bluuebunny/crossref_metadata_2025 huggingface dataset:
Molecular Modeling Descriptors and Analytical Chemistry Data of Antihistaminic Drugs
Authors: Konieczna Lucyna , Bober Leszek , Belka Mariusz , CIesielski Omasz , Bączek Tomasz
Published: June 2012

The relationships between experimental and computational descriptors of antihistamine drugs were studied using principal component analysis (PCA). Empirical data came from UV and IR spectroscopic measurements. Nonempirical data, such as structural molecular descriptors and chromatographic data, were obtained from HyperChem software. Another objective was to test whether the parameters used as independent variables (nonempirical and empirical-spectroscopic) could lead to attaining classification similar to that developed on the basis of the chromatographic parameters. To arrive at the answer to the question, a matrix of 18 × 49 data, including HPLC and UV and IR spectroscopic data, together with molecular modeling studies, was evaluated by the PCA method. The obtained clusters of drugs were consistent with the drugs' chemical structure classification. Moreover, the PCA method applied to the HPLC retention data and structural descriptors allowed for classification of the drugs according to their pharmacological properties; hence it may potentially help limit the number of biological assays in the search for new drugs.
Detection of Drug Active Ingredients by Chemometric Processing of Solid-State NMR Spectrometry Data—The Case of Acetaminophen
Authors: Paradowska Katarzyna , Jamróz Marta Katarzyna , Kobyłka Mariola , Gowin Ewelina , Mączka Paulina , Skibiński Robert , Komsta Łukasz
Published: June 2012

This paper presents a preliminary study in building discriminant models from solid-state NMR spectrometry data to detect the presence of acetaminophen in over-the-counter pharmaceutical formulations. The dataset, containing 11 spectra of pure substances and 21 spectra of various formulations, was processed by partial least squares discriminant analysis (PLS-DA). The model found coped with the discrimination, and its quality parameters were acceptable. It was found that standard normal variate preprocessing had almost no influence on unsupervised investigation of the dataset. The influence of variable selection with the uninformative variable elimination by PLS method was studied, reducing the dataset from 7601 variables to around 300 informative variables, but not improving the model performance. The results showed the possibility to construct well-working PLS-DA models from such small datasets without a full experimental design.
Application of Curve Resolution Algorithms in the Study Drug Photodegradation Kinetics—The Example of Moclobemide
Authors: Skibiński Robert , Komsta Łukasz
Published: June 2012

The photodegradation of moclobemide was studied in methanolic media. Ultra-HPLC (UHPLC)/MS/MS analysis proved decomposition to 4-chlorobenzamide as a major degradation product and small amounts of Ro 16-3177 (4-chloro-N-[2-[(2-hydroxyethyl)amino] ethyl]benzamide) and 2-[(4-chlorobenzylidene)amino]-N-[2-ethoxyethenyl]ethenamine. The methanolic solution was investigated spectrophotometrically in the UV region, registering the spectra during 30 min of degradation. Using reference spectra and a multivariate chemometric method (multi- variate curve resolution-alternating least squares), the spectra were resolved and concentration profiles were obtained. The obtained results were in good agreement with a quantitative approach, with UHPLC- diode array detection as the reference method.
Everyday Wars of Position: Social Movements and the Caracas Barrios in a Chávez Era
Authors: Fernandes Sujatha
Published: June 2012

This article identifies the ways that urban social movements in Caracas have sought to engage the hybrid state during the presidency of radical leftist leader Hugo Chávez. Chávez’s election has created avenues for previously disenfranchised groups to participate in governance and decision-making. The structures and discourses of exclusion are being contested in multiple arenas since Chávez has come to power. But, what lines of conflict are emerging as barrio-based movements demand inclusion in the state? In this article, I argue that as urban movements engage with the political arena, they come up against the instrumental rationalities—both liberal and neoliberal—of state administrators. Barrio-based social movements counter the utilitarian logics of technocrats with alternative visions based in “lo cotidiano” (the everyday), local culture and historical memory. We need to combine Foucault’s insights about the operation of power through governmentality with Gramsci’s insistence on practical politics, in order to account more fully for the contested nature of power. In this article, I suggest the reframing of a Gramscian notion of hegemony in a positive sense as “everyday wars of position,” to think about the quotidian and subterranean spaces where technocrats are confronted with alternative visions from below. I use the example of community media in Caracas to illustrate the ways that social movements engage with the state.
The Country and the City in the Cuban Revolution
Authors: Chase Michelle
Published: June 2012

This article examines the interplay between city and country in the earliest years of the Cuban Revolution of 1959. It argues that the mass movement of Cubans, especially youths, between urban and rural areas was a major factor in contributing to the radical consciousness of the 1960s. At the same time, these early initiatives also contributed to the growing disaffection with the Cuban revolution. The article, thus, lends insight into the excitement and polarization of Cuba’s “revolutionary moment.”
El Congreso de la República en Colombia Estabilidad y renovación en las elecciones de 2010
Authors: Duque Daza Javier
Published: June 2012

The article analyzes the stability of the political class institutionalized in Colombian legislative elections, 2010. The central argument is that Colombia has a mixture situation, combination of old and new Congressman, while there are different segments in both Houses, according to their trajectories. Surviving old caciques and political chiefs belonging to traditional families, with new leaders of emerging sectors. There is a greater degree of renewal in the House of Representatives than the Senate. Similarly, new parties have become the vehicle of social mobility.
Boys’ and Girls’ Relational and Physical Aggression in Nine Countries
Authors: Lansford Jennifer E. , Skinner Ann T. , Sorbring Emma , Giunta Laura Di , Deater‐Deckard Kirby , Dodge Kenneth A. , Malone Patrick S. , Oburu Paul , Pastorelli Concetta , Tapanya Sombat , Uribe Tirado Liliana Maria , Zelli Arnaldo , Al‐Hassan Suha M. , Peña Alampay Liane , Bacchini Dario , Bombi Anna Silvia , Bornstein Marc H. , Chang Lei
Published: June 2012

Distinguishing between relational and physical aggression has become a key feature of many developmental studies in North America and Western Europe, but very little information is available on relational and physical aggression in more diverse cultural contexts. This study examined the factor structure of, associations between, and gender differences in relational and physical aggression in China, Colombia, Italy, Jordan, Kenya, the Philippines, Sweden, Thailand, and the United States. Children ages 7–10 years (N = 1,410) reported on their relationally and physically aggressive behavior. Relational and physical aggression shared a common factor structure across countries. In all nine countries, relational and physical aggression were significantly correlated (average r = .49). Countries differed in the mean levels of both relational and physical aggression that children reported using and with respect to whether children reported using more physical than relational aggression or more relational than physical aggression. Boys reported being more physically aggressive than girls across all nine countries; no consistent gender differences emerged in relational aggression. Despite mean‐level differences in relational and physical aggression across countries, the findings provided support for cross‐country similarities in associations between relational and physical aggression as well as links between gender and aggression. Aggr. Behav. 38:298‐308, 2012. © 2012 Wiley Periodicals, Inc.
Embodying women's stories for community awareness and social action
Authors: Nieves Yolanda
Published: June 2012

This article highlights four concepts related to embodied knowledge for community awareness: possibilities, risk, collective engagement, and performance.
Coming full circle: Reclaiming the body
Authors: Lipson Lawrence Randee
Published: June 2012

This article synthesizes key ideas from the volume, emphasizing the role of embodied knowing in becoming fully actualized human beings.
Organozinc Compounds as Effective Dielectric Modification Layers for Polymer Field‐Effect Transistors
Authors: Xu Xinjun , Liu Bo , Zou Yingping , Guo Yunlong , Li Lidong , Liu Yunqi
Published: June 2012

The interface between the organic semiconductor and dielectric plays an important role in determining the device performance of organic field‐effect transistors (OFETs). Although self‐assembled monolayers (SAMs) made from organosilanes have been widely used for dielectric modification to improve the device performance of OFETs, they suffer from incontinuous and lack uniform coverage of the dielectric layer. Here, it is reported that by introduction of a solution‐processed organozinc compound as a dielectric modification layer between the dielectric and the silane SAM, improved surface morphology and reduced surface polarity can be achieved. The organozinc compound originates from the reaction between diethylzinc and the cyclohexanone solvent, which leads to formation of zinc carboxylates. Being annealed at different temperatures, organozinc compound exists in various forms in the solid films. With organozinc modification, p‐type polymer FETs show a high charge carrier mobility that is about two‐fold larger than a control device that does not contain the organozinc compound, both for devices with a positive threshold voltage and for those with a negative one. After organozinc compound modification, the threshold voltage of polymer FETs can either be altered to approach zero or remain unchanged depending on positive or negative threshold voltage they have.
A Fluorophore‐Doped Polymer Nanomaterial for Referenced Imaging of pH and Temperature with Sub‐Micrometer Resolution
Authors: Wang Xu‐dong , Meier Robert J. , Wolfbeis Otto S.
Published: June 2012

A new kind of pH and temperature sensitive material is reported. It is composed of dye‐doped polymer nanoparticles incorporated into a thin film of a polyurethane hydrogel. The new pH/temperature‐sensitive nanoparticles are obtained by post‐staining oxygen‐impermeable amino‐functionalized polyacrylonitrile nanoparticles with a long‐lifetime reference dye. Staining is followed by covalently linking fluorescein isothiocyanate onto the surface of the nanoparticle. The new sensor material has several distinct features: a) it enables imaging of pH via time domain dual‐lifetime referencing; b) effects of temperature on pH sensing may be compensated for; and c) temperature can simultaneously be visualized via rapid lifetime imaging. The new material enables referenced and temperature‐compensated pH imaging with superior spatial resolution due to the use of nanosized sensor nanoparticles.
Advanced Materials for Co‐Delivery of Drugs and Genes in Cancer Therapy
Authors: Khan Majad , Ong Zhan Yuin , Wiradharma Nikken , Attia Amalina Bte Ebrahim , Yang Yi‐Yan
Published: June 2012

With cancer being the major cause of mortality worldwide, the continued development of safe and efficacious treatments is warranted. A better understanding of the molecular mechanism and genetic basis of tumor initiation and progression, coupled with advances in chemistry, molecular biology and engineering have led to discovery of a wide range of therapeutic agents for cancer therapy. However, multidrug‐resistance, which is mainly caused by malfunction of genes, has become a major problem in chemotherapy. To overcome this problem, the simultaneous delivery of genes to cancer cells has been proposed to correct the malfunctioned genes to sensitize the cells to chemotherapeutics. This progress report summarizes key advances in drug and gene delivery with focus on the development of polymers, peptides, liposomes and inorganic materials as nanocarriers for co‐delivery of small molecular drugs and macromolecular genes or proteins. In addition, challenges and future perspectives in the design of nanocarriers for the co‐delivery of therapeutic drugs and genes are discussed.
Thalidomide plus dexamethasone as a maintenance therapy after autologous hematopoietic stem cell transplantation improves progression‐free survival in multiple myeloma
Authors: Maiolino Angelo , Hungria Vania T.M. , Garnica Marcia , Oliveira‐Duarte Gislaine , Oliveira Luciana C.O. , Mercante Daniel R. , Miranda Eliana C. , Quero Adriana A. , Peres Ana L.M. , Barros José C. , Tanaka Paola , Magalhães Roberto P. , Rego Eduardo M. , Lorand‐Metze Irene , Lima Carmen S.P. , Renault Ilana Z. , Braggio Esteban , Chiattone Carlos , Nucci Marcio , de Souza Carmino A. ,   for the Brazilian Multiple Myeloma Study Group (BMMSG/GEMOH)
Published: June 2012

Despite the good response of stem cell transplant (SCT) in the treatment of multiple myeloma (MM), most patients relapse or do not achieve complete remission, suggesting that additional treatment is needed. We assessed the impact of thalidomide in maintenance after SCT in untreated patients with MM. A hundred and eight patients (<70 years old) were randomized to receive maintenance with dexamethasone (arm A; n = 52) or dexamethasone with thalidomide (arm B; n = 56; 200 mg daily) for 12 months or until disease progression. After a median follow‐up of 27 months, an intention to treat analysis showed a 2‐year progression‐free survival (PFS) of 30% in arm A (95% CI 22–38) and 64% in arm B (95% CI 57–71; P = 0.002), with median PFS of 19 months and 36 months, respectively. In patients who did not achieve at least a very good partial response, the PFS at 2 years was significantly higher when in use of thalidomide (19 vs. 59%; P = 0.002). Overall survival at 2 years was not significantly improved (70 vs. 85% in arm A and arm B, respectively; P = 0.27). The addition of thalidomide to dexamethasone as maintenance improved the PFS mainly in patients who did not respond to treatment after SCT. Am. J. Hematol. © 2012 Wiley Periodicals, Inc.
An objective and automated method for assessing surgical skill in endoscopic sinus surgery using eye‐tracking and tool‐motion data
Authors: Ahmidi Narges , Ishii Masaru , Fichtinger Gabor , Gallia Gary L. , Hager Gregory D.
Published: June 2012

Background:

Assessment of surgical skill plays a crucial role in determining competency, monitoring educational programs, and providing trainee feedback. With the changing health care environment, it will likely play an important role in credentialing and maintenance of certification. The ideal skill assessment tool should be unbiased, objective, and accurate. We hypothesize that tool‐motion data—how a surgeon moves his/her instruments—and eye‐gaze data—what a surgeon looks at when he/she operates—contain sufficient information to quantitatively and objectively evaluate surgical skill. We investigate this hypothesis by developing a statistical model of surgery and testing the model experimentally in the context of endoscopic sinus surgery (ESS).

Methods:

A total of 378 trials were recorded from 7 expert and 13 novice surgeons while they were performing a series of 9 different ESS tasks. Data was collected using an electromagnetic tracker to record the surgeon's tool and endoscope motions. In addition, the location of surgeon's eye gaze was recorded using an infrared eye tracker camera. This data was fit to the statistical model and used to test the accuracy of skill assessment.

Results:

The skill of expert surgeons was identified correctly for 94.6% of tasks. For surgeries performed by novice surgeons the proposed model properly recognizes the skill level with 88.6% accuracy.

Conclusion:

We present an objective and unbiased method for assessing the skill of endoscopic sinus surgeons. Experimental results show that the proposed method successfully identifies the skill levels of both expert and novice surgeons.
Interrater agreement of nasal endoscopy in patients with a prior history of endoscopic sinus surgery
Authors: McCoul Edward D. , Smith Timothy L. , Mace Jess C. , Anand Vijay K. , Senior Brent A. , Hwang Peter H. , Stankiewicz James A. , Tabaee Abtin
Published: June 2012

Background:

Nasal endoscopy is an important part of the clinical evaluation of patients with chronic rhinosinusitis. However, the objectivity and interrater agreement of the procedure related findings have not been well studied, especially in patients who have previously had sinus surgery.

Methods:

Patients with a history of endoscopic sinus surgery for chronic rhinosinusitis were prospectively enrolled from a tertiary rhinology practice. Fourteen endoscopic nasal examinations were recorded using digital video capture software. Each patient also underwent computed tomography (CT) and completed the Sinonasal Outcome Test (SNOT‐22). Blinded review of inflammatory and anatomic findings for each video was independently performed by 5 academic rhinologists at separate institutions. Comparisons were performed using the unweighted Fleiss' kappa statistic (Kf) and the prevalence‐ and bias‐adjusted kappa (PABAK).

Results:

There were no significant correlations between age, Lund‐Mackay score, or SNOT‐22 score. Interrater agreement was variable across the characteristics studied. Mean PABAK was excellent for the assessment of polyps (Kf = 0.886); moderate for the assessments of middle turbinate (MT) integrity (Kf = 0.543), MT position (Kf = 0.443), maxillary sinus patency (Kf = 0.593), and ethmoid sinus patency (Kf = 0.429); fair for discharge (Kf = 0.314), synechiae (Kf = 0.257), and middle meatus patency (Kf = 0.229); and poor for MT mucosal changes (Kf = 0.148) and uncinate process (Kf = 0.126).

Conclusion:

This study was notable for variability in the interrater agreement among the inflammatory and anatomic attributes that were examined. Further standardization of nasal endoscopy with regard to interpretation may improve the reliability of this procedure in clinical practice. ©2012 ARSAAOA, LLC.
Isoflurane‐induced apoptosis of oligodendrocytes in the neonatal primate brain
Authors: Brambrink Ansgar M. , Back Stephen A. , Riddle Art , Gong Xi , Moravec Matthew D. , Dissen Gregory A. , Creeley Catherine E. , Dikranian Krikor T. , Olney John W.
Published: June 2012

Objective:

Previously we reported that exposure of 6‐day‐old (P6) rhesus macaques to isoflurane for 5 hours triggers a robust neuroapoptosis response in developing brain. We have also observed (unpublished data) that isoflurane causes apoptosis of cellular profiles in the white matter that resemble glia. We analyzed the cellular identity of the apoptotic white matter profiles and determined the magnitude of this cell death response to isoflurane.

Methods:

Neonatal (P6) rhesus macaques were exposed for 5 hours to isoflurane anesthesia according to current clinical standards in pediatric anesthesia. Brains were collected 3 hours later and examined immunohistochemically to analyze apoptotic neuronal and glial death.

Results:

Brains exposed to isoflurane displayed significant apoptosis in both the white and gray matter throughout the central nervous system. Approximately 52% of the dying cells were glia, and 48% were neurons. Oligodendrocytes (OLs) engaged in myelinogenesis were selectively vulnerable, in contrast to OL progenitors, astrocytes, microglia, and interstitial neurons. When adjusted for control rates of OL apoptosis, the percentage of OLs that degenerated in the forebrain white matter of the isoflurane‐treated group was 6.3% of the total population of myelinating OLs.

Interpretation:

Exposure of the infant rhesus macaque brain to isoflurane for 5 hours is sufficient to cause widespread apoptosis of neurons and OLs throughout the developing brain. Deletion of OLs at a stage when they are just beginning to myelinate axons could potentially have adverse long‐term neurobehavioral consequences that might be additive to the potential consequences of isoflurane‐induced neuroapoptosis. ANN NEUROL 2012;72:525–535
A Direct Hippocampo‐Cerebellar Projection in Chicken
Authors: Liu Weimin , Zhang Yanxiao , Yuan Wenju , Wang Juan , Li Shaohuan
Published: June 2012

Our previous studies suggested that a direct hippocampo‐cerebellar projection might exist in the chicken. To confirm such a presumption of hippocampo‐cerebellar interactions, horseradish peroxidase (HRP) was used as a retrograde tracer to be injected into the white matter of the folia VI–VIII of the cerebellum in young and adult chickens. In another set of experiments, young chickens were subjected to electrolytic lesions of the hippocampal formation (HF), especially the ventromedial portion, and the cerebellum was observed with the electron microscope to find neuronal degeneration in the HF. Following injections of HRP into the cerebellum, a large number of labeled neurons were found in the area APHm‐APHim of the HF in the young and adult chickens. As a result of the electrolytic lesions of the APHm‐APHim in the HF, many large degenerated nerve fibers were found in the white matter in the vicinity of the lateral nucleus of the cerebellum, and some small degenerated fibers were found in the white matter of the folia VI–VIII. In the cerebellar cortex of folia VI–VIII, degenerated axonal terminals occurred in both the molecular and Purkinje layers, but not in the granular layer. In the lateral nucleus, some dark degenerating axonal terminals were recognized to connect with the perikarya of neurons of this nucleus. The present experiments demonstrate that the APHm‐APHim of the HF directly projected to the cortex of folia VI–VIII and the lateral nucleus of the cerebellum in young chickens. Anat Rec, 2012. © 2012 Wiley Periodicals, Inc.
Effectiveness of en route traffic information in developing countries using conventional discrete choice and neural‐network models
Authors: Bagloee Saeed Asadi , Ceder Avi , Bozic Claire
Published: June 2012

Providing commuters with traffic information or advising them of alternative routes during traffic incidents can alleviate congestion. For decades, advanced traveler information services (ATIS) have been devised and dedicated to this role. ATIS comprises a wide variety of technologies across the world, including radio traffic information (RTI) advisory service. RTI is common in both developed and developing countries. Although extensive literature and evaluation results of ATISs and RTI are available in developed countries, little attention has been devoted to that in developing countries. This work provides a modeling platform to study drivers' response to en route traffic information provided by Radio‐Payam broadcasting service in Tehran, the capital city of the developing country of Iran. The results are compared with counterpart cases in developed countries. Past studies and this study have employed conventional discrete models for drivers' response, such as ordered logit and ordered probit. This work evaluates the accuracy level of these conventional models in comparison with a developed neural‐network (NN) model, because it has been widely proven that NN models are highly precise. It has also been found that, apart from reliability, the conventional models are within an acceptable level of prediction accuracy compared with the NN models. The results show a high degree of similarities between the case of Tehran and its counterparts in the developing countries. The results also deliver some insights on how to improve or better implement the ATIS technologies. Copyright © 2012 John Wiley & Sons, Ltd.
Biomass recalcitrance. Part II: Fundamentals of different pre‐treatments to increase the enzymatic digestibility of lignocellulose
Authors: Zhao Xuebing , Zhang Lihua , Liu Dehua
Published: June 2012

A number of pre‐treatment methods have been developed during the last few decades to overcome biomass recalcitrance. Although the mechanisms of these pre‐treatments are different, the final objective is the same – increasing cellulose accessibility to cellulase enzymes. Generally, pre‐treatment is the process to disrupt the compact structure of lignocellulosic biomass and expose cellulose fibers, which can be achieved by mechanical comminution, chemical modifications of biomass compositions, biological degradation, or a combination of these methods. After pre‐treatment, the accessible surface area is increased resulting in the enhancement of cellulose digestibility. In this paper, we review the recent progress of the fundamental researches of various biomass pre‐treatment processes, especially on how these pre‐treatments alter chemical composition and physically change cell wall structure. Understanding these changes would be helpful to further optimize existing pre‐treatments, and would aid in developing novel pre‐treatment methods.© 2012 Society of Chemical Industry and John Wiley & Sons, Ltd
A functional marked point process model for lupus data
Authors: Fok Carlotta Ching Ting , Ramsay James O. , Abrahamowicz Michal , Fortin Paul
Published: June 2012

Modelling for marked point processes is an important problem, but has received remarkably little attention in the statistical literature. The authors developed a marked point process model that incorporates the use of functional data analysis in a joint estimation of the frequency function of the point process and the intensity of the mark, with application to data from 22 lupus patients consisting of times of flares in symptom severity combined with a quantitative assessment of the severity. The data indicate that a rapid decrease in drug dose is significantly associated with a decrease in flare frequency. Experiments with simulated data designed to model the actual data further support this conclusion. The Canadian Journal of Statistics 40: 517–529; 2012 © 2012 Statistical Society of Canada
Intermolecular Interactions in Weak Donor–Acceptor Complexes from Symmetry‐Adapted Perturbation and Coupled‐Cluster Theory: Tetracyanoethylene–Benzene and Tetracyanoethylene–p‐Xylene
Authors: Kuchenbecker Dennis , Jansen Georg
Published: June 2012

The interactions in the complexes of tetracyanothylene (TCNE) with benzene andp‐xylene, often classified as weak electron donor–acceptor (EDA) complexes, are investigated by a range of quantum chemical methods including intermolecular perturbation theory at the DFT‐SAPT (symmetry‐adapted perturbation theory combined with density functional theory) level and explicitly correlated coupled‐cluster theory at the CCSD(T)‐F12 level. The DFT‐SAPT interaction energies for TCNE–benzene and TCNE–p‐xylene are estimated to be −35.7 and −44.9 kJ mol−1, respectively, at the complete basis set limit. The best estimates for the CCSD(T) interaction energy are −37.5 and −46.0 kJ mol−1, respectively. It is shown that the second‐order dispersion term provides the most important attractive contribution to the interaction energy, followed by the first‐order electrostatic term. The sum of second‐ and higher‐order induction and exchange–induction energies is found to provide nearly 40 % of the total interaction energy. After addition of vibrational, rigid‐rotor, and translational contributions, the computed internal energy changes on complex formation approach results from gas‐phase spectrophotometry at elevated temperatures within experimental uncertainties, while the corresponding entropy changes differ substantially.
Electrochemical Single‐Molecule AFM of the Redox Metalloenzyme Copper Nitrite Reductase in Action
Authors: Hao Xian , Zhang Jingdong , Christensen Hans E. M. , Wang Hongda , Ulstrup Jens
Published: June 2012

We studied the electrochemical behavior of the redox metalloenzyme copper nitrite reductase (CNiR, Achromobacter xylosoxidans) immobilized on a Au(111)‐electrode surface modified by a self‐assembled cysteamine molecular monolayer (SAM) using a combination of cyclic voltammetry and electrochemically‐controlled atomic force microscopy (in situ AFM). The enzyme showed no voltammetric signals in the absence of nitrite substrate, whereas a strong reductive electrocatalytic signal appeared in the presence of nitrite. Such a pattern is common in protein film and monolayer voltammetry and points to conformational changes in the enzyme upon substrate binding. Binding thus either improves the enzyme/electrode contact, or opens intramolecular electron‐transfer channels between the redox center for electron inlet (a type I copper center) and the catalytic site for nitrite reduction (a type II copper center). The in situ AFM data are at the level of the single CuNiR enzyme molecule. The voltammetric patterns were paralleled by a clear increase (swelling) of the molecular height when the electrochemical potential traversed the region from resting to the electrocatalytically active redox enzyme function in the presence of nitrite. No change in size was observed in the absence of nitrite over the same potential range. The enzyme size variation is suggested to offer clues to the broadly observed substrate triggering in metalloenzyme monolayer voltammetry.
Microwave Decoration of Pt Nanoparticles on Entangled 3D Carbon Nanotube Architectures as PEM Fuel Cell Cathode
Authors: Sherrell Peter C. , Zhang Weimin , Zhao Jie , Wallace Gordon G. , Chen Jun , Minett Andrew I.
Published: June 2012

Proton‐exchange membrane fuel cells (PEMFCs) are expected to provide a complementary power supply to fossil fuels in the near future. The current reliance of fuel cells on platinum catalysts is undesirable. However, even the best‐performing non‐noble metal catalysts are not as efficient. To drive commercial viability of fuel cells forward in the short term, increased utilization of Pt catalysts is paramount. We have demonstrated improved power and energy densities in a single PEMFC using a designed cathode with a Pt loading of 0.1 mg cm−2 on a mesoporous conductive entangled carbon nanotube (CNT)‐based architecture. This electrode allows for rapid transfer of both fuel and waste to and from the electrode, respectively. Pt particles are bound tightly, directly to CNT sidewalls by a microwave‐reduction technique, which provided increased charge transport at this interface. The Pt entangled CNT cathode, in combination with an E‐TEK 0.2 mg cm−2 anode, has a maximum power and energy density of 940 mW cm−2 and 2700 mA cm−2, respectively, and a power and energy density of 4.01 W mgPt−1 and 6.35 A mgPt−1 at 0.65 V. These power densities correspond to a specific mass activity of 0.81 g Pt per kW for the combined mass of both anode and cathode electrodes, approaching the current US Department of Energy efficiency target.
Eurocode 6 Teil 3 – Grundlagen und Anwendungsbedingungen des vereinfachten Berechnungsverfahrens
Authors: Schlundt Andreas
Published: June 2012

Das vereinfachte Berechnungsverfahren für Mauerwerk ist zukünftig im Eurocode 6 Teil 3 geregelt. Dieser setzt sich zusammen aus den Regelungen in DIN EN 1996‐3 und dem zugehörigen Nationalen Anhang. Nachfolgend werden die Grundlagen und Anwendungsbedingungen der für die Praxis in Deutschland so wichtigen vereinfachten Bemessung von Mauerwerksbauten vorgestellt und erläutert.

Insbesondere durch die Formulierung des Nationalen Anhangs ist es gelungen, das aus DIN 1053‐1 und DIN 1053‐100 bekannte vereinfachte Berechnungsverfahren auch im Eurocode 6 in nahezu unveränderter Form für die Praxis zu erhalten. Mit den Nachweisen nach Eurocode 6 Teil 3 in Verbindung mit dem Nationalen Anhang ist damit auch zukünftig eine wirtschaftliche und wenig aufwändige Bemessung von Mauerwerk möglich. Es ist daher zu erwarten, dass Mauerwerk in Deutschland auch nach dem Eurocode wie bisher überwiegend vereinfacht bemessen wird.

Eurocode 6 Part 3 – Principles and application requirements of the simplified calculation method. Simplified calculation methods for masonry structures are regulated in Eurocode 6 Part 3 in the future. This standard consists of the provisions given in DIN EN 1996‐3 and the corresponding National Annex. The background and the application requirements of the simplified design of masonry structures which has a great importance for the practice in Germany are presented and commented.

Especially due to the rules of the National Annex it is succeded to obtain the familiar simplified calculation given in DIN 1053‐1 and DIN 1053‐100 in an almost unmodified form. So the verification given in Eurocode 6 Part 3 allows in combination with the National Annex an economical and easy to handle design of masonry structures even in the future. It is expected that in Germany the design of masonry structures in the future according to Eurocode 6 is based on simplified methods as before.
Hintergrund für die vereinfachten Regeln bei Mauerwerksgebäuden im Erdbebenfall
Authors: Butenweg Christoph , Fehling Ekkehard
Published: June 2012

Bei der Ausarbeitung des nationalen Anwendungsdokumentes zur DIN EN 1998‐1 waren die in der ENV‐Fassung enthaltenen vereinfachten Regeln im Lichte aktueller Forschungsergebnisse zu überprüfen und zu überarbeiten. Die gleiche Aufgabe stellte sich auch für die Neufassung der DIN 4149. In beiden Fällen sind neben konstruktiven Regeln für die Art und Anordnung der zur Gebäudeaussteifung heranzuziehenden Wände im Grundriss Tabellen enthalten, die unter bestimmten Bedingungen den Entfall eines rechnerischen Nachweises der Tragwände im Erdbebenfall ermöglichen. Dies ist für Schwachbebengebiete, wie sie in Deutschland und anderen Ländern Mitteleuropas anzutreffen sind, sinnvoll, um unnötigen Rechenaufwand sowie Probleme mit der Führbarkeit von Nachweisen so weit wie möglich auszuschalten. Im vorliegenden Beitrag werden die Hintergründe der vereinfachten Regeln diskutiert und die Ergebnisse der Anwendung mit verschiedenen Rechenverfahren verglichen und bewertet.

Background of simple design rules for masonry buildings under seismic loads. The development of the National Annex for DIN EN 1998‐1 requires the check and revision of simple design rules based on the ENV‐version taken novel research results into account. The same task was needed for the preparation of the revised version of DIN 4149. Both codes offer simple structural design rules for type and arrangement of horizontal load bearing walls in combination with tables of necessary shear wall areas, which can be used to avoid a structural analysis. The application of simple rules for buildings in low to moderate seismic areas, like Germany and other countries in Central Europe, is a reasonable possibility for the engineer to compass unnecessary computing time and well known safety verification problems of masonry shear walls. The present article introduces the background of simple design rules for masonry buildings and evaluates their application results in comparison to alternative calculation procedures.
Ausführung von Mauerwerk nach Eurocode 6 – was ändert sich?
Authors: Ostendorf David
Published: June 2012

Die Normenteile DIN EN 1996 1‐1, ‐2 und ‐3 wurden im Dezember 2010 in konsolidierter Fassung veröffentlicht. Die dazugehörigen Nationalen Anhänge konnten im Herbst 2011 fertiggestellt werden und wurden mit Ausgabedatum Januar 2012 vom Beuth‐Verlag veröffentlicht. Im Heft 2/2011 wurde bereits über die Änderungen im Normenwerk für Mauerwerksbau nach EC 6 berichtet [1]. Zu dieser Zeit waren die Normenentwürfe veröffentlicht und die Fachöffentlichkeit aufgefordert, Kommentare und ggf. Einsprüche einzureichen. Auf Einspruchssitzungen am 29./30. 08. und 01. 09. 2011 konnten insgesamt 455 Einsprüche zu den drei dort behandelten Nationalen Anhängen des EC 6 bearbeitet werden.

Im vorliegenden Artikel sollen aufbauend auf der Veröffentlichung in Heft 2/2011 nur die für die Ausführung relevanten Bereiche des EC 6 betrachtet werden.

Execution of masonry according to Eurocode 6 – what will change? In magazine no. 2/2011 we reported the changes in the standards of masonry according to Eurocode 6 [1]. At that time the standards were published and the experts were asked to commet and possibly raise an objection. On meetings referring to the objections on 29th/30th of August and 1st of September 2011 a total of 445 objections to three of the discussed national annexes to the Eurocode 6 could be processed.

On basis of the publication in magazine no. 2/2011 the present item should only regard to parts of the Eurocode 6 relevant to the execution.
Dyslexia and Learning Disabilities in Canada and the UK: The Impact of its Disability Employment Laws
Authors: Gerber Paul J. , Batalo Cecilia G. , Achola Edwin O.
Published: June 2012

The impact of employment laws pertaining to individuals with learning disabilities in Canada and dyslexia in the UK were investigated via the extant research literature. Currently, there is very little research in this area despite Canada and the UK having laws in effect for decades. Surprisingly, their laws have been revamped despite an absence of data that measures impact and effectiveness. This finding is not unlike the Americans with Disabilities Act, reauthorized as the Americans with Disabilities Act Amendments in 2008, without substantive research to guide legal policies and practices going forward. Investigation in this area is needed to seek the positive and negative effects of legislation on those with learning disabilities in Canada and dyslexia in the UK, a high incidence population that finds most employment opportunities in competitive employment. Copyright © 2012 John Wiley & Sons, Ltd.
Antiproliferative Activity of PtIIComplexes with Carboxylated Phosphanes in Chelated or Ring‐Opened Forms
Authors: Ravera Mauro , Gabano Elisabetta , Sardi Manuele , Monti Elena , Gariboldi Marzia B. , Osella Domenico
Published: June 2012

The biological activity of four cisplatin‐like Pt–phosphane complexes, namely,cis‐[PtCl2(L)2], L = PPh3, P(Ph)2(p‐C6H4‐COOH), P(Ph)2(‐CH2CH2‐COOH) and its succinimidyl ester derivative, has been tested on monolayer cultures of three tumour cell lines (namely, A2780 human ovarian carcinoma and its cisplatin‐resistant form A2780Cp8, and human colon adenocarcinoma HCT116). These complexes can undergo intramolecular rearrangements by virtue of their functionalized phosphanes, thereby existing as fully opened (O) or fully closed (C) forms. Our results show that only the opened forms exhibit moderate activity, which, although inferior to the activity exhibited by the archetype metallo‐drug cisplatin, is substantially retained in the A2780Cp8 cell line, yielding very low resistance factors. The trend is also maintained on the less cisplatin‐sensitive HCT116 line. When the complexes assume the bis‐chelated (C) form, the antiproliferative activity is deeply reduced. Two Pt‐amine congeners, containing β‐alanine and 3‐methoxypropylamine, with C and O structures, respectively, were synthesized and their antiproliferative propensity was evaluated for comparison purposes, and a similar scenario was observed.
Baseline activity predicts working memory load of preceding task condition
Authors: Pyka Martin , Hahn Tim , Heider Dominik , Krug Axel , Sommer Jens , Kircher Tilo , Jansen Andreas
Published: June 2012

The conceptual notion of the so‐called resting state of the brain has been recently challenged by studies indicating a continuing effect of cognitive processes on subsequent rest. In particular, activity in posterior parietal and medial prefrontal areas has been found to be modulated by preceding experimental conditions. In this study, we investigated which brain areas show working memory dependent patterns in subsequent baseline periods and how specific they are for the preceding experimental condition. During functional magnetic resonance imaging, 94 subjects performed a letter‐version of then‐back task with the conditions 0‐back and 2‐back followed by a low‐level baseline in which subjects had to passively observe the letters appearing. In a univariate analysis, 2‐back served as control condition while 0‐back, baseline after 0‐back and baseline after 2‐back were modeled as regressors to test for activity changes between both baseline conditions. Additionally, we tested, using Gaussian process classifiers, the recognition of task condition from functional images acquired during baseline. Besides the expected activity changes in the precuneus and medial prefrontal cortex, we found differential activity in the thalamus, putamen, and postcentral gyrus that were affected by the preceding task. The multivariate analysis revealed that images of the subsequent baseline block contain task related patterns that yield a recognition rate of 70%. The results suggest that the influence of a cognitive task on subsequent baseline is strong and specific for some areas but not restricted to areas of the so‐called default mode network. Hum Brain Mapp 34:3010–3022, 2013. © 2012 Wiley Periodicals, Inc.
Effects of Magnetic Field on Conductance and Electroluminescence in Organic Devices
Authors: Ehrenfreund Eitan , Vardeny Zeev Valy
Published: June 2012

In this contribution we review recent advances of the organic magnetic field effects, namely magneto‐conductance and magneto‐electroluminescence, in both experiment and theory. We describe a number of processes, including the polaron‐pair and triplet‐triplet pair mechanisms that are responsible for the magnetic field effects in organic semiconductor systems. For the polaron pair mechanism, we review in detail the effect of the hyperfine interaction, both isotropic and anisotropic; different g‐factors of the two polarons composing the pair; and the spin orbit interaction. The effect of the triplet‐triplet annihilation process is also analyzed. Experimental examples for each case treated theoretically are given.
Cardamonin protects septic mice from acute lung injury by preventing endothelial barrier dysfunction
Authors: Wei Zhifeng , Yang Jian , Xia Yu‐Feng , Huang Wen‐Zhe , Wang Zheng‐Tao , Dai Yue
Published: June 2012

Cardamonin, a flavone compound isolated from Alpinia katsumadai Heyata seeds, has been reported to possess anti‐inflammatory and anticoagulative activities, and it might be beneficial for management of sepsis. This study was conducted to examine the protective effects of cardamonin on experimental sepsis and resultant acute lung injury (ALI). Cardamonin (30 and 100 mg/kg) significantly elevated the survival rate of septic mice, alleviated ALI and lung microvascular leak, and lowered the serum levels of proinflammatory cytokines TNF‐α, IL‐1β, and IL‐6. In vitro, it (25 and 50 µM) concentration dependently inhibited endothelium permeability and downregulated phosphorylation of P38 in rat lung microvascular endothelial cells induced by lipopolysaccharide (LPS). P38 inhibitor inhibited the endothelium permeability. In RAW 264.7 macrophage cells, cardamonin also showed selective inhibition of P38 phosphorylation induced by LPS. These results indicate that cardamonin can protect septic mice from ALI by preventing endothelium barrier dysfunction via selectively inhibiting P38 activation. © 2012 Wiley Periodicals, Inc. J Biochem Mol Toxicol 26:282–290, 2012; View this article online at wileyonlinelibrary.com. DOI 10.1002/jbt.21420
Methylglyoxal inhibition of cytosolic ascorbate peroxidase from Nicotiana tabacum
Authors: Hoque Md. Anamul , Uraji Misugi , Torii Akiko , Banu Mst. Nasrin Akhter , Mori Izumi C. , Nakamura Yoshimasa , Murata Yoshiyuki
Published: June 2012

Methylglyoxal (MG) is one of the aldehydes accumulated in plants under environmental stress. Cytosolic ascorbate peroxidase (cAPX) plays a key role in the protection of cells from oxidative damage by scavenging reactive oxygen species in higher plants. A cDNA encoding cAPX, named NtcAPX, was isolated from Nicotiana tabacum. We characterized recombinant NtcAPX (rNtcAPX) as a fusion protein with glutathione S‐transferase to investigate the effects of MG on APX. NtcAPX consists of 250 amino acids and has a deduced molecular mass of 27.5 kDa. The rNtcAPX showed a higher APX activity. MG treatments resulted in a reduction of APX activity and modifications of amino groups in rNtcAPX with increasing Km for ascorbate. On the contrary, neither NaCl nor cadmium reduced the activity of APX. The present study suggests that inhibition of APX is in part due to the modification of amino acids by MG. © 2012 Wiley Periodicals, Inc. J Biochem Mol Toxicol 26:315–321, 2012; View this article online at wileyonlinelibrary.com. DOI 10.1002/jbt.21423
Comment on “Density functional theory study of 1,2‐dioxetanone decomposition in condensed phase”
Authors: Roca‐Sanjuán Daniel , Lundberg Marcus , Mazziotti David A. , Lindh Roland
Published: June 2012

In the preceding paper results are presented, which are in serious conflict with state‐of‐the‐art ab initio method. Based on these new results the authors propose a new explanation of the reason for the preferential production of a phosphorescent state. Here we show that these controversial results are flawed, since the model use exclude biradical electron structures. © 2012 Wiley Periodicals, Inc.
Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation
Authors: Schwabe Tobias
Published: June 2012

The local pair natural orbital approach, which has been combined with two post‐Hartree–Fock methods, CEPA‐1 and pCCSD‐1a, recently, is assessed for its applicability to large real‐world problems without abundant computing resources. Test cases are selected based on being representative for computational chemistry problems and availability of reliable reference data. Both methods show a good performance and can be applied easily to systems of up to 100 atoms when very accurate energies are sought after. A considerable demand for basis sets of good quality has been identified and practical guidelines to satisfy this are mapped out. © 2012 Wiley Periodicals, Inc.
Arabinosylated phenolics obtained from SO2‐steam‐pretreated sugarcane bagasse
Authors: Carrasco Cristhian , Solano Carlos , Peñarrieta José Mauricio , Baudel Henrique Macedo , Galbe Mats , Lidén Gunnar
Published: June 2012

A pentose‐rich hydrolysate fraction obtained by extraction of steam‐pretreated sugarcane bagasse was analysed with regard to dissolved phenolics. The liquid obtained after steam pretreatment (2% SO2 (w/w) at 190 °C for 5 min) was divided into two parts: one containing dissolved compounds originating from hemicellulose (with xylose as the dominating compound), and the other containing predominantly dissolved compounds originating from lignin. Using nuclear magnetic resonance, the main dissolved compounds originating from lignin were identified as the glycosylated aromatics, 5‐O‐(trans‐feruloyl)‐L‐Arabinofuranose and 5‐O‐(trans‐coumaroyl)‐L‐Arabinofuranose, together with p‐coumaric acid and small amounts of more common free phenolics such as p‐hydroxybenzaldehyde, p‐hydroxybenzoic acid and vanillin. The phenolic compounds were analysed and quantified using reversed‐phase high‐performance liquid chromatography. The findings show that SO2 steam explosion opened up new degradation pathways during lignin degradation. Copyright © 2012 Society of Chemical Industry