bluuebunny/crossref_metadata_2025 huggingface dataset:
Addressing the religious and spiritual needs of dying patients by healthcare staff in Korea: patient perspectives in a multi‐religious Asian country
Authors: Kang Jina , Shin Dong Wook , Choi Jin Young , Park Chang Hae , Baek Young Ji , Mo Ha Na , Song Mi Ok , Park Shin Ae , Moon Do Ho , Son Ki Young
Published: January 2011

Objective: We investigated how patients' spiritual and religious needs are addressed by healthcare staff in inpatient palliative care centers in Korea, a multi‐religious country.

Methods: We performed a cross‐sectional, multicenter survey of terminal cancer patients in inpatient palliative care centers.

Results: Approximately half (50.5%) of the patients reported that their spiritual and religious needs were addressed by healthcare staff. Patients whose needs were addressed reported better quality of life (QoL), as measured using the European Organization for Research and Treatment of Cancer Quality‐of‐Life Questionnaire for Palliative Care, than patients whose needs were not addressed (p<0.05), although these groups did not differ when measured using the Comprehensive QoL Scale. Patients with a religious affiliation [adjusted odds ratio (aOR), 2.38; 95% confidence interval (CI), 0.70–8.05], those who were admitted to a religious palliative care center (aOR, 2.61; 95% CI, 0.86–7.96), and those whose religious affiliation was the same as that of the palliative care center (aOR, 2.42; 95% CI, 0.96–6.07) tended to have their spiritual and religious needs addressed, although not statistically significant.

Conclusions: Although patients whose spiritual and religious needs were addressed by healthcare staff showed significantly better QoL, such needs were not addressed in a significant proportion of patients, especially those who were not religious or were admitted to non‐religious palliative care centers. Strategies should be developed to ensure that spiritual care is provided to all patients with terminal cancer, regardless of the religious background of the patient. Copyright © 2011 John Wiley & Sons, Ltd.
Crystal structure of a phenol‐coupling P450 monooxygenase involved in teicoplanin biosynthesis
Authors: Li Zhi , Rupasinghe Sanjeewa G. , Schuler Mary A. , Nair Satish K.
Published: January 2011

The lipoglycopeptide antibiotic teicoplanin has proven efficacy against gram‐positive pathogens. Teicoplanin is distinguished from the vancomycin‐type glycopeptide antibiotics, by the presence of an additional cross‐link between the aromatic amino acids 1 and 3 that is catalyzed by the cytochrome P450 monooxygenase Orf6* (CYP165D3). As a goal towards understanding the mechanism of this phenol‐coupling reaction, we have characterized recombinant Orf6* and determined its crystal structure to 2.2‐Å resolution. Although the structure of Orf6* reveals the core fold common to other P450 monooxygenases, there are subtle differences in the disposition of secondary structure elements near the active site cavity necessary to accommodate its complex heptapeptide substrate. Specifically, the orientation of the F and G helices in Orf6* results in a more closed active site than found in the vancomycin oxidative enzymes OxyB and OxyC. In addition, Met226 in the I helix replaces the more typical Gly/Ala residue that is positioned above the heme porphyrin ring, where it forms a hydrogen bond with a heme iron‐bound water molecule. Sequence comparisons with other phenol‐coupling P450 monooxygenases suggest that Met226 plays a role in determining the substrate regiospecificity of Orf6*. These features provide further insights into the mechanism of the cross‐linking mechanisms that occur during glycopeptide antibiotics biosynthesis. Proteins 2011; © 2011 Wiley‐Liss, Inc.
Experimental study on the effect of alternating‐current amplitude on GMI output stability of Co‐based amorphous wires
Authors: Sun Jian‐Fei , Liu Jing‐Shun , Xing Da‐Wei , Xue Xiang
Published: January 2011

The effect of alternating‐current amplitude (ACA) on the giant magnetoimpedance (GMI) output stability of Co‐based amorphous wires is studied for highly sensitive sensor applications using a precision impedance analyzer placed in a magnetically shielded space. Experimental results indicated that the “spike” phenomenon is related to the inhomogeneous distribution of local critical magnetic fields at a lower ACA, and the GMI output stability of wires can be significantly enhanced by increasing the ACA applied by more than 15 mA. The dependencies of the maximum GMI ratio [ΔZ/Z0]max and magnetic field sensitivity ξmax on the frequency at IAC = 15 mA have been observed: [ΔZ/Z0]max has a maximum value of 117.32% at 15 MHz, and the corresponding GMI peak position Hp tends to be the saturation of 1 Oe until 12 MHz, and ξmax has the maximum of 248.34%/Oe at 12 MHz. An applied ACA of 15 mA and a working frequency of 12 MHz are therefore recommended for the circuit design of a high‐resolution magnetic‐field sensor.
Piezoelectric actuated MEMS for use in microwave switching and filtering applications
Authors: Dehoff Carsten , Hennings Alexander , Kügeler Carsten , Schneller Theodor , Böttger Ulrich
Published: January 2011

The paper reviews the developments made for designing and fabricating a piezoelectric driven actuator and its integration into coplanar wave guide (CPW) microwave structures. In the first part of this work the electromechanical properties of different lead–zirconate–titanate (PZT) thin films are investigated. A modified precursor route for chemical solution deposition (CSD) is introduced to minimize the thermal budget of the PZT by maintaining its superior piezoelectric properties. The second part deals with the fabrication of a piezoelectric driven actuator for use in RF switching applications. Advantages of bulk and surface micromachined devices are compared and a suitable actuator design is proposed. Based on these results, a piezoelectrically actuated shunt switch for use in CPW devices is developed and optimized, and the concept is confirmed by measurements. Finally, novel reconfigurable CPW band‐pass filters are presented, which demonstrate the usefulness of the developed shunt switches in microwave applications.

magnified image

Microwave switchDistribution of surface current density (background), image of copper contact (top) and micro switch schematic (bottom).
Feature extraction and classification models for high‐dimensional profile data
Authors: Shinde Amit , Church George , Janakiram Mani , Runger George
Published: January 2011

As manufacturing transitions to real‐time sensing, it becomes more important to handle multiple, high‐dimensional (non‐stationary) time series that generate thousands of measurements for each batch. Predictive models are often challenged by such high‐dimensional data and it is important to reduce the dimensionality for better performance. With thousands of measurements, even wavelet coefficients do not reduce the dimensionality sufficiently. We propose a two‐stage method that uses energy statistics from a discrete wavelet transform to identify process variables and appropriate resolutions of wavelet coefficients in an initial (screening) model. Variable importance scores from a modern random forest classifier are exploited in this stage. Coefficients that correspond to the identified variables and resolutions are then selected for a second‐stage predictive model. The approach is shown to provide good performance, along with interpretable results, in an example where multiple time series are used to indicate the need for preventive maintenance. In general, the two‐stage approach can handle high dimensionality and still provide interpretable features linked to the relevant process variables and wavelet resolutions that can be used for further analysis. Copyright © 2011 John Wiley & Sons, Ltd.
EFFECTS OF FLOW RELEASES ON MACROINVERTEBRATE ASSEMBLAGES IN THE INDIAN AND HUDSON RIVERS IN THE ADIRONDACK MOUNTAINS OF NORTHERN NEW YORK
Authors: Baldigo B. P. , Smith A. J.
Published: January 2011

The effects of flow releases (daily during spring and four times weekly during summer) from a small impoundment on macroinvertebrate assemblages in the lower Indian River and upper Hudson River of northern New York were assessed during the summers of 2005 and 2006. Community indices, feeding guilds, dominant species and Bray–Curtis similarities at three sites on the Indian River, below a regulated impoundment, were compared with those at four control sites on the Cedar River, below a run‐of‐the‐river impoundment of comparable size. The same indices at four less‐likely affected sites on the Hudson River, below the mouth of the Indian River, were compared with those at an upstream control site on the Hudson River. Results show that the function and apparent health of macroinvertebrate communities were generally unaffected by atypical flow regimes and/or altered water quality at study reaches downstream from both dams in the Indian, Cedar and Hudson Rivers. The lentic nature of releases from both impoundments, however, produced significant changes in the structure of assemblages at Indian and Cedar River sites immediately downstream from both dams, moderate effects at two Indian River sites 2.4 and 4.0 km downstream from its dam, little or no effect at three Cedar River sites 7.2–34.2 km downstream from its dam, and no effect at any Hudson River site. Bray–Curtis similarities indicate that assemblages did not differ significantly among sites within similar impact categories. The paucity of scrapers at all Indian River sites, and the predominance of filter‐feeding Simulium gouldingi and Pisidium compressum immediately below Abanakee dam, show that only minor differences in dominant species and trophic structure of macroinvertebrate communities occurred at affected sites in the Indian River compared to the Cedar River. Thus, flow releases had only a small, localized effect on macroinvertebrate communities in the Indian River. Copyright © 2011 John Wiley & Sons, Ltd.
Well Shaped Mn3O4 Nano‐octahedra with Anomalous Magnetic Behavior and Enhanced Photodecomposition Properties
Authors: Li Yu , Tan Haiyan , Yang Xiao‐Yu , Goris Bart , Verbeeck Jo , Bals Sara , Colson Pierre , Cloots Rudi , Van Tendeloo Gustaaf , Su Bao‐Lian
Published: January 2011

Very uniform and well shaped Mn3O4 nano‐octahedra are synthesized using a simple hydrothermal method under the help of polyethylene glycol (PEG200) as a reductant and shape‐directing agent. The nano‐octahedra formation mechanism is monitored. The shape and crystal orientation of the nanoparticles is reconstructed by scanning electron microscopy and electron tomography, which reveals that the nano‐octahedra only selectively expose {101} facets at the external surfaces. The magnetic testing demonstrates that the Mn3O4 nano‐octahedra exhibit anomalous magnetic properties: the Mn3O4 nano‐octahedra around 150 nm show a similar Curie temperature and blocking temperature to Mn3O4 nanoparticles with 10 nm size because of the vertical axis of [001] plane and the exposed {101} facets. With these Mn3O4 nano‐octahedra as a catalyst, the photodecomposition of rhodamine B is evaluated and it is found that the photodecomposition activity of Mn3O4 nano‐octahedra is much superior to that of commercial Mn3O4 powders. The anomalous magnetic properties and high superior photodecomposition activity of well shaped Mn3O4 nano‐octahedra should be related to the special shape of the nanoparticles and the abundantly exposed {101} facets at the external surfaces. Therefore, the shape preference can largely broaden the application of the Mn3O4 nano‐octahedra.
Viscoelastic properties of highly concentrated maize starch solutions in DMSO
Authors: Ptaszek Pawel , Lukasiewicz Marcin , Ptaszek Anna , Grzesik Miroslaw , Skrzypek Jerzy , Kulawska Maria
Published: January 2011

Rheological measurements of highly concentrated dimethylsulfoxide (DMSO) starch solutions were performed. For all experiments commercial maize starch with different AM content was used. The research covered a wide range of polymer concentrations depending on linear fraction contribution and allowed to obtain a starch content up to 40% w/w. The analysis covered the time – concentration superposition method and fitting the continuous Maxwell model to the experimental data using Tikhonov regularization method. The results allowed statements about the viscoelastic behavior of non‐aqueous starch solutions, depending on their molecular structure. If the linear AM is the predominant component of the starch, the system behaves more elastic compared to those composed of branched AP. The effect of variation in molecular constitution is stronger than the effect of concentration of the dispersion. Additionally, the molecular masses of both fractions seems not to be the crucial factor for rheological properties as well as biopolymer solubility in DMSO. Relaxation spectra obtained from Maxwell model show the drift of the main peak to shorter relaxation times when the concentration of biopolymer is rising. The phenomenon testifies about the influence of starch concentration on elastic response of the system.
Structural and some nutritional characteristics of Velvet bean (Mucuna pruriens) and Lima bean (Phaseolus lunatus) starches
Authors: Ancona David Betancur , Campos Maira Rubi Segura , Guerrero Luis A. Chel , Ortíz Gloria Dávila
Published: January 2011

Velvet bean (Mucuna pruriens) and lima bean (Phaseolus lunatus) starches were isolated from seeds and their structural characteristics evaluated using XRD, size‐exclusion chromatography and light scattering analyzes. Total starch, available starch, RS and in vitro digestibility were also determined. Structural and nutritional characteristics of Velvet bean and Lima bean starches were compared to those of commercial corn starch. The legumes starches presented a C‐type XRD pattern and crystallite sizes of 43.1 Å for velvet bean and 48.3 Å for lima bean. Lima bean starch average molar mass (4.9 × 106 g/mol) was slightly higher than the velvet bean starch (3.04 × 106 g/mol). Size‐exclusion chromatography indicated structural similarity between the lima bean and corn starches which differed from that of the velvet bean starch. Hydrodynamic radius (RH) for the velvet bean and lima bean starches was 45.5 and 55 nm, respectively, and their radius of gyration (RG) was 67.7 and 82.5 nm, respectively. Total starch content in all three starches was greater than 98%. Their complex crystalline structure provided the legume starches lower in vitro digestibility values than the corn starch. RS content in both the velvet bean starch (7.72%) and lima bean starch (5.66%) was higher than in the corn starch, essentially qualifying these polysaccharides as natural dietary fiber sources, with the associated physiologic advantages.
Helping men make informed decisions about treatment for LUTS caused by BPH
Authors: Archer Mary D. , Finn Johanna
Published: January 2011

Informed decision making has a valuable role in helping patients to understand the medical options for their condition and choose a preferred course of action. The authors describe the development of a decision aid for lower urinary tract symptoms (LUTS) caused by benign prostatic hyperplasia (BPH). Copyright © 2011 Wiley Interface Ltd
Testosterone replacement therapy after prostate cancer
Authors: Coward Robert M. , Carson Culley C.
Published: January 2011

Recent evidence suggests that testosterone replacement therapy after prostate cancer treatment may be safer than previously thought. The authors review the basis for the common dilemma as to how to approach the treatment of testosterone deficiency after successful treatment for prostate cancer, and explain how the paradigm is shifting as our knowledge of androgen physiology grows. Copyright © 2011 Wiley Interface Ltd
Diabetes UK
Authors: MacDonald Ally
Published: January 2011

Diabetes UK is the largest organisation in the UK working for people with diabetes, funding research, campaigning and helping people live with the condition. Copyright © 2011 Wiley Interface Ltd
Chemoinformatics: a history
Authors: Willett Peter
Published: January 2011

This paper gives a brief history of the development of chemoinformatics since the first studies in the late 1950s and early 1960s of methods for searching databases of chemical molecules and for predicting their biological and chemical properties. Topics, and associated key papers, that are discussed include: structure, substructure, and similarity searching; the processing of generic chemical structures and of chemical reactions; chemical expert systems; the identification of qualitative and quantitative structure–activity relationships in both two and three dimensions; pharmacophore analysis; ligand–protein docking; molecular diversity analysis; and drug‐likeness studies. Brief mention is also made of other important areas such as computer‐assisted synthesis design and computer‐assisted structure elucidation. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 46‐56 DOI: 10.1002/wcms.1

This article is categorized under:

Computer and Information Science > Chemoinformatics
Algorithm improvements for molecular dynamics simulations
Authors: Larsson Per , Hess Berk , Lindahl Erik
Published: January 2011

High‐performance implementations of molecular dynamics (MD) simulations play an important role in the study of macromolecules. Recent advances in both hardware and simulation software have extended the accessible time scales significantly, but the more complex algorithms used in many codes today occasionally make it difficult to understand the program flow and data structures without at least some knowledge about the underlying ideas used to improve performance. In this review, we discuss some of the currently most important areas of algorithm improvement to accelerate MD, including floating‐point maths, techniques to accelerate nonbonded interactions, and methods to allow multiple or extended time steps. There is also a strong trend of increased parallelization on different levels, including both distributed memory domain decomposition, stream processing algorithms running, e.g., on graphics processing units hardware, and last but not least techniques to decouple simulations to enable massive parallelism on next‐generation supercomputers or distributed computing. We describe some of the impacts these algorithms are having in current performance, and also how we believe they can be combined in the future. © 2011 John Wiley & Sons, Ltd.WIREs Comput Mol Sci2011 1 93–108 DOI: 10.1002/wcms.3

This article is categorized under:

Structure and Mechanism > Molecular Structures

Computer and Information Science > Computer Algorithms and Programming

Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods
Going with the flow: WIREs Computational Molecular Science
Authors: Schreiner Peter R.
Published: January 2011

This article is categorized under:

Structure and Mechanism > Molecular Structures
Darstellung und Schwingungsspektren von Cs[(C2H5)2 BeN3], C2H5BeN3 · Be(C2H5)2 und C2H5BeCl
Authors: Atam N. , Dehnicke K.
Published: January 2011

Inhaltsübersicht. Die Addition von Diäthylberyllium an Cäsiumazid führt zu dem Komplex Cs[(C2H5)2 BeN3] (I). während sich Trimethylsily lazid mit Diäthylberyllium unter Ligandenaustausch zu C2H5BeN3 · Be(C2H5)2 (II) umsetzt. Für C2H5BeCl (III) wird eine verbesserte Darstellung angegeben. Aus den Schwingungsspektren wird für (I) auf eine trimere Form des komplexen Anions geschossen, während (II) und (III) Polymere bilden.

Preparation and Vibrational Spectra of Cs[(C2H5)2 BeN3], C2H5BeN3 · Be(C2H5)2 and C2H5BeCl

The addition reaction of diethylberyllium with cesium azide leads to Cs[(C2H5)2 BeN3] (I), whereas trimethylsilylazide and diethylberyllium react by ligand exchange yielding C2H5BeN3 · Be(C2H5)2 (II), An improved preparation of C2H5BeCl (III) is given. The vibrational spectra indicate for the complex anion of (I) a trimeric form. (II) and (III) are polymeric species.
Ergebnisse einer Röntgenstrukturanalyse von Silber‐Barium‐Thiostannat(IV), Ag2BaSnS4
Authors: Teske Ch R. L. , Vetter O.
Published: January 2011

Inhaltsübersicht, Die Kristallstruktur von Ag2BaSnS4 ist mit Röntgeneinkristalldaten erstmals bestimmt worden. Die aufgefüllte Tetraedergerüststruktur hat orthorhombische Symmetrie (a = 7,127; b = 8,117; c = 6.854 Å [1]). Raumgruppe: D82—I222, Nr. 23. Die kristallchemischen Eigenschaften von Ag+ und Cu+ werden im Zusammenhang mit den Ergebnissen früherer Untersuchungen an Cu2SrSnS4 [2] und Cu2BaSnS4 diskutiert.

Results of an X‐ray Investigation of Ag2BaSnS4

The crystal structure of Ag2BaSnS4 has been determined for the first time by single crystal X‐ray investigations. The stuffed tetrahedral‐seaffold structure has an orthorhombic symmetry (a = 7.127; b = 8.117; c = 6.854 Å [1]). Space group: D82—I222 No. 23. The erystalloehemical properties of Ag+ and Cu+ are discussed in respect of former results from a structure analysis of Cu2SrSnS4 [2] and Cu2BaSnS4 [1].
Spektroskopische und strukturelle Untersuchungen an hexagonalen Elpasolithen
Authors: Köhl Von P.
Published: January 2011

Inhaltsübersicht. Es werden die Ergebnisse der röntgenographischen, ligandenfeldspektro‐skopischen sowie IR‐spektroskopischen Untersuchungen des Mischkristallsystems Sr2–xBaxNi TeO6 mitgeteilt und mit denen entsprechender Untersuchungen der Mischkristalle Ba2NiTexW1–xO6 und Ba2NixMg1–xTeO6 verglichen. In diesen Systemen ist mit wachsendem x ein Übergang von der Elpasolith‐ über die hexagonale BaTiO3‐(6‐Schichten‐) zur hexagonalen Ba2NiTeO6‐(12‐Schichten‐) Struktur zu beobachten. Im Falle der Verbindungen Sr2–xBaxNiTeO6 konnten zusätzlich bei kleinen x‐Werten Übergänge von der monoklinen Struktur (Sr2NiTeO6) über eine tetragonale Variante der Elpasolithstruktur zum kubischen Gitter gefunden werden. Mittels bei 4 K und 293 K aufgenommener Ligandenfeldspektren wird die Auswirkung der strukturellen Veränderungen beim Ubergang von der geordneten Elpasolithstruktur zu den hexagonalen Varianten auf die Symmetrie und die Bindungsverhältnisse der NiO6‐Oktaeder verfolgt, während die IR‐Spektren zusätzlich die Symmetrieverände‐rungen der TeO6‐Oktaeder erkennen lassen. Schließlich konnte mit Hilfe beider spektroskopischen Methoden Aussagen über die Kationenverteilung in den hexagonalen Phasen gemacht werden.

Spectroscopic and Structural Investigations on Hexagonal Elpasolites

The results of X‐ray as well as ligand field and i.r. spectroscopic investigations of the mixed crystal series Sr2–xBaxNiTeO6 are reported and compared with those of Ba2NiTexW1–xO6 and Ba2NixMg1–xTeO6. In these compounds transitions from the elpasolite to the hexagonal BaTiO6 (6 layers) and finally to the hexagonal Ba2NiTeO6 (12 layers) structure are observed with increasing x. In addition a change from the monoclinic structure (Sr2NiTeO6 type) to a tetragonal variant of the elpasolite lattice and finally to the cubic structure is found in the mixed crystal series Sr2–xBaxNiTeO6 at low x values. The influence of these structural changes on the symmetry and the bonding within the NiO6 polyhedra is studied by the parameters taken from the 4 K and 293 K ligand field spectra. In addition the i.r. spectra give information with respect to the symmetry of the TeO6 polyhedra. Finally the cation distribution in the hexagonal phases could be deduced from the spectroscopic data.
Reactions of Acetyl Bromide with Lewis Acids. II: Quantitative Raman and PMR Spectrophotometry Study of Halide Exchange in the System TiCI4–CH3COBr
Authors: Goetz G. J. , Leeoy M. J.‐F.
Published: January 2011

Quantitative Raman and p.m.r. spectroscopies were used to study solutions of TiCl4 + R CH3COBr in carbon tetrachloride (R: 0 to 10). The constants of the equilibria:

TiBr4–xClx + CH3COBr TiBr4–x+1Clx–1 + CH3COCl

have been measured. It is shown that, with respect to a random exchange of halides. the reaction 1 is favoured and the species TiBr3Cl stabilized.

Reaktionen von Acetylbromid mit Lewis‐Säuren. H. Quantitative spektrophotometrische Studien mit Raman‐ und NMR‐Spektren des Halogenaustausches im System TiCl4–CH3COBr

Inhaltsübersicht. Lösungen von TiCl4 + R CH3COBr (R: 0–10) in Tetrachlorkohlenstoff sind mittels quantitativer Raman und 1H‐NMR Spectroscopic untersucht worden. Die Konstanten der Gleichgewichte:

TiBr4–xClx + CH3COBr TiBr4‐x+1Clx‐1 + CH3COCl

sind gemessen worden. Es wird bewiesen, daß in Vergleich mit einer statistischen Verteilung der Halogenide die Reaktion 1 begünstigt und die Verbindung TiBr3Cl stabilisiert ist.
The effects of laminarin derived fromLaminaria digitataon measurements of gut health: selected bacterial populations, intestinal fermentation, mucin gene expression and cytokine gene expression in the pig
Authors: Smith A. G. , O'Doherty J. V. , Reilly P. , Ryan M. T. , Bahar B. , Sweeney T.
Published: January 2011

The aim of the present study was to establish the optimum inclusion level of laminarin derived fromLaminaria digitataon selected microbial populations, intestinal fermentation, cytokine and mucin gene expression in the porcine ileum and colon. A total of twenty-one pigs (mean body weight 17·9 kg) were randomly assigned to one of three dietary treatments: T1 – basal (control) diet, T2 and T3 – basal diets supplemented with laminarin included at 300 and 600 parts per million (ppm), respectively. Selected intestinal bacterial populations and volatile fatty acid (VFA) concentrations were measured in the ileum and colon. Relative gene expression levels for specific cytokine and mucin genes were investigated in ileal and colonic tissue in the absence and presence of a lipopolysaccharide (LPS) challenge. There was an up-regulation ofMUC2gene expression at the 300 ppm inclusion level in the ileum. In the colon, there was a significant reduction in the enterobacteriaceae population at the 300 ppm inclusion level (P = 0·0421). Dietary supplementation of 600 ppm laminarin led to a significant increase inMUC2(P = 0·0365) andMUC4(P = 0·0401) expression in the colon, and in the total VFA concentration in the caecum (P = 0·0489). A significant increase was also recorded inIL-6(P = 0·0289) andIL-8gene expression (P = 0·0245) in LPS-challenged colonic tissue at both laminarin inclusion levels. In conclusion, dietary inclusion of 300 ppm laminarin appears to be the optimum dose in the present study due to the reduction in the enterobacteriaceae populations and enhanced IL-6 and IL-8 cytokine expression in response to anex vivoLPS challenge.
Associations between dietary patterns, physical activity (leisure-time and occupational) and television viewing in middle-aged French adults
Authors: Charreire Hélène , Kesse-Guyot Emmanuelle , Bertrais Sandrine , Simon Chantal , Chaix Basile , Weber Christiane , Touvier Mathilde , Galan Pilar , Hercberg Serge , Oppert Jean-Michel
Published: January 2011

Diet and physical activity are considered to be major components of a healthy lifestyle. However, few studies have examined in detail the relationships between specific types of physical activity, sedentary behaviour and diet in adults. The objective of the present study was to assess differential relationships between dietary patterns, leisure-time and occupational physical activities and time spent watching television (TV), as an indicator of sedentary behaviour, in middle-aged French subjects. We performed a cross-sectional analysis using data from 1359 participants in the SUpplémentation en VItamines et Minéraux AntioXydants study, who completed a detailed physical activity questionnaire and at least six 24 h dietary records. Sex-specific dietary patterns were derived using factor analysis; their relationships with leisure-time and occupational physical activities and TV viewing were assessed using ANCOVA, after adjustment for age, educational level and smoking status. Three dietary patterns were identified in each sex. After adjustment for potential confounders, leisure-time physical activity was positively associated with a ‘healthy’ food pattern in both men (Pfor trend < 0·01) and women (Pfor trend < 0·03) and negatively associated with an ‘alcohol/meat’ pattern in men (Pfor trend < 0·01). TV viewing was positively associated with a ‘convenience’ pattern in men and with a ‘alcohol-appetiser’ pattern in women. In conclusion, identification of relationships between dietary patterns, physical activity and sedentary behaviour can enable identification of different types of lifestyle and should help to target at-risk groups in nutrition prevention programmes.
Different kinds of vegetable oils in relation to individual cardiovascular risk factors among Iranian women
Authors: Esmaillzadeh Ahmad , Azadbakht Leila
Published: January 2011

Detrimental effects oftrans-fats on lipid profiles, blood pressure and plasma glucose levels have been documented by short-term clinical trials with high doses oftrans-fats, but limited observational studies have considered habitual consumption of partially hydrogenated vegetable oil (PHVO) and these outcome variables, particularly hypertension. We aimed to evaluate the association of PHVO and non-hydrogenated vegetable oils (non-HVO) intake with individual cardiovascular risk factors. In a cross-sectional study of 486 Iranian adult women, usual dietary intakes were assessed, and fasting plasma glucose (FPG), lipid profiles and blood pressure were measured. PHVO (commonly used for cooking in Iran) were considered as the PHVO category. Sunflower oil, maize oil, rapeseed oil, soyabean oil and olive oil were defined as the non-HVO category. Diabetes (FPG ≥ 1260 mg/l), dyslipidaemia (based on Adult Treatment Panel III) and hypertension (based on Joint National Committee VI) were defined. The presence of ‘at least one risk factor’ and ‘at least two risk factors’ of the three major risk factors for CVD (hypertension, dyslipidaemia and diabetes) was also evaluated. After controlling for age and other potential confounders, a high consumption of HVO was associated with a greater risk of having dyslipidaemia (OR for topv. bottom quintile 5·04; 95 % CI 2·70, 9·36), hypertension (OR for topv. bottom quintile 3·03; 95 % CI 1·55, 6·10), at least one (OR for topv. bottom quintile 8·52; 95 % CI 4·41, 16·41) and at least two risk factors (OR for topv. bottom quintile 3·60; 95 % CI 1·64, 7·74), while those in the top quintile of non-HVO consumption had lower odds for all these conditions. Further adjustment for dietary intakes had little impact on these associations. Even after additional adjustment for BMI, the positive association of HVO and the inverse association of non-HVO with the above-mentioned cardiovascular risk factors remained significant, except for the association between non-HVO and hypertension that became marginally significant. No overall significant associations were found between the consumption of HVO and non-HVO and diabetes. Higher intakes of PHVO were associated with a greater risk of individual cardiovascular risk factors, while those of non-HVO were associated with a reduced risk.
The present location of the tent that Roald Amundsen left behind at the South Pole in December 1911
Authors: Orheim Olav
Published: January 2011

Determining the present precise location of Amundsen's tent is a function of 1) the precision of Amundsen's navigation in 1911, 2) the flow of ice since then, and 3) the amount of burial by intervening snow fall. These factors are discussed and it is concluded that the best location that can be given for the tent in December 2011 is 89° 58′ 51″ S, 46° 14′ E, and lying 17 m below the present snow surface. The uncertainty in the position is 0.3 km, and is mainly related to uncertainties in the original positioning. It can be concluded with high certainty that the tent lies between 1.8 and 2.5 km from the South Pole.
Assessing the Role of Increasing Choice in English Social Care Services
Authors: STEVENS MARTIN , GLENDINNING CAROLINE , JACOBS SALLY , MORAN NICOLA , CHALLIS DAVID , MANTHORPE JILL , FERNANDEZ JOSÉ-LUIS , JONES KAREN , KNAPP MARTIN , NETTEN ANN , WILBERFORCE MARK
Published: January 2011

This article aims to explore the concept of choice in public service policy in England, illustrated through findings of the Individual Budgets (IB) evaluation. The evaluation tested the impact of IBs as a mechanism to increase choice of access to and commissioning of social care services around the individual through a randomised trial and explored the experiences and perspectives of key groups through a large set of interviews. The article presents a re-examination of these interview data, using three ‘antagonisms of choice’ proposed in the literature – choice and power relations, choice and equity, and choice and the public nature of decisions – as organising themes. The randomised trial found that IB holders perceived they had more control over their lives and appreciated the extra choice over use of services, albeit with variations by user group. However, problems of power relations, equity and the constraints implied by the public nature of decision-making were complicating and limiting factors in producing the benefits envisaged. The focus on choice in policy, especially as implemented by IBs, emphasises an individualistic approach. The findings suggest that addressing broader issues relating to power, equity and an understanding of the public nature of choice will be of value in realising more of the benefits of the policy.
From Lumpy Gravy to Civilization Phaze III: The Story of Frank Zappa's Disenchantment
Authors: BERNARD JONATHAN W.
Published: January 2011

Among the vast recorded output of Frank Zappa's remarkable career, two albums—the very early Lumpy Gravy (1968) and the posthumously released Civilization Phaze III (1994)—have special significance, not only for their great originality but also for the conceptual link between them. A close examination of these works, together with recently issued audio-archival material that provides a basis for conjecture about the genesis of Lumpy Gravy, reveals much about Zappa's unique position in the realms of popular and art music as he negotiated the boundary between them. It also shows how and to what extent Zappa embraced an avant-garde aesthetic in Lumpy Gravy, his first solo album, and how this orientation was abandoned yet also, in a way, echoed in Civilization Phaze III.
BAG3 mediates chaperone‐based aggresome‐targeting and selective autophagy of misfolded proteins
Authors: Gamerdinger Martin , Kaya A Murat , Wolfrum Uwe , Clement Albrecht M , Behl Christian
Published: January 2011

Increasing evidence indicates the existence of selective autophagy pathways, but the manner in which substrates are recognized and targeted to the autophagy system is poorly understood. One strategy is transport of a particular substrate to the aggresome, a perinuclear compartment with high autophagic activity. In this paper, we identify a new cellular pathway that uses the specificity of heat‐shock protein 70 (Hsp70) to misfolded proteins as the basis for aggresome‐targeting and autophagic degradation. This pathway is regulated by the stress‐induced co‐chaperone Bcl‐2‐associated athanogene 3 (BAG3), which interacts with the microtubule‐motor dynein and selectively directs Hsp70 substrates to the motor and thereby to the aggresome. Notably, aggresome‐targeting by BAG3 is distinct from previously described mechanisms, as it does not depend on substrate ubiquitination.
BamE structure: the assembly of β‐barrel proteins in the outer membranes of bacteria and mitochondria
Authors: Endo Toshiya , Kawano Shin , Yamano Koji
Published: January 2011

A study recently published in EMBO reports solves the solution structure of E. coli BamE, thus providing the basis for a better understanding of the mechanism of β‐barrel assembly in bacterial and mitochondrial outer membranes.
Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree–Fock
Authors: Heßelmann Andreas , Görling Andreas
Published: January 2011

A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree–Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn–Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.
Scattering of hyperthermal argon atoms from clean and D-covered Ru(0001) surfaces
Authors: Ueta Hirokazu , Gleeson Michael A. , Kleyn Aart W.
Published: January 2011

Hyperthermal Ar atoms were scattered from a Ru(0001) surface held at temperatures of 180, 400 and 600 K, and from a Ru(0001)-(1×1)D surface held at 114 and 180 K. The resultant angular intensity and energy distributions are complex. The in-plane angular distributions have narrow (FWHM ≤ 10°) near-specular peaks and additional off-specular features. The energy distributions show an oscillatory behavior as a function of outgoing angle. In comparison, scattered Ar atoms from a Ag(111) surface exhibit a broad angular intensity distribution and an energy distribution that qualitatively tracks the binary collision model. The features observed for Ru, which are most evident when scattering from the clean surface at 180 K and from the Ru(0001)-(1×1)D surface, are consistent with rainbow scattering. The measured TOF profiles cannot be adequately described with a single shifted Maxwell-Boltzmann distribution. They can be fitted by two components that exhibit complex variations as a function of outgoing angle. This suggests at least two significantly different site and/or trajectory dependent energy loss processes at the surface. The results are interpreted in terms of the stiffness of the surface and highlight the anomalous nature of the apparently simple hcp(0001) ruthenium surface.
Gaussian charge polarizable interaction potential for carbon dioxide
Authors: Persson Rasmus A. X.
Published: January 2011

A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220–448 K by up to 20%. Also the third virial coefficient is underestimated by these models. A rigid, polarizable, three-site interaction potential reproduces the experimental second and third virial coefficients to within a few percent. It is based on the modified Buckingham exp-6 potential, an anisotropic Axilrod–Teller correction, and Gaussian charge densities on the atomic sites with an inducible dipole at the center of mass. The electric quadrupole moment, polarizability, and bond distances are set to equal experiment. Density of the fluid at 200 and 800 bars pressure is reproduced to within some percent of observation over the temperature range 250–310 K. The dimer structure is in passable agreement with electronically resolved quantum-mechanical calculations in the literature, as are those of the monohydrated monomer and dimer complexes using the Gaussian charge polarizable model water potential. Qualitative agreement with experiment is also obtained, when quantum corrections are included, for the relative stability of the trimer conformations, which is not the case for the pair potentials.
Entropy change on the cooling and heating paths between liquid and glass and the residual entropy
Authors: Johari G. P. , Khouri Joseph
Published: January 2011

We analyze the Cp–T data for the glassy state of eight materials of varied molecular interactions and structures to investigate how the use of the Cpd ln T integral in the time-dependent (nonreversible) thermodynamic path between a liquid and glass affects our estimates of the entropy. Since the change in entropy on such a path cannot be determined, we estimate the upper and lower values of the change, Δσ, from the Cpd ln T integral. For the same rates of cooling and heating and without annealing, Δσ on the cooling path is negligibly different from that on the heating path. The difference is ∼1/60th–1/25th of the lowest known value of the residual entropy and even less than the configurational entropy of the supercooled liquid at its kinetic freezing temperature. Thus use of the Cpd ln T integral in the nonreversible path does not introduce significant errors in estimating the residual entropy. Dynamic Cp data cannot be used to infer that configurational entropy decreases on glass formation. Time dependence of the Cp–T path has little consequence for reality of the residual entropy.
Electronic excitations induced by hydrogen surface chemical reactions on gold
Authors: Schindler Beate , Diesing Detlef , Hasselbrink Eckart
Published: January 2011

Associated with chemical reactions at surfaces energy may be dissipated exciting surface electronic degrees of freedom. These excitations are detected using metal-insulator-metal (MIM) heterostructures (Ta-TaOx-Au) and the reactions of H with and on a Au surface are probed. A current corresponding to \documentclass[12pt]{minimal}\begin{document}$5 \times 10^{-5}$\end{document}5×10−5 electrons per adsorbing H atom and a marked isotope effect are observed under steady-state conditions. Analysis of the current trace when the H atom flux is intermitted suggests that predominantly the recombination reaction creates electronic excitations. Biasing the front versus the back electrode of the MIM structure provides insights into the spectrum of electronic excitations. The observed spectra differ for the two isotopes H and D and are asymmetric when comparing negative and positive bias voltages. Modeling indicates that the excited electrons and the concurrently created holes differ in their energy distributions.
Anisotropic optical functions of α-1,4,4-tetraphenyl-1,3-butadiene
Authors: Tavazzi Silvia , Mora Stefano , Alessandrini Laura , Silvestri Leonardo
Published: January 2011

One of the known monoclinic polymorphs of 1,1,4,4-tetraphenyl-1,3-butadiene was grown by the floating-drop technique. This material is of interest for blue emitting devices and for fundamental studies on intermolecular interactions, excited states and vibronic coupling in the fields of chemical physics and materials science. Polarized UV-visible spectra are reported. The origin of the optical bands is resolved. The results give information on the intermolecular interactions and are compared with theoretical predictions and modeling. The full material dielectric tensor is provided, as deduced from generalized spectroscopic ellipsometry. Details on the use of this technique on strongly anisotropic and absorbing molecular materials are given. Some typical features of the optical spectra are also demonstrated to be very sensitive to the presence of misaligned domains, which, in our samples, are found to be rotated around the normal to the surface and whose amount is determined. The method allows discriminating among monocrystals, in-plane polycrystalline samples, layered samples formed by misaligned successive layers, or samples with both types of disorder. Two independent parameters giving the fraction of misaligned domains or layers are suggested for the characterization and optimization of the growth and deposition of molecular organic materials.
Some results concerning the representation theory of the algebra underlying loop quantum gravity
Authors: Sahlmann Hanno
Published: January 2011

Important characteristics of the loop approach to quantum gravity are a specific choice of the algebra \documentclass[12pt]{minimal}\begin{document}$\mathfrak {A}$\end{document}A of (kinematical) observables and of a representation of \documentclass[12pt]{minimal}\begin{document}$\mathfrak {A}$\end{document}A on a measure space over the space of generalized connections. This representation is singled out by its elegance and diffeomorphism covariance. Recently, in the context of the quest for semiclassical states, states of the theory in which the quantum gravitational field is close to some classical geometry, it was realized that it might also be worthwhile to study different representations of the algebra \documentclass[12pt]{minimal}\begin{document}$\mathfrak {A}$\end{document}A. The content of the present work is the observation that under some mild assumptions, the mathematical structure of representations of \documentclass[12pt]{minimal}\begin{document}$\mathfrak {A}$\end{document}A can be analyzed rather effortlessly, to a certain extent: each representation can be labeled by sets of functions and measures on the space of (generalized) connections that fulfill certain conditions.
Determination of the sticking coefficient and scattering dynamics of water on ice using molecular beam techniques
Authors: Gibson K. D. , Killelea Daniel R. , Yuan Hanqiu , Becker James S. , Sibener S. J.
Published: January 2011

The sticking coefficient for D2O impinging on crystalline D2O ice was determined for incident translational energies between 0.3 and 0.7 eV and for H2O on crystalline H2O ice at 0.3 eV. These experiments were done using directed molecular beams, allowing for precise control of the incident angle and energy. Experiments were also performed to measure the intensity and energy of the scattered molecules as a function of scattering angle. These results show that the sticking coefficient was near unity, slightly increasing with decreasing incident energy. However, even at the lowest incident energy, some D2O did not stick and was scattered from the ice surface. We observe under these conditions that the sticking probability asymptotically approaches but does not reach unity for water sticking on water ice. We also present evidence that the scattered fraction is consistent with a binary collision; the molecules are scattered promptly. These results are especially relevant for condensation processes occurring under nonequilibrium conditions, such as those found in astrophysical systems.
Explicitly correlated multireference configuration interaction: MRCI-F12
Authors: Shiozaki Toru , Knizia Gerald , Werner Hans-Joachim
Published: January 2011

An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron–electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation is used to arrive at a computationally efficient implementation. The MRCI-F12 method is applied to the singlet–triplet separation of methylene, the dissociation energy of ozone, properties of diatomic molecules, and the reaction barrier and exothermicity of the F + H\documentclass[12pt]{minimal}\begin{document}${}_2$\end{document}2 reaction. These examples demonstrate that already with basis sets of moderate size the method provides near complete basis set MRCI accuracy, and hence quantitative agreement with the experimental data. As a side product, we have also implemented the explicitly correlated multireference averaged coupled pair functional method (MRACPF-F12).