survey of cyber crimes that have actually occurred. First, cyber crimes in the digital world are compared with crimes in the physical world. Then, cyber crimes are categorized according to the roles of computers or networks. Furthermore, we also notice that some cyber crimes are actually traditionally non‐cyber crimes that are facilitated by computers or networks. It is surprising that there are so many recurrent cyber crimes. More efforts are needed to protect people from cyber crimes. Copyright © 2011 John Wiley & Sons, Ltd.
Inference of the Youden index and associated threshold using empirical likelihood for quantiles
Authors: Molanes‐López Elisa M. , Letón Emilio
Published: July 2011

The Youden index is a widely used measure in the framework of medical diagnostics, where the effectiveness of a biomarker (screening marker or predictor) for classifying a disease status is studied. When the biomarker is continuous, it is important to determine the threshold or cut‐off point to be used in practice for the discrimination between diseased and healthy populations. We introduce two methods aimed at estimating the Youden index and its associated threshold. The first one is a modified version of a recent approach based on the delta method, and the second one is based on the adjusted empirical likelihood for quantiles in the setting of a two‐sample problem. We also include CIs for both of them. In the simulation study, we compare both methods under different scenarios. Finally, a real example of prostatic cancer, well known in the literature, is analysed to provide the reader with a better understanding of the new methodology. Copyright © 2011 John Wiley & Sons, Ltd.
The ONIOM method: its foundation and applications to metalloenzymes and photobiology
Authors: Chung Lung Wa , Hirao Hajime , Li Xin , Morokuma Keiji
Published: July 2011

The ONIOM (our Own N‐layer Integrated molecular Orbital molecular Mechanics) method is one of the most popular, successful, and easily‐to‐implement hybrid quantum mechanics/molecular mechanics (QM/MM) methods to treat complex molecular systems. Hybrid QM/MM methods take advantage of the high accuracy of QM methods and the low computational cost of MM methods. One key feature of the ONIOM method is a simple linear extrapolation procedure, which allows the ONIOM method to be further extended to two‐layer ONIOM(QM1:QM2), three‐layer ONIOM(QM1:QM2:MM), and, in principle, any n‐layer n‐level‐of‐theory methods. Such hierarchical features of the ONIOM method are unique among the hybrid QM/MM methods. This review article provides an overview of the theoretical foundation and recent development of the ONIOM method. Some of its recent applications to metalloenzymes and photobiology will also be highlighted. Prospective ONIOM development for more realistic simulations on the complex systems will be discussed finally. © 2011 John Wiley & Sons, Ltd.

This article is categorized under:

Electronic Structure Theory > Combined QM/MM Methods
Utilization of Agro‐industrial Residues for Poly(3‐hydroxyalkanoate) Production by Pseudomonas aeruginosa 42A2 (NCIMB 40045): Optimization of Culture Medium
Authors: Rodríguez‐Carmona E. , Bastida J. , Manresa A.
Published: July 2011

In this study, central composite design and a response surface methodology are shown to be useful tools for medium optimization, in cultures of Pseudomonas aeruginosa 42A2 using an industrial oil byproduct, for polyhydroxyalkanoate (PHA) production. The optimum medium composition for PHA production includes: 80 g/L of the carbon source; 18.2 g/L of NaNO3 and 3.3 g/L of K2HPO4/1.6 g/L KH2PO4 (R2 = 0.989). The models were validated experimentally by cultivating Pseudomonas aeruginosa 42A2 in optimum media that yielded similar biomass (18.73 g/L) and PHA (4.63 g/L) concentrations to the predicted values. The optimized media showed an increase in biomass productivity from 0.06 to 0.39 g biomass/L h, and an increase in PHA productivity from 0.03 to 0.1 g PHA/L h.
The Effect of Total Knee Arthroplasty on Body Mass Index—A Prospective Study
Authors: Shariff Raheel , Rathinam Manickam , Gulam Attar Fahad , Wainwright Olwyn , James McNicholas Michael
Published: July 2011

Background/Purposes

Osteoarthritic patients, who need a total knee arthroplasty, usually complain of knee pain as the major reason to forbid them from exercising to lose weight. Weight gain, in turn, worsens the process of osteoarthritis as a vicious cycle. In our prospective study, we calculated the preoperative and 1-year postoperative body mass index (BMI) after total knee replacement.

Materials and Methods

We prospectively followed up 91 patients in the knee arthroplasty clinic. Height, preoperative weight, and postoperative weight at 12 months were measured, and the pre- and postoperative BMIs were calculated. All the perioperative factors of the patients were without any major change.

Results

The mean preoperative BMI was 31.08, and at 12-month followup, the mean BMI was 30.11. This difference was not statistically significant.

Conclusion

The results obtained in our study suggest that there is no statistically significant difference between the pre- and postoperative BMIs at 1-year follow-up.
Genetic characterization of Echinococcus granulosus in camels, cattle and sheep from the south-east of Iran indicates the presence of the G3 genotype
Authors: Hajialilo E. , Harandi M.F. , Sharbatkhori M. , Mirhendi H. , Rostami S.
Published: July 2011

Echinococcus granulosus, the aetiologic agent of cystic echinococcosis (CE), is one of the most important zoonotic helminthes worldwide. Isolates of the parasite show considerable genetic variation in different intermediate hosts. Several genotypes and species are described in different eco-epidemiological settings. This study investigated E. granulosus genotypes existing in livestock and humans from the province of Kerman, located in south-eastern Iran, using sequencing data of cox1 and nad1 mitochondrial genes. Fifty-eight E. granulosus isolates, including 35 from sheep, 11 from cattle, 9 from camels and 3 from goats, were collected from slaughterhouses throughout Kerman. One human isolate was obtained from a surgical case of CE. Mitochondrial cox1 and nad1 regions were amplified using polymerase chain reaction (PCR) and 38 isolates were sequenced. Genotypes G1 (73.7%), G3 (13.2%) and G6 (13.1%) were identified from the isolates. G1 was the most common genotype from sheep (86.7%), cattle (80%), camels (44.4%) and goats (100%). Sheep, cattle and camels were also found to be infected with the G3 genotype (buffalo strain). The human isolate was identified as the G6 genotype. Results showed that the G3 genotype occurred in different animal hosts in addition to G1 and G6 genotypes.
Reproductive biology of four Diplodus species Diplodus vulgaris, D. annularis, D. sargus sargus and D. puntazzo (Sparidae) in the Gulf of Tunis (central Mediterranean)
Authors: Mouine N. , Francour P. , Ktari M.H. , Chakroun-Marzouk N.
Published: July 2011

The reproductive features of four commercially important species of the Diplodus genus were studied in the Gulf of Tunis to contribute to better fisheries management on the local scale. The study was specifically aimed to estimate sex-ratio and size at first maturity, to determine spawning season, to analyse hepatic and muscular energy reserve changes and to highlight possible regional difference over the Diplodus geographical distribution. A total of 570 Diplodus vulgaris (two-banded seabream), 428 Diplodus annularis (annular seabream), 350 Diplodus sargus sargus (white seabream) and 218 Diplodus puntazzo (sharpsnout seabream) were collected from the commercial catches of the artisanal fleet between October 2004 and June 2006. Male:female ratio was initially skewed in favour of females for the four Diplodus species and especially among larger-sized individuals. Length and age at first maturity was 17.4 ± 0.2 cm total length (TL) (4 years) for D. vulgaris, 9.7 cm TL (2 years) for D. annularis, 21.0 ± 0.3 cm TL (4 years) for D. s. sargus, 21.5 ± 0.2 cm TL (3 years) for D. puntazzo and a recommendation is made for the increasing of the captured length. According to the monthly succession of gonad maturity stages and the yearly gonadosomatic index (GSI) fluctuation, the spawning season of Diplodus species present a temporal succession along the year. The two-banded seabream has a winter spawning period, the white seabream is mainly a spring spawner, the annular seabream spawns essentially in summer months and the spawning of sharpsnout seabream takes place in autumn. Generally, hepatosomatic index presented an inverse trend to GSI in relation to the breeding activity. The condition factor showed significant monthly variations affected by the sexual cycle of the Diplodus species.
On theLqnorm of cyclotomic Littlewood polynomials on the unit circle
Authors: ERDÉLYI TAMÁS
Published: July 2011

Letnbe the collection of all (Littlewood) polynomials of degreenwith coefficients in {−1, 1}. In this paper we prove that if (P2ν) is a sequence of cyclotomic polynomialsP2ν∈2ν, thenfor everyq> 2 with somea=a(q) > 1/2 depending only onq, whereThe caseq= 4 of the above result is due to P. Borwein, Choi and Ferguson. We also prove that if (P2ν) is a sequence of cyclotomic polynomialsP2ν∈2ν, thenfor every 0 <q< 2 with some 0 <b=b(q) < 1/2 depending only onq. Similar results are conjectured for Littlewood polynomials of odd degree. Our main tool here is the Borwein–Choi Factorization Theorem.
Aaron Copland and the Politics of Cultural Diplomacy
Authors: ANSARI EMILY ABRAMS
Published: July 2011

Scholars have largely ignored Aaron Copland's lengthy career as a cultural diplomat, although the documentation surrounding it sheds new light on his political views. Through a consideration of his work with the U.S. government during World War II and the Cold War this article argues that a brand of universalist internationalism, rooted in his earlier musical experiences in Europe and in his leftist politics, motivated many of Copland's political activities at home and overseas during this period. Copland remained committed to this perspective both before and after his McCarthy hearing in 1953, but the Cold War inevitably brought new challenges to a man with such an outlook. Copland's work with the U.S. Information Agency during this period shows that although his beliefs and attitudes remained unchanged, he felt the need to participate in a reconstruction of his image that better matched the new climate. His music written during the Cold War, furthermore, provides an artistic realization of this interaction between pragmatism and idealism.
Mary Davenport Engberg: Pioneering Musician in a Bachelors’ Frontier
Authors: KNIGHTON ELIZABETH JULIANA
Published: July 2011

Many women in the United States encountered resistance to their involvement in orchestral conducting and public instrumental performance—both solo and ensemble—in the early twentieth century. Mary Davenport Engberg (1880–1951), however, became involved in the developing musical culture of the Pacific Northwest without encountering opposition based on her gender. In 1911 Engberg founded the mixed-gender Bellingham Symphony Orchestra, which she conducted until she became the conductor of the Seattle Civic Symphony Orchestra in 1921, and she also performed extensively as a violinist in Seattle and along the West Coast. She was the director of an influential music school in Seattle and cofounded the Seattle Civic Opera Association in 1932. Engberg's life and accomplishments reveal the effect of regional differences in the experiences and reception of women in American music. An understanding of her contributions leads to a better appreciation of the varied roles played by women in instrumental music throughout our country's history.
Fuels from Biomass – Overview
Authors: Balat Mustafa
Published: July 2011

The dramatic increase in the price of petroleum, the finite nature of fossil fuels, increasing concerns regarding environmental impact, especially related to greenhouse gas emissions, and health and safety considerations are forcing the search for new energy sources and alternative ways to power the world's motor vehicles. The global transportation sector accounts for about 60% of total oil consumption and 23% of total carbon dioxide emissions. Biofuels are one possible replacement for fossil fuels and can make a significant contribution in reducing the dependency on fossil fuel imports, especially in the transport sector. Another advantage of biofuels is their contribution to climate protection: as biofuels are usually considered to be carbon dioxide neutral, their use helps to reduce greenhouse gas emissions. Biofuels are liquid or gaseous fuels made from plant matter and residues, such as agricultural crops, municipal wastes and agricultural and forestry by-products. The term biofuels can refer to fuels for direct combustion for electricity production, but is generally used for liquid fuels in transportation sector. Worldwide interest reflect convergence of developed and developing country perspectives on the role biofuels can play in energy for sustainable development.
Biofuels
Authors: Singh Natasha Ramroop
Published: July 2011

Biofuel is a generic name for liquid or gaseous fuels that are not derived from petroleum based fossils fuels or contain a proportion of non-fossil fuel. Biofuels include products such as ethanol, methanol, and biodiesel. Biofuels are produced from sources such as: corn, soybeans, flaxseed, rapeseed, sugarcane, palm oil, sugar beet raw sewage, food scraps, animal parts, and rice.

Biofuels are also known as non conventional or alternative fuels. Alternative fuels can be classified as any fuel that is not derived from conventional sources like petroleum, coal and natural gas. Other than biofuels, some more examples of alternative fuels are solar, wind and tidal power, hydrogen, air engine power and non-conventional oil. Since mankind discovered fire, wood has been the first biofuel used for heating and cooking. This biofuel has also been used to produce electricity, and liquid biofuel have been used in the automotive industry since its inception.

Unlike fossil fuels, which are necessarily derived from long deceased and metamorphosed biological organisms, biofuels (otherwise known as agrofuels) are obtained from only recently deceased or from living biological organisms, or in other words, derived from biomass or bio-waste.

Many food sources and plant crops are the main feedstock for biofuels, and as such one must take into consideration the deleterious effects of biofuel production on the natural resources of any particular region. These feedstocks may enter into animal as well as human food chains, and as biofuel production has increased, there has been criticism for diverting food away from human consumption, which can lead to food shortages and increased food prices.

The demand for biofuels is directly correlated to the price of oil. Henceforth, while discussing the benefits of biofuels, the pitfalls must be kept apparent, before sustainable biofuel production can be realized.

This chapter presents and overview of biofuels and the types of biomass that are used for biofuels production. Variations in biofuel properties with the biomass feedstock are also described.
Properties of Fuels from Crops
Authors: Demirbaş Ayhan
Published: July 2011

The suitability of energy crops for either energy conversion into fuels or energy release through combustion can be measured by several indices that reflect energy content, density, and ease of recovery. These properties ultimately determine both the suitability and diversity of potential end use of feedstocks and their potential value as agroindustrial resources.

The chemical and physical properties of the dedicated energy crops that will ultimately supply a significant fraction of these feedstocks will be important to many of these processes. This is true not only from the perspective of chemical or energetic yield of the conversion process, but also from the standpoint of the economics of both agronomic and industrial sectors.

This chapter follows on from the previous chapter and presents an overview of the properties of fuels that are produced of fuels from crops in order for the reader to understand the chemical parameters that are involved in determining the use of such fuels.
An Ethical Commitment and an Economic Opportunity
Authors: de la Guardia M. , Garrigues S.
Published: July 2011

This chapter introduces the main concepts of so-called green analytical chemistry and sets in a historical framework the main contributions and developments aimed at avoiding the deleterious side-effects of analytical chemistry and establishing the basis of environmentally friendly analytical practice. The authors' thesis is that the future development of green analytical chemistry depends heavily on its two main characteristics: to be respectful to the environment and to offer new economic opportunities. Based on these two concepts it is easy to imaging the tremendous possibilities of greening the different methods of analysis and the use of the green criteria in all fields of application. So, in this preliminary chapter the reader will find topics that will be treated in depth in the subsequent chapters.
Direct Determination Methods Without Sample Preparation
Authors: Garrigues S. , de la Guardia M.
Published: July 2011

The greenest alternatives to the traditional methods of analysis based on sample digestion and/or analyte extraction, are clearly those that permit the direct determination of as many analytes as possible without any sample pretreatment. This chapter deals with the main aspects and applications of remote sensing and teledetection systems, and the use of non-invasive methods of analysis, which permit a direct analysis of samples without any sample damage. In addition, the possibilities offered by several techniques to analyse solids directly without the use of reagents through the direct atomization of small portions of samples, the arc, spark or laser ablation of materials for their analysis by optical emission or mass spectrometry, are evaluated. This chapter attempts to provide a literature survey of all the aforementioned tools which have been evaluated from the perspective of greening analytical practices.
Green Electroanalysis
Authors: Hernández Lucas , Pingarrón José M. , Yáñez-Sedeño Paloma
Published: July 2011

Electroanalytical methods can have adverse environmental side effects. In this chapter the main features that will make it possible to avoid their deleterious aspects are considered. Alternative solvents and new electrode materials available are discussed and special attention has been paid to the development and applications of electrochemical sensors and biosensors which can provide analytical information, both in flow and using miniaturized devices. All of these advances confirm that modern electroanalytical chemistry can offer exciting green solutions to the real problems of monitoring important and special parameters in all types of materials, from environmental to clinical samples.
Green Analytical Chemistry in the Determination of Organic Pollutants in the Environment
Authors: Pérez Sandra , Farré Marinella , Gonçalves Carlos , Aceña Jaume , Alpendurada M. F. , Barceló Damià
Published: July 2011

This chapter gives an overview of different strategies used in green analytical chemistry for analysing organic pollutants in the environment. Although green analytical chemistry is not a new approach for environmental analysis, the present chapter presents innovations that have been achieved recently. The chapter also discusses analytical techniques that have not been covered in previous publications; these include the use of green solvents for sample preparation, recent developments for chromatographic separations, improvements in greening the interfaces for mass spectrometric analysis and biological techniques for sample preparation and detection. Some examples using green analytical techniques for the determination of organic pollutants in the environment are presented.
On-line Decontamination of Analytical Wastes
Authors: Armenta Sergio , de la Guardia Miguel
Published: July 2011

The best way of greening the analytical methods is not to use reagents or solvents or, at least, to use innocuous substances in sample treatment and analyte measurements. However, many of the available methodologies involve the use of toxic compounds and as yet there are no alternative procedures. So, one of the tasks in greening the analysis is to incorporate corrective actions into the treatment steps after the measurements have been made, in order to move from analytical wastes to clean wastes. In this chapter, the various alternatives available in the scientific literature for recycling analytical wastes, degradation of toxic organic wastes (by thermal, chemical, photocatalytical or biodegradation methods) are reviewed, together with the evaluation of alternatives for trace toxic element passivation and removal. This chapter clearly demonstrates that there are always possibilities for greening the available methodologies and that the best solution for chemical pollution problems is to incorporate additional chemistry into the analytical methodologies. Additionally, it is clear that the online treatment of laboratory wastes can drastically reduce the cost of waste management, thus offering business opportunities.
The equivalence between volume averaging and method of planes definitions of the pressure tensor at a plane
Authors: Heyes D. M. , Smith E. R. , Dini D. , Zaki T. A.
Published: July 2011

It is shown analytically that the method of planes (MOP) [Todd, Evans, and Daivis, Phys. Rev. E 52, 1627 (1995)] and volume averaging (VA) [Cormier, Rickman, and Delph, J. Appl. Phys. 89, 99 (2001)10.1063/1.1328406] formulas for the local pressure tensor, Pα, y(y), where α ≡ x, y, or z, are mathematically identical. In the case of VA, the sampling volume is taken to be an infinitely thin parallelepiped, with an infinite lateral extent. This limit is shown to yield the MOP expression. The treatment is extended to include the condition of mechanical equilibrium resulting from an imposed force field. This analytical development is followed by numerical simulations. The equivalence of these two methods is demonstrated in the context of non-equilibrium molecular dynamics (NEMD) simulations of boundary-driven shear flow. A wall of tethered atoms is constrained to impose a normal load and a velocity profile on the entrained central layer. The VA formula can be used to compute all components of Pαβ(y), which offers an advantage in calculating, for example, Pxx(y) for nano-scale pressure-driven flows in the x-direction, where deviations from the classical Poiseuille flow solution can occur.