bluuebunny/crossref_metadata_2025 huggingface dataset:
Elucidating the Function of Complex‐Type Oligosaccharides by Use of Chemical Synthesis of Homogeneous Glycoproteins
Authors: Kajihara Yasuhiro , Izumi Masayuki , Hirano Kiriko , Murase Takefumi , Macmillan Derek , Okamoto Ryo
Published: September 2011

Protein glycosylation is a major post‐translational modification. To elucidate the effect of this modification on protein function, homogeneous glycoproteins are required. Because glycoproteins isolated from biological sources contain glycoforms, a mixture of a single protein chain with several different oligosaccharides appended, homogeneous glycoproteins obtained through chemical synthesis offer a better solution. In this review, several methods used by our group for the chemical synthesis of homogeneous glycoproteins are addressed. First, preparation of sufficient amounts of oligosaccharides with the desired structures was achieved using a combination of chemical protection and enzymatic digestion. Then glycopeptide‐αthioesters were prepared by incorporation of oligosaccharides onto the side chains of cysteine residues in peptide‐αthioesters. Finally, biologically active homogeneous glycoproteins were prepared through native chemical ligation of glycopeptide‐αthioesters and subsequent oxidative folding.
CH bond activation of methane in aqueous solution: A hybrid quantum mechanical/effective fragment potential study
Authors: Da Silva Júlio C. S. , Rocha Willian R.
Published: September 2011

In this study, we investigated the CH bond activation of methane catalyzed by the complex [PtCl4]2−, using the hybrid quantum mechanical/effective fragment potential (EFP) approach. We analyzed the structures, energetic properties, and reaction mechanism involved in the elementary steps that compose the catalytic cycle of the Shilov reaction. Our B3LYP/SBKJC/cc‐pVDZ/EFP results show that the methane activation may proceed through two pathways: (i) electrophilic addition or (ii) direct oxidative addition of the CH bond of the alkane. The electrophilic addition pathway proceeds in two steps with formation of a σ‐methane complex, with a Gibbs free energy barrier of 24.6 kcal mol−1, followed by the cleavage of the CH bond, with an energy barrier of 4.3 kcal mol−1. The activation Gibbs free energy, calculated for the methane uptake step was 24.6 kcal mol−1, which is in good agreement with experimental value of 23.1 kcal mol−1 obtained for a related system. The results shows that the activation of the CH bond promoted by the [PtCl4]2− catalyst in aqueous solution occurs through a direct oxidative addition of the CH bond, in a single step, with an activation free energy of 25.2 kcal mol−1, as the electrophilic addition pathway leads to the formation of a σ‐methane intermediate that rapidly undergoes decomposition. The inclusion of long‐range solvent effects with polarizable continuum model does not change the activation energies computed at the B3LYP/SBKJC/cc‐pVDZ/EFP level of theory significantly, indicating that the large EFP water cluster used, obtained from Monte Carlo simulations and analysis of the center‐of‐mass radial pair distribution function, captures the most important solvent effects. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
A TD‐DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: Strengthening and weakening
Authors: Liu Yu‐Fang , Yang Da‐Peng , Shi De‐Heng , Sun Jin‐Feng
Published: September 2011

Time‐dependent density functional theory (TD‐DFT) method was used to study the excited‐state hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doubly hydrogen‐bonded complexes formed by esculetin and aprotic solvents dimethylsulfoxide (DMSO), tetrahyrofuran (THF) and acetonitrile (ACN) in both ground state S0 and the first singlet excited state S1 were calculated by the combined DFT and TD‐DFT methods with the COSMO solvation model. Two intermolecular hydrogen bonds can be formed between esculetin and the aprotic solvent in each hydrogen‐bonded complex. Based on the calculated bond lengths of the hydrogen bonds and the groups involved in the formation of the intermolecular hydrogen bonds in different electronic states, it is demonstrated that one of the two hydrogen bonds formed in each hydrogen‐bonded complex is strengthened while the other one is weakened upon photoexcitation. Furthermore, it is found that the strength of the intermolecular hydrogen bonds formed in the three complexes becomes weaker as the solvents change from DMSO, via THF, to ACN, which is suggested to be due to the decrease of the hydrogen bond accepting (HBA) ability of the solvents. The spectral shifts of the calculated IR spectra further confirm the strengthening and weakening of the intermolecular hydrogen bonds upon the electronic excitation. The variations of the intermolecular hydrogen bond strengths in both S0 and S1 states are proposed to be the main reasons for the gradual spectral shifts in the absorption and fluorescence spectra both theoretically and experimentally. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
No person is an island: The effects of group characteristics on individual trait expression
Authors: Schmidt Joseph A. , Ogunfowora Babatunde , Bourdage Joshua S.
Published: September 2011

Although most researchers now espouse a person‐by‐situation interactionist approach, there remains much work to be carried out to fully understand how different features of the environment interact with personality to influence behavior. Thus, this study sought to examine the moderating effects of three group‐level constructs on the relationships between two personality traits (conscientiousness and extraversion) and individual performance and counterproductive behaviors. Specifically, using trait activation theory as an organizing framework, we considered the moderating effects of the following: (i) a previously unexamined construct called core group evaluations (CGEs); (ii) group conscientiousness composition; and (iii) group extraversion composition. Data were obtained from a sample of university football players (N = 225–252 from 40 groups). The results indicated that CGEs moderated the relationships between individual conscientiousness and both performance (subjective) and counterproductive behaviors. Group conscientiousness composition also moderated the relationships between individual conscientiousness and both performance (objective and subjective) and counterproductive behaviors. Lastly, group extraversion composition moderated the relationship between individual extraversion and counterproductive behaviors. These findings highlight the importance of considering a team's CGEs, as well as the personality composition of team members when investigating the effects of conscientiousness and extraversion on individual performance and counterproductive behaviors. Copyright © 2011 John Wiley & Sons, Ltd.
Reduction of diazinon and dimethoate in apple juice by pulsed electric field treatment
Authors: Zhang Yuanyuan , Hou Yaxi , Zhang Yan , Chen Jie , Chen Fang , Liao Xiaojun , Hu Xiaosong
Published: September 2011

BACKGROUND: Organophosphorus pesticides (OPPs) are widely used in agricultural production in China, and residues of OPPs in agro‐products and foods have become a public health concern. Chronic exposure to OPPs can result in potential immunosuppressive effects, cytotoxicity and mutagenicity. Pulsed electric fields (PEFs) have the potential to be used as an alternative to conventional techniques of food production. The aim of the present study was to investigate the influence of PEFs on the degradation of diazinon and dimethoate added to apple juice.

RESULTS: PEF treatment significantly promoted the degradation of both pesticides (P < 0.05). The extent of degradation was strongly influenced by the electric field strength and treatment time, and maximum degradation of both diazinon (47.6%) and dimethoate (34.7%) was achieved by treatment at 20 kV cm−1 for 260 µs. The degradation behaviour of the pesticides was described by Weibull and Hülsheger models, both of which successfully fitted the degradation of diazinon and dimethoate. In addition, the decline in the toxicity of samples was observed with a photobacterium bioassay.

CONCLUSION: PEF treatment was effective in eliminating residues of diazinon and dimethoate spiked in apple juice and in mitigating sample toxicity. Copyright © 2011 Society of Chemical Industry
Automatic filtration and filter flush for robust online solid‐phase extraction liquid chromatography
Authors: Svendsen Kristin O. , Larsen Hanne R. , Pedersen Siri A. , Brenna Ida , Lundanes Elsa , Wilson Steven R.
Published: September 2011

Online solid‐phase extraction‐liquid chromatography (SPE‐LC) with microbore or capillary columns was significantly improved regarding robustness, as an easily installed automatic filtration and filter flushing (AFFL) procedure was added to avoid system clogging. Specifically, an injected sample is passed through a union containing a stainless steel filter prior to SPE trapping. The filter stops any particulate matter from reaching the SPE. When the SPE is subsequently connected to the LC column by column switching, a separate pump backflushes the filter‐union, removing the particulate matter off the filter after each injection. This feature greatly reduced backpressure buildup over the entire system.
Synthesis of Branched Polymers under Continuous‐Flow Microprocess: An Improvement of the Control of Macromolecular Architectures
Authors: Bally Florence , Serra Christophe A. , Brochon Cyril , Hadziioannou Georges
Published: September 2011

Polymerization reactions can benefit from continuous‐flow microprocess in terms of kinetics control, reactants mixing or simply efficiency when high‐throughput screening experiments are carried out. In this work, we perform for the first time the synthesis of branched macromolecular architecture through a controlled/‘living' polymerization technique, in tubular microreactor. Just by tuning process parameters, such as flow rates of the reactants, we manage to generate a library of polymers with various macromolecular characteristics.

Compared to conventional batch process, polymerization kinetics shows a faster initiation step and more interestingly an improved branching efficiency. Due to reduced diffusion pathway, a characteristic of microsystems, it is thus possible to reach branched polymers exhibiting a denser architecture, and potentially a higher functionality for later applications.
Facile One‐Pot Synthesis of Functional Gold Nanoparticle–Polymer Hybrids Using Ionic Block Copolymers as a Nanoreactor
Authors: Ahn Hyungmin , Park Moon Jeong
Published: September 2011

A highly versatile approach to fabricate functional gold nanoparticle (AuNP)‐polymer hybrids is demonstrated by employing sulfonated block copolymers. The 3–5 nm sized ionic domain of the sulfonated poly(styrene‐block‐methylbutylene) (SnMBm) copolymers can be utilized as a nanoreactor where the Au ions can be selectively sequestered and reduced to AuNPs using a simple photochemical method. The size of the AuNPs can be adjusted in fine‐steps from 2.0 ± 0.3 to 3.9 ± 0.5 nm by changing the sulfonation levels of the SnMBm copolymers. Remarkably, significantly improved methanol oxidation properties are achieved with the hybrid materials owing to the ion conducting–SO3H groups and the interconnected network of AuNPs confined within the self‐assembled microstructures, which provides electronic conductivity.
Retracted: A Possible Case of Hypopituitarism in Neolithic China
Authors: Hernandez M.
Published: September 2011

A human skeleton with a possible case of hypopituitarism is reported. The individual (burial M53) is from the site of Guanjia, a Neolithic settlement in northern China, dated to the Late Yangshao period (6000–5500 bp). On the basis of the fully erupted third permanent molars and moderate occlusal dental wear resulting in substantial exposure of dentine, the initially estimated age‐at‐death was placed between 26 and 33 years. However, dimensions of the postcranial skeleton fall significantly below and outside the range from contemporaneous adult populations, and along with delayed epiphyseal fusion present throughout the skeleton, the postcranial age is concordant to that of an 11‐ to 13‐year‐old child. Most long bone epiphyses display incomplete fusion or are entirely unfused, but a lack of microporosity in the metaphyseal areas near growth plates indicates a cessation of longitudinal bone growth. Because no signs of porotic hyperostosis,cribra orbitalia, periosteal lesions or linear enamel hypoplasia are observed, the restricted growth of this individual is likely caused by a growth hormone disorder and is unrelated to nutritional deficiencies or systemic infection. Copyright © 2011 John Wiley & Sons, Ltd.
Developmental Fusion of the Malleus and Incus in a Late 19th‐Century Case of Aural Atresia
Authors: Swanston T. , Carter Y. , Hopkins C. , Walker E. G. , Cooper D. M. L.
Published: September 2011

A pathological condition, aural atresia, was discovered associated with human remains recovered from a late 19th‐century Catholic cemetery 2 km south of Battleford, Saskatchewan, Canada. Aural atresia, a congenital condition that results in a non‐existent external auditory meatus, was apparent on the right temporal bone of the remains of a young adult male. A complete osteological and contextual assessment, which included the use of a SkyScan 1172 micro‐CT scanner on the pathological incus that was recovered, indicated that the right incus and malleus had fused during early embryological development. The artifacts associated with this individual included a pocket mirror that may have represented a connection to the practice of oralism due to the discouragement of sign language by the authorities in that time period. The combination of advanced bone imaging and a complete contextual analysis suggests a differential diagnosis of nonfunctional hearing associated with the right ear, and the individual may have used a different means of communication. Copyright © 2011 John Wiley & Sons, Ltd.
Initial testing of JNJ‐26854165 (Serdemetan) by the pediatric preclinical testing program
Authors: Smith Malcolm A. , Gorlick Richard , Kolb E. Anders , Lock Richard , Carol Hernan , Maris John M. , Keir Stephen T. , Morton Christopher L. , Reynolds C. Patrick , Kang Min H. , Arts Janine , Bashir Tarig , Janicot Michel , Kurmasheva Raushan T. , Houghton Peter J.
Published: September 2011

JNJ‐26854165 was originally developed as an activator of p53 capable of inducing apoptosis in cancer cell lines. In vitro, JNJ‐26854165 demonstrated cytotoxic activity. The ALL cell line panel had a significantly lower median IC50 (0.85 µM) than the remaining cell lines. In vivo JNJ‐26854165 induced significant differences in EFS distribution compared to control in 18 of 37 solid tumors and in 5 of 7 of the evaluable ALL xenografts. Objective responses were observed in 4 of 37 solid tumor xenografts, and 2 of 7 ALL xenografts achieved PR or CR. Responses were noted in xenografts with both mutant and wild‐type p53. Pediatr Blood Cancer 2012;59:329–332. © 2011 Wiley Periodicals, Inc.
Natural course of low risk neuroblastoma
Authors: Shuangshoti Somruetai , Shuangshoti Shanop , Nuchprayoon Issarang , Kanjanapongkul Somjai , Marrano Paula , Irwin Meredith S. , Thorner Paul S.
Published: September 2011

Background

Neuroblastoma is characterized by heterogeneity of histology, biology, and clinical behavior. Most epidemiology studies are based on Western and Japanese populations; there are very few studies on neuroblastoma from Southeast Asia.

Procedure

Cases of Thai children with neuroblastoma were retrospectively reviewed to determine if the epidemiology of the disease differs from Western populations. Sixty‐two cases were assembled from two pathology centers in Bangkok. Histologic prognostic category and MYCN copy number were determined.

Results

The median age at diagnosis was 2.9 years. Only 11% of cases presented at less than 1 year of age and 12% cases had low stage disease (1, 2, and 4S). The majority of tumors had unfavorable histology (48/62); this was at least partly due to the higher age at diagnosis for most patients. MYCN amplification was detected in 18/52 (35%) tumors, all in stage 3 or 4 tumors. We assigned patients to high, intermediate and low risk categories using the Children's Oncology Group risk stratification criteria. In contrast to Western studies, the majority of cases (50/59 or 85%) in our series had high risk disease.

Conclusions

Since there is no evidence to date that the biology of neuroblastoma varies by geographic region, the paucity of low risk cases in our study may reflect spontaneous resolution/differentiation of tumors that are not clinically detected. Moreover, a delay in diagnosis of intermediate risk cases could result in higher tumor burden at the time of diagnosis, increasing the proportion of high risk cases observed. Pediatr Blood Cancer 2012; 58: 690–694. © 2011 Wiley Periodicals, Inc.
Synthesis and antimicrobial activity of biocidal polymer–montmorillonite nanocomposites
Authors: Salahuddin Nehal , Badr Badr , Abdeen Rehab
Published: September 2011

The bioactive agents p‐hydroxymethylbenzoate, 2,4‐dihydroxymethylbenzoate and methylsalicylate were reacted with polyoxyalkylene (D230–2000)–montmorillonite (MMT) intercalated nanocomposites. D230–2000–MMT were prepared by an ion exchange process of Na‐MMT andNH3+ groups in polyoxyalkylene amine hydrochloride of three different molecular masses (D230, D400 and D2000). The results of X‐ray analysis and transmission electron microscopy show that D2000–MMT/p‐hydroxymethylbenzoate is an exfoliated nanocomposite, whereas in D230–MMT/p‐hydroxymethylbenzoate, D230–MMT/2,4‐dihydroxymethylbenzoate, D230–MMT/methylsalicylate and D400–MMT/p‐hydroxymethylbenzoate, having lower molecular mass and polymer loading, the MMT rearranges in an intercalated and flocculated structure. The amount of intercalated polymer and interaction between polymer and layered silicate were determined using thermogravimetric analysis and Infrared spectroscopy. The antimicrobial activities of the nanocomposites were qualitatively and quantitatively assessed by agar diffusion tests and minimal inhibitory concentration values against a Gram‐negative bacterium (Escherichia coli NCIM 2065), a Gram‐positive bacterium (Bacillus subtilis ATCC) and fungi (Candida albicans SC5314 and Cryptococcus neoformans). The D2000–MMT/p‐hydroxymethylbenzoate nanocomposite strongly inhibits the growth of all the micro‐organisms tested. The diameter of the inhibition zone varies according to the type of micro‐organism tested. The effect of nanocomposite concentration on morphology, respiration and release of calcium, potassium and sodium ions of the test micro‐organisms was examined. Copyright © 2011 Society of Chemical Industry
Prognostic impact of marital status on survival of women with epithelial ovarian cancer
Authors: Mahdi Haider , Kumar Sanjeev , Munkarah Adnan R. , Abdalamir Moshrik , Doherty Mark , Swensen Ron
Published: September 2011

Objectives

The objective of this study is to examine the impact of marital status on survival of patients with epithelial ovarian cancer (EOC).

Methods

Patients with a diagnosis of EOC were identified from the Surveillance, Epidemiology, and End Results Program for the period 1988–2006 and divided into married and unmarried groups. Statistical analysis using Student's t‐test, Kaplan–Meier, and Cox regression proportional hazards was performed.

Results

In 49,777 patients with EOC, 51.2% were married and 48.8% were unmarried. White women were likely to be married compared with African Americans (52.0% vs 32.4%, p < 0.05). Younger age (63.9% vs 43.4%, p < 0.001) and early stage disease (37.5% vs 33.8%, p < 0.001) were more prominent in married patients compared with unmarried patients. Staging lymphadenectomy was performed more frequently in married than unmarried patients (39.9% vs 29.8%, p < 0.001).

Overall 5‐year survival was 45.0% for married patients and 33.1% for unmarried patients, p < 0.001. Married patients had a better survival compared with unmarried patients within each racial subgroup: 44.5% vs 33.3% for White women (p < 0.001), 36.9% vs 24.9% for African Americans (p < 0.001), and 53.7% vs 42.7% for others (p < 0.001), respectively. In a model that controlled for age, race, histology, stage, grade, and surgical treatment, married patients had a significantly improved survival compared with unmarried patients (HR 0.8, 95% CI 0.78–0.83, p < 0.001).

Conclusions

In this epidemiologic study, the social institution of marriage is associated with improved survival in women with ovarian cancer. Copyright © 2011 John Wiley & Sons, Ltd.
Simple Pathway to Predict the Power of High Energy Materials
Authors: Keshavarz Mohammad H. , Ghorbanifaraz Mohammad , Rahimi Hadi , Rahmani Mehdi
Published: September 2011

A new method has been introduced to predict the power of important classes of energetic compounds including nitroaromatics, acyclic and cyclic nitramines, nitrate esters and nitroaliphatics. In this method, the predicted specific impulse and the corrected heat of detonation on the basis of H2O‐CO2 arbitrary decomposition, have been used to calculate the power of an explosive with the molecular formula CaHbNcOd as determined by the Trauzl test. The predicted results show good agreement with respect to the measured values for both pure and mixture of explosives. The calculated volume expansions of pure energetic compounds have a root mean square (rms) deviation of 33 cm3 from 73 measured values (corresponding to 58 molecules). For 9 explosive mixtures, the predicted volume expansions have an rms deviation of 39 cm3 from the experimental results.
Mutational analysis of m‐values as a strategy to identify cold‐resistant substructures of the protein ensemble
Authors: Campbell James C. , Whitten Steven T.
Published: September 2011

Characterizing the native ensemble of protein is an important yet difficult objective of structural biology. The structural dynamics of protein macromolecules play key roles in biological function, but the short lifetimes and low population of near‐native states of the protein ensemble limit their ability to be studied directly. In part to address such issues, it was shown recently that the cooperative substructures that populate a protein ensemble could be ascertained by NMR methods performed at very cold temperatures. What is presented here is an argument that these same substructures can also be determined by denaturant‐induced unfolding studies performed on protein at room temperature. Data supporting this argument are given for Staphylococcal nuclease, chymotrypsin inhibitor 2, and ubiquitin. The observation of an agreement between the thermodynamics of the protein ensemble simulated under very cold temperatures to the apparent sensitivity of the ensemble to chemical denaturants at room temperature also suggests that the overall structural–thermodynamic character of an ensemble is surprisingly robust and preserved even in the presence of strong denaturing conditions. Proteins 2012; © 2011 Wiley Periodicals, Inc.
MUFOLD‐WQA: A new selective consensus method for quality assessment in protein structure prediction
Authors: Wang Qingguo , Vantasin Kittinun , Xu Dong , Shang Yi
Published: September 2011

Assessing the quality of predicted models is essential in protein tertiary structure prediction. In the past critical assessment of techniques for protein structure prediction (CASP) experiments, consensus quality assessment (QA) methods have shown to be very effective, outperforming single‐model methods and other competing approaches by a large margin. In the consensus QA approach, the quality score of a model is typically estimated based on pair‐wise structure similarity of it to a set of reference models. In CASP8, the differences among the top QA servers were mostly in the selection of the reference models. In this article, we present a new consensus method “SelCon” based on two key ideas: (1) to adaptively select appropriate reference models based on the attributes of the whole set of predicted models and (2) to weigh different reference models differently, and in particular not to use models that are too similar or too different from the candidate model as its references. We have developed several reference selection functions in SelCon and obtained improved QA results over existing QA methods in experiments using CASP7 and CASP8 data. In the recently completed CASP9 in 2010, the new method was implemented in our MUFOLD‐WQA server. Both the official CASP9 assessment and our in‐house evaluation showed that MUFOLD‐WQA performed very well and achieved top performances in both the global structure QA and top‐model selection category in CASP9. Proteins 2011; © 2011 Wiley‐Liss, Inc.
hCINAP is an atypical mammalian nuclear adenylate kinase with an ATPase motif: Structural and functional studies
Authors: Drakou Christina E. , Malekkou Anna , Hayes Joseph M. , Lederer Carsten W. , Leonidas Demetres D. , Oikonomakos Nikos G. , Lamond Angus I. , Santama Niovi , Zographos Spyros E.
Published: September 2011

Human coilin interacting nuclear ATPase protein (hCINAP) directly interacts with coilin, a marker protein of Cajal Bodies (CBs), nuclear organelles involved in the maturation of small nuclear ribonucleoproteins UsnRNPs and snoRNPs. hCINAP has previously been designated as an adenylate kinase (AK6), but is very atypical as it exhibits unusually broad substrate specificity, structural features characteristic of ATPase/GTPase proteins (Walker motifs A and B) and also intrinsic ATPase activity. Despite its intriguing structure, unique properties and cellular localization, the enzymatic mechanism and biological function of hCINAP have remained poorly characterized. Here, we offer the first high‐resolution structure of hCINAP in complex with the substrate ADP (and dADP), the structure of hCINAP with a sulfate ion bound at the AMP binding site, and the structure of the ternary complex hCINAP‐Mg2+ADP‐Pi. Induced fit docking calculations are used to predict the structure of the hCINAP‐Mg2+ATP‐AMP ternary complex. Structural analysis suggested a functional role for His79 in the Walker B motif. Kinetic analysis of mutant hCINAP‐H79G indicates that His79 affects both AK and ATPase catalytic efficiency and induces homodimer formation. Finally, we show that in vivo expression of hCINAP‐H79G in human cells is toxic and drastically deregulates the number and appearance of CBs in the cell nucleus. Our findings suggest that hCINAP may not simply regulate nucleotide homeostasis, but may have broader functionality, including control of CB assembly and disassembly in the nucleus of human cells. Proteins 2012;. © 2011 Wiley Periodicals, Inc.
The role of atomic level steric effects and attractive forces in protein folding
Authors: Lammert Heiko , Wolynes Peter G. , Onuchic José N.
Published: September 2011

Protein folding into tertiary structures is controlled by an interplay of attractive contact interactions and steric effects. We investigate the balance between these contributions using structure‐based models using an all‐atom representation of the structure combined with a coarse‐grained contact potential. Tertiary contact interactions between atoms are collected into a single broad attractive well between the Cβ atoms between each residue pair in a native contact. Through the width of these contact potentials we control their tolerance for deviations from the ideal structure and the spatial range of attractive interactions. In the compact native state dominant packing constraints limit the effects of a coarse‐grained contact potential. During folding, however, the broad attractive potentials allow an early collapse that starts before the native local structure is completely adopted. As a consequence the folding transition is broadened and the free energy barrier is decreased. Eventually two‐state folding behavior is lost completely for systems with very broad attractive potentials. The stabilization of native‐like residue interactions in non‐perfect geometries early in the folding process frequently leads to structural traps. Global mirror images are a notable example. These traps are penalized by the details of the repulsive interactions only after further collapse. Successful folding to the native state requires simultaneous guidance from both attractive and repulsive interactions. Proteins 2012. © 2011 Wiley Periodicals, Inc.
CCPS process safety beacon: A tool to promote process safety awareness for front line plant workers
Authors: Hendershot Dennis C. , Herber John , King George M.
Published: September 2011

The CCPS Process Safety Beacon is a valuable resource for promoting process safety awareness for front line plant workers. The Beacon is available free of charge and can be shared with colleagues. The purpose, intended audience, and suggestions for use are discussed. © 2011 American Institute of Chemical Engineers Process Saf Prog, 2011
Scanning tunneling microscopy and spectroscopy of graphene on insulating substrates
Authors: Morgenstern Markus
Published: September 2011

Graphene is a truly two‐dimensional (2D) material with exceptional electronic, mechanical, and optical properties. As such, it consists of surface only and can be probed by the well‐developed surface science techniques such as, e.g., scanning tunneling microscopy (STM). This method bridges the gap between the surface science community and the electronic device community and might lead to novel combined approaches. Here, I review some of the STM and scanning tunneling spectroscopy (STS) experiments on monolayer graphene samples. I will concentrate on graphene samples deposited on insulating substrates, since these are related to graphene device concepts. In particular, I will discuss the morphology of graphene on SiO2 and other emerging substrates, some nanomechanical manipulation experiments using STM, and spectroscopic results. The latter can map the disorder potentials as well as the interaction of the electrons with the disorder, which is most pronounced in the quantum Hall regime.

magnified image

Three‐dimensional representation of a STM image of graphene; the atomic resolution is displayed as color code, while the rippling is shown in three dimensions (courtesy of M. Pratzer, RWTH Aachen).
Crop‐based systems for sustainable risk‐based land management for economically marginal damaged land
Authors: Bardos R. Paul , Bone Brian , Andersson‐Sköld Yvonne , Suer Pascal , Track Thomas , Wagelmans Marlea
Published: September 2011

The increasing need for biomass for energy and feedstocks, along with the need to divert organic methane generating wastes from landfills, may provide the economic leverage necessary to return this type of marginal land to functional and economic use and is strongly supported by policy at the European Union (EU) level. The use of land to produce biomass for energy production or feedstocks for manufacturing processes (such as plastics and biofuels) has, however, become increasingly contentious, with a number of environmental, economic, and social concerns raised. The REJUVENATE project has developed a decision support framework to help land managers and other decision makers identify potential concerns related to sustainability and what types of biomass reuse for marginal land might be possible, given their particular circumstances. The decision‐making framework takes a holistic approach to decision making rather than viewing biomass production simply as an adjunct of a planned phytoremediation project. The framework is serviceable in Germany, Sweden, and the United Kingdom. These countries have substantive differences in their land and biomass reuse circumstances. However, all can make use of the set of common principles of crop, site, value, and project risk management set out by REJUVENATE. This implies that the framework should have wider applicability across the EU. This article introduces the decision support framework. © 2011 Wiley Periodicals, Inc.
Car–Parrinello molecular dynamics
Authors: Hutter Jürg
Published: September 2011

The Car–Parrinello (CP) method made molecular dynamics simulation with on‐the‐fly computation of interaction potentials from electronic structure theory computationally feasible. The method reformulates ab initio molecular dynamics (AIMD) as a two‐component classical dynamical system. This approach proved to be valuable far beyond the original CP molecular dynamics method. The modern formulation of Born–Oppenheimer (BO) dynamics is based on the same basic principles and can be derived from the same Lagrange function as the CP method. These time‐reversible BO molecular dynamics methods allow higher accuracy and efficiency while providing similar longtime stability as the CP method. AIMD is used in many fields of computational physics and chemistry. Its applications are instrumental in fields as divers as enzymatic catalysis and the study of the interior of planets. With its versatility and predictive power, AIMD has become a major approach in atomistic simulations. © 2011 John Wiley & Sons, Ltd.

This article is categorized under:

Electronic Structure Theory > Density Functional Theory
Social Cognition in Bulimia Nervosa: A Systematic Review
Authors: DeJong H. , Van den Eynde F. , Broadbent H. , Kenyon M.D. , Lavender A. , Startup H. , Schmidt U.
Published: September 2011

Objective

Clinical accounts and previous evidence suggest that socio-emotional impairments may be present in people with bulimia nervosa (BN). The aim of this paper was to systematically review studies of social cognition, and to evaluate whether social cognitive deficits exist in BN.

Method

Keywords were identified using an existing model of social cognition (Green et al., 2007) [16], and used to search for relevant papers in three online databases. Records were then screened according to a priori inclusion/exclusion criteria.

Results

Five papers reporting seven social cognition tasks were identified as pertinent to the review. All involved either theory of mind ability or emotional processing skills. Participants with BN had impaired performance on the Levels of Emotional Awareness Scale and showed greater attentional bias than controls on an emotional Stroop task. There were no overall group differences for any other tasks, although there were small differences for some specific test items.

Conclusions

Basic social cognition does not appear to be impaired in people with BN. Future research should make use of more complex, ecologically valid measures, and consider the relationship between task performance and everyday social functioning.
Degradation of pectin in the caecum contributes to bioavailability of iron in rats
Authors: Miyada Tomihiro , Nakajima Akira , Ebihara Kiyoshi
Published: September 2011

The present study was designed to investigate the effect of pectin on Fe bioavailability in ileorectomised rats or caecectomised rats. In Expt 1, rats were divided into the following two groups: ileorectomised rats fed a fibre-free diet (FF diet) and ileorectomised rats fed a FF diet supplemented with 5 % (w/w) pectin (pectin diet). Apparent Fe absorption in ileorectomised rats fed the pectin diet was significantly lower compared with ileorectomised rats fed the FF diet. In Expt 2, caecectomised rats and sham-operated rats were given one of the following diets for 3 weeks: diet containing ferrous iron (FeII diet), diet containing pectin at 50 g/kg diet (pectin diet) and diet containing a mixture of FeII and product prepared by the enzymatic degradation of pectin (FeII–OGA diet), which were presumed to be oligomers of galacturonic acid. The Fe content of these diets was 7·6, 8·1 and 7·7 mg/kg diet, respectively. The bioavailability of Fe in rats fed the FeII diet was not affected by caecectomy. In contrast, in rats fed the pectin diet, where Fe bound to pectin was the only Fe source, Hb gain and Hb regeneration efficiency were significantly decreased by caecectomy. The bioavailability of Fe from the FeII–OGA complex was not affected by caecectomy. These results suggest that Fe in pectin might be released by microbial degradation and subsequently made available for absorption in the large intestine, although pectin might decrease Fe absorption in the small intestine.
Prediction of fat-free mass and percentage of body fat in neonates using bioelectrical impedance analysis and anthropometric measures: validation against the PEA POD
Authors: Lingwood Barbara E. , Storm van Leeuwen Anne-Martine , Carberry Angela E. , Fitzgerald Erin C. , Callaway Leonie K. , Colditz Paul B. , Ward Leigh C.
Published: September 2011

Accurate assessment of neonatal body composition is essential to studies investigating neonatal nutrition or developmental origins of obesity. Bioelectrical impedance analysis or bioimpedance analysis is inexpensive, non-invasive and portable, and is widely used in adults for the assessment of body composition. There are currently no prediction algorithms using bioimpedance analysis in neonates that have been directly validated against measurements of fat-free mass (FFM). The aim of the study was to evaluate the use of bioimpedance analysis for the estimation of FFM and percentage of body fat over the first 4 months of life in healthy infants born at term, and to compare these with estimations based on anthropometric measurements (weight and length) and with skinfolds. The present study was an observational study in seventy-seven infants. Body fat content of infants was assessed at birth, 6 weeks, 3 and 4·5 months of age by air displacement plethysmography, using the PEA POD body composition system. Bioimpedance analysis was performed at the same time and the data were used to develop and test prediction equations for FFM. The combination of weight+sex+length predicted FFM, with a bias of < 100 g and limits of agreement of 6–13 %. Before 3 months of age, bioimpedance analysis did not improve the prediction of FFM or body fat. At 3 and 4·5 months, the inclusion of impedance in prediction algorithms resulted in small improvements in prediction of FFM, reducing the bias to < 50 g and limits of agreement to < 9 %. Skinfold measurements performed poorly at all ages.
Intimate Relationships as Routes into and out of Homelessness: Insights from a Canadian City
Authors: JONES MARION E. , SHIER MICHEAL L. , GRAHAM JOHN R.
Published: September 2011

The literature on homelessness tends to focus on risk factors in people's social and personal lives that contribute to their situation of being without a permanent home. Alternatively, the following describes innate factors of intimate relationships that contribute to a situation of homelessness for men and women. We conducted interviews with 61 people experiencing homelessness in Calgary, Alberta, Canada. We were particularly interested in documenting with greater specificity their perceptions of their individual pathways to and from homelessness. Three themes emerged from the data describing the intersection between respondents’ intimate relationships and their situation of homelessness: (1) relationship breakdown; (2) the role and impact of having intimate partners during a period of homelessness; and (3) the nature of the intimate relationship and its impact on housing. The data suggest that aspects of intimate relationships should be considered by social service agencies when addressing a person's situation of homelessness.
The Employment of Migrant Workers in Long-Term Care: Dynamics of Choice and Control
Authors: SHUTES ISABEL
Published: September 2011

The employment of migrant workers in long-term care is increasingly evident across western welfare states. This article examines the ways in which immigration controls shape the exercising of choice and control by migrant care workers over their labour. It draws on the findings of in-depth interviews with migrant care workers employed by residential and home care providers and by older people and their families in the UK. It is argued that the differential rights accorded to migrants on the basis of citizenship and immigration status shape, first, entry into particular types of care work, second, powers of ‘exit’ within work, and, third, ‘voice’ regarding the conditions under which care labour is provided.
Redefining the motto in the fifteenth-century sine nomine Mass
Authors: Luko Alexis
Published: September 2011

During the early years of the cyclic sine nomine Mass, before the invention of the cantus firmus Mass, the motto or head motive served as the principal means of unification. The motto has typically been characterised as a relatively uncomplicated single-voice or multi-voice unifying motive presented in the first few measures of each movement of a Mass Ordinary. This article challenges and expands common perceptions of the motto and proposes new vocabulary to aid in identifying mottos and associated repetition and variation techniques. Musical examples from the sine nomine Mass repertory dating between c.1420 and c.1466 (including the anonymous Missa Fa-ut and works by John Benet, Johannes Reson, Johannes Lymburgia, Barbingant and Jo. Bassere) reveal commonalities in motto construction and variation. These works employ multiple mottos, which, besides acting as initial gestures at the openings of movements, also serve to punctuate most subsections and are even found articulating certain words and phrases incorporated within the general contrapuntal fabric. By means of complex procedures of repetition and variation, composers applied a richer and more multifaceted approach to motto construction than previously recognised – a finding that has important ramifications for a deeper understanding of compositional approaches to repetition in cyclic Mass Ordinary settings of the early Renaissance period.
The Subsidiarity Mechanism as a Tool for Inter-level Dialogue in Belgium: On ‘Regional Blindness’ and Cooperative Flaws
Authors: Popelier Patricia , Vandenbruwaene Werner
Published: September 2011

Subsidiarity in the Treaty on the European Union and the Protocol on the application of the principles of subsidiarity and proportionality – Multi-level governance in federal and regional states – Belgian federalism – Necessity of dialogue – Difficulty of applying subsidiarity principle in a federal system based on exclusivity
Would I Bet on Beating You?
Authors: Pahl Sabine
Published: September 2011

Two studies investigated egocentrism in competitive situations. Specifically, the aim was to test novel subtle debiasing techniques for the shared-circumstance effect whereby people bet more money on winning in easy than difficult knowledge quizzes. In Study 1, participants took part in a quiz competition with a friend. Being asked to complete 10 sentence stems about the opponent eliminated the shared-circumstance effect, compared to completing 10 sentences about the self. In Study 2, circling third-person pronouns in an unrelated task eliminated the shared-circumstance effect compared to circling first-person pronouns. The research is the first to show that subtly directing attention to the opponent or to a generic third person can eliminate egocentrism effects.
Efficient random walk particle tracking algorithm for advective‐dispersive transport in media with discontinuous dispersion coefficients and water contents
Authors: Bechtold M. , Vanderborght J. , Ippisch O. , Vereecken H.
Published: September 2011

Random walk particle tracking (RWPT) is a well established and efficient alternative to grid‐based Eulerian approaches when simulating the advection‐dispersion transport problem in highly heterogeneous porous media. However, RWPT methods suffer from a lack of accuracy when the dispersion tensor or the water content is spatially discontinuous. We present improvements to the concept of a partially reflecting barrier used to account for these discontinuities: (1) the nonlinear time splitting with that corrects for the systematic overestimation of the second dispersion displacement across an element interface when linear time splitting is used; (2) the one‐sided reflection coefficient that correctly represents the effect of discontinuous dispersion coefficients and water content but eliminates redundant reflections of the two‐sided reflection coefficient and limits the error for discrete ; and (3) the transformation of the dispersive displacement across the element interface for complex multidimensional transport problems. The proposed improvements are verified numerically by comparison with an analytical solution and a reference RWPT method. The results indicate an increased efficiency and accuracy of the new RWPT algorithm. Because the new algorithm efficiently simulates both advection‐ and dispersion‐dominated transport conditions, it enhances the applicability of RWPT to scenarios in which both conditions occur, as, for example, in the highly transient unsaturated zone. The algorithm is easily implemented and it is shown that the computational benefit increases with increasing variability of the hydraulic parameter field.
Privacy and Internet-Based Telepractice
Authors: Cohn Ellen R. , Watzlaf Valerie J. M.
Published: September 2011

Speech-language pathologists and audiologists have historically been attuned to protecting the privacy of their clients. The recent proliferation of Internet-based communication for telepractice has resulted in new and constantly evolving threats to client privacy. This article provides an overview of key legal protections to privacy. With a focus on Voice over Internet Protocol (VoIP; e.g., Skype), the authors present an approach to risk assessment that includes a HIPPA Compliance Checklist (Watzlaf, Moeini, & Firouzan, 2010) and a team approach to oversight. Upholding Internet-based privacy within the current environment is an ongoing and challenging responsibility.
Hydrogen donors and Ti3+ ions in reduced TiO2 crystals
Authors: Brant A. T. , Yang Shan , Giles N. C. , Halliburton L. E.
Published: September 2011

Electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) are used to identify and characterize the neutral hydrogen donor in TiO2 crystals having the rutile structure. These spectra are best observed near 5 K. The neutral donors are present without photoexcitation in crystals that have been slightly reduced at high temperature in a nitrogen atmosphere. The same defects can be photoinduced at low temperature in oxidized crystals. The neutral hydrogen donor in this lattice consists of a substitutional Ti3+ ion adjacent to a substitutional OH– molecular ion. The axis of the OH– molecule lies in the basal plane with the hydrogen ion extending out from the oxygen in a direction perpendicular to the Ti-O bonds. Spin-Hamiltonian parameters are obtained from the angular dependence of the EPR and ENDOR spectra (principal values are 1.9732, 1.9765, and 1.9405 for the g matrix and –0.401, + 0.616, and –0.338 MHz for the 1H hyperfine matrix). The principal axis associated with the + 0.616 MHz principal value is in the basal plane 22.9° from a [110] direction and the principal axis associated with the –0.338 MHz principal value is along the [001] direction. Our results show that interstitial Ti3+ ions are not the dominant shallow donors in slightly reduced TiO2 (rutile) crystals.