bluuebunny/crossref_metadata_2025 huggingface dataset:
Gender differences in the prediction of 5‐year outcome in first episode psychosis
Authors: Mattsson Maria , Flyckt Lena , Edman Gunnar , Nyman Håkan , Cullberg Johan , Forsell Yvonne
Published: January 2008

Objective: To examine gender differences in prediction of long‐term outcome in first episode psychosis (FEP).

Method: Eighty‐one male and 72 female FEP patients were compared regarding the sensitivity and specificity of the Predictive Rating Scale (PRS). The contributions of pre‐admission clinical and socio‐demographic characteristics to a poor 5‐year outcome were analysed for males and females separately. Gender differences in the relations between predictors and outcome were examined using the equality of correlation comparing correlation coefficients.

Results: The sensitivity of the PRS was significantly better for males than for females. The following items: ‘the highest Global Assessment of Functioning (GAF) the year before first admission ≤70’ and ‘GAF at first admission ≤30’ explained most of the variance of a poor 5‐year outcome for males, whereas for females the corresponding items were ‘the highest educational level is compulsory school’, ‘living with parents’ and ‘contact with friends ≤2–3 times/month’. When the PRS was adapted assigning a weight of two to the item ‘the highest educational level is compulsory school’ for females, the sensitivity increased.

Conclusion: This study revealed that the predictors for poor outcome differ between male and female patients with FEP. Copyright © 2008 John Wiley & Sons, Ltd.
Technical note: Reexamination of all‐or‐none inspection policies in a supply chain with endogenous product quality
Authors: Wan Hong , Xu Xiaowei
Published: January 2008

This note studies the optimal inspection policies in a supply chain in which a manufacturer purchases components from a supplier but has no direct control of component quality. The manufacturer uses an inspection policy and a damage cost sharing contract to encourage the supplier to improve the component quality. We find that all‐or‐none inspection policies are optimal for the manufacturer if the supplier's share of the damage cost is larger than a threshold; otherwise, the manufacturer should inspect a fraction of a batch. © 2008 Wiley Periodicals, Inc. Naval Research Logistics, 2008
A fast algorithm for computing the smallest eigenvalue of a symmetric positive‐definite Toeplitz matrix
Authors: Mastronardi N. , Van Barel M. , Vandebril R.
Published: January 2008

Recent progress in signal processing and estimation has generated considerable interest in the problem of computing the smallest eigenvalue of a symmetric positive‐definite (SPD) Toeplitz matrix.

An algorithm for computing upper and lower bounds to the smallest eigenvalue of a SPD Toeplitz matrix has been recently derived (Linear Algebra Appl. 2007; DOI: 10.1016/j.laa.2007.05.008). The algorithm relies on the computation of the R factor of the QR factorization of the Toeplitz matrix and the inverse of R. The simultaneous computation of R and R−1 is efficiently accomplished by the generalized Schur algorithm. In this paper, exploiting the properties of the latter algorithm, a numerical method to compute the smallest eigenvalue and the corresponding eigenvector of SPD Toeplitz matrices in an accurate way is proposed. Copyright © 2008 John Wiley & Sons, Ltd.
Use of the combined first‐trimester screen result and low PAPP‐A to predict risk of adverse fetal outcomes
Authors: Barrett Sandie L. , Bower Carol , Hadlow Narelle C.
Published: January 2008

Objectives

To investigate associations between combined first‐trimester screen result, pregnancy associated plasma protein‐A (PAPP‐A) level and adverse fetal outcomes in women.

Methods

Pregnancy outcomes for 10 273 women participating in a community based first‐trimester screening (FTS) programme in Western Australia were ascertained by record linkage to birth and birth defect databases. A first‐trimester risk cut‐off of ≥ 1 in 300 defined screen positive women.

Results

Screen positive pregnancies were more likely to have Down syndrome and birth defects (chromosomal or nonchromosomal) than screen negative pregnancies. When birth defects were excluded, screen positive pregnancies were at increased risk of pregnancy loss, low birth weight and preterm birth. Pregnancies with low PAPP‐A (⩽0.3 multiples of the median (MoM)) had higher risk of chromosomal abnormality, birth defect, preterm birth, low birth weight, or pregnancy loss, compared to those with PAPP‐A > 0.3 MoM. In pregnancies without birth defects, low PAPP‐A was a stronger predictor of preterm birth, low birth weight or pregnancy loss than a screen positive result.

Conclusions

Women with positive screen or low PAPP‐A were at increased risk for some adverse fetal outcomes. The sensitivity of these parameters was insufficient to support primary screening, but increased surveillance during pregnancy may be appropriate. Copyright © 2008 John Wiley & Sons, Ltd.
Nonvisualization of the fetal gallbladder by second‐trimester ultrasound scan: strategy of clinical management based on four examples
Authors: Boughanim Mathias , Benachi Alexandra , Dreux Sophie , Delahaye Sophie , Muller Françoise
Published: January 2008

Objective

When the fetal gallbladder is not seen at ultrasound (US) scan, to propose a diagnostic method of differentiating fetuses who are healthy or have minor anomalies from fetuses with severe anomalies requiring intensive management.

Method

We present four clinical cases illustrating this variability, together with additional examinations: karyotyping, screening for cystic fibrosis mutations, amniotic fluid digestive enzyme activities.

Results

The four examples we present‐biliary duct atresia, biliary agenesis, gallbladder reveal at birth, and cystic fibrosis‐illustrate the difficulties of making both diagnosis and prognosis prenatally when the gallbladder is not visualized. Laboratory assays allowed prenatal management.

Conclusion

Failure to visualize the gallbladder prenatally may indicate fetal diseases of highly variable prognosis, but may also sometimes be followed by postnatal visualization in a child free of any disease. Prenatal management could help in defining diagnosis and prognosis. Copyright © 2008 John Wiley & Sons, Ltd.
First‐trimester maternal placental protein 13 levels in pregnancies resulting in adverse outcomes
Authors: Cowans Nicholas J. , Spencer Kevin , Meiri Hamutal
Published: January 2008

Background

In a previous study, reduced levels of maternal serum placental protein 13 (PP13) in the first trimester have been correlated with adverse pregnancy outcomes. The objective of this study was to compare first‐trimester PP13 levels in control pregnancies with pregnancies resulting in one or more of the following adverse outcomes: intrauterine growth restriction (IUGR), small and very small (3rd, 5th, 10th centile) for gestational age (SGA), low (<1.5 and < 2.5 kg) birth weight (LBW), macrosomia (the > 90th centile), large birth weight (>4.5 kg), preterm (35–36 weeks) and very early (<34 weeks) delivery (PTD), and intrauterine fetal demise (IUFD).

Methods

Maternal serum samples from 1940, 11 to 14 weeks singleton pregnancies, were assayed for PP13 and the concentrations were corrected for gestational age, maternal weight, smoking status, and ethnic origin. A comparison of the levels of PP13 in 364 controls and 1576 adverse outcome categories was made. PP13 levels were expressed in terms of both concentration and multiple of medians (MoMs).

Results

Comparison of PP13 MoMs from SGA, PTD, and low birth weight samples with control pregnancy samples showed no statistically significant difference. In macrosomic pregnancies (>90th centile), levels of PP13 were significantly higher than controls (p = 0.0263) although the number of cases in this study was small.

Conclusion

Decreased levels of PP13 were not significantly correlated with the studied adverse pregnancy outcomes of IUGR, PTD low birth weight, and IUFD. Further studies are required to evaluate if measurement of PP13 has any value in the early assessment of pregnancies. Copyright © 2008 John Wiley & Sons, Ltd.
Moderate and high affinity serotonin reuptake inhibitors increase the risk of upper gastrointestinal toxicity
Authors: Lewis James D. , Strom Brian L. , Localio A. Russell , Metz David C. , Farrar John T. , Weinrieb Robert M. , Nessel Lisa , Brensinger Colleen , Kimmel Stephen E.
Published: January 2008

Objective

Serotonin release from platelets is important for regulating hemostasis. Some prior studies suggest an association between use of selective serotonin reuptake inhibitors and gastrointestinal bleeding and a possible synergistic effect of these medications with non‐steroidal anti‐inflammatory drugs (NSAIDs). This study examined the effect of medications that inhibit serotonin uptake on upper gastrointestinal toxicity.

Methods

359 case subjects hospitalized for upper gastrointestinal bleeding, perforation, or benign gastric outlet obstruction were recruited from 28 hospitals. 1889 control subjects were recruited by random digit dialing from the same region. Data were collected during structured telephone interviews. Antidepressant medications were characterized according to their affinity for serotonin receptors. Exposure to medications required use on at least 1 day during the week prior to the index date.

Results

Any moderate or high affinity serotonin reuptake inhibitor (MHA‐SRI) use was reported by 61 cases (17.1%) and 197 controls (10.4%). After adjusting for potential confounders, MHA‐SRI use was associated with a significantly increased odds of hospitalization for upper gastrointestinal toxicity (adjusted OR = 2.0, 95%CI 1.4–3.0). A dose–response relationship in terms of affinity for serotonin uptake receptors was not observed (p = 0.17). No statistical interaction was observed for use of high dose NSAIDs or aspirin concomitantly with MHA‐SRIs (p = 0.5). When MHA‐SRIs were used concomitantly with high dose NSAIDs, the adjusted odds ratio for the association with upper gastrointestinal toxicity was 3.5 (95%CI 1.9–6.6).

Conclusions

Use of MHA‐SRIs is associated with an increased risk of hospitalization for upper gastrointestinal toxicity. Copyright © 2008 John Wiley & Sons, Ltd.
Protein–protein docking by simulating the process of association subject to biochemical constraints
Authors: Motiejunas Domantas , Gabdoulline Razif , Wang Ting , Feldman‐Salit Anna , Johann Tim , Winn Peter J. , Wade Rebecca C.
Published: January 2008

We present a computational procedure for modeling protein–protein association and predicting the structures of protein–protein complexes. The initial sampling stage is based on an efficient Brownian dynamics algorithm that mimics the physical process of diffusional association. Relevant biochemical data can be directly incorporated as distance constraints at this stage. The docked configurations are then grouped with a hierarchical clustering algorithm into ensembles that represent potential protein–protein encounter complexes. Flexible refinement of selected representative structures is done by molecular dynamics simulation. The protein–protein docking procedure was thoroughly tested on 10 structurally and functionally diverse protein–protein complexes. Starting from X‐ray crystal structures of the unbound proteins, in 9 out of 10 cases it yields structures of protein–protein complexes close to those determined experimentally with the percentage of correct contacts >30% and interface backbone RMSD <4 Å. Detailed examination of all the docking cases gives insights into important determinants of the performance of the computational approach in modeling protein–protein association and predicting of protein–protein complex structures. Proteins 2008. © 2008 Wiley‐Liss, Inc.
The type IA topoisomerase catalytic cycle: A normal mode analysis and molecular dynamics simulation
Authors: Xiong Bing , Burk David L. , Shen Jianhua , Luo Xiaomin , Liu Hong , Shen Jingkang , Berghuis Albert M.
Published: January 2008

Type IA topoisomerases alter the topological state of DNA to relax the supercoils introduced during the DNA replication and transcription process, giving them critical roles in many cellular functions. To manipulate the DNA, type IA topoisomerases first cleave one DNA strand and form a covalent linkage between a catalytic tyrosine residue and the 5′‐phosphoryl of the DNA. This is followed by a movement of domain III of the topoisomerase to accommodate the second DNA strand in the center channel of the topoisomerase. Domain III is then closed for religation of the cleaved DNA and subsequently reopened to release the passing strand. Although numerous biophysical and biochemical studies have examined this catalytic cycle, fundamental questions remain such as how domain III opens and closes during this process. We have used computational simulation methods, namely normal mode analysis and molecular dynamics, to investigate the catalytic cycle of Escherichia coli topoisomerase III as a representative of the type IA topoisomerases. It was found that domain II is intrinsically flexible and may empower the enzyme to perform its function by triggering domain III opening and closing. A molecular dynamics simulation and MM‐PBSA analysis shows that topoisomerase III alone cannot overcome the large energy barrier of the conformational transition. A detailed examination of the DNA binding sites suggests that the processing DNA cooperates with the topoisomerase to accomplish this dramatic conformational change. These findings will guide future mutagenesis studies of type IA topoisomerases aimed at dissecting the driving forces and conformations in the catalytic cycle. Proteins 2008. © 2008 Wiley‐Liss, Inc.
Insights into activation and RNA binding of trp RNA‐binding attenuation protein (TRAP) through all‐atom simulations
Authors: Murtola Teemu , Vattulainen Ilpo , Falck Emma
Published: January 2008

Tryptophan biosynthesis in Bacillus stearothermophilus is regulated by a trp RNA binding attenuation protein (TRAP). It is a ring‐shaped 11‐mer of identical 74 residue subunits. Tryptophan binding pockets are located between adjacent subunits, and tryptophan binding activates TRAP to bind RNA. Here, we report results from all‐atom molecular dynamics simulations of the system, complementing existing extensive experimental studies. We focus on two questions. First, we look at the activation mechanism, of which relatively little is known experimentally. We find that the absence of tryptophan allows larger motions close to the tryptophan binding site, and we see indication of a conformational change in the BC loop. However, complete deactivation seems to occur on much longer time scales than the 40 ns studied here. Second, we study the TRAP–RNA interactions. We look at the relative flexibilities of the different bases in the complex and analyze the hydrogen bonds between the protein and RNA. We also study the role of Lys37, Lys56, and Arg58, which have been experimentally identified as essential for RNA binding. Hydrophobic stacking of Lys37 with the nearby RNA base is confirmed, but we do not see direct hydrogen bonding between RNA and the other two residues, in contrast to the crystal structure. Rather, these residues seem to stabilize the RNA‐binding surface, and their positive charge may also play a role in RNA binding. Simulations also indicate that TRAP is able to attract RNA nonspecifically, and the interactions are quantified in more detail using binding energy calculations. The formation of the final binding complex is a very slow process: within the simulation time scale of 40 ns, only two guanine bases become bound (and no others), indicating that the binding initiates at these positions. In general, our results are in good agreement with experimental studies, and provide atomic‐scale insights into the processes. Proteins 2008. © 2008 Wiley‐Liss, Inc.
Effect of bivalent cations on the interaction of transketolase with its donor substrate
Authors: Sevostyanova Irina A. , Yurshev Vladimir A. , Solovjeva Olga N. , Zabrodskaya Svetlana V. , Kochetov German A.
Published: January 2008

The effect of the type of the cation cofactor of transketolase (i.e., Ca2+ or Mg2+) on its interaction with xylulose 5‐phosphate (donor substrate) has been studied. In the presence of magnesium, the active centers of the enzyme were functionally equivalent with respect to xylulose 5‐phosphate binding and exhibited identical affinities for the donor substrate. Substitution of Ca2+ for Mg2+ results in the loss of the equivalence. In particular, this becomes apparent on binding of xylulose 5‐phosphates to one of the two active centers of the enzyme, which caused the second center to undergo a several fold decrease in the affinity for the donor substrate. Proteins 2008. © 2008 Wiley‐Liss, Inc.
Hydrophobic clusters in protein structures
Authors: Arunachalam J. , Gautham N.
Published: January 2008

Globular proteins fold such that the hydrophobic groups are packed inside forming hydrophobic clusters, and the hydrophilic groups are present on the surface. In this article we analyze clusters of hydrophobic groups of atoms in 781 protein structures selected from the PDB. Our analysis showed that every structure consists of two types of clusters: at least one large cluster that forms the hydrophobic core and probably dictates the protein fold; and numerous smaller clusters, which might be involved in the stabilization of the fold. We also analyzed the preference of the hydrophobic groups in each of the amino acids toward forming hydrophobic clusters. We find that hydrophobic groups from the hydrophilic amino acids also contribute toward cluster formation. Proteins 2008. © 2008 Wiley‐Liss, Inc.
Lipid membrane templates the ordering and induces the fibrillogenesis of Alzheimer's disease amyloid‐β peptide
Authors: Chi Eva Y. , Ege Canay , Winans Amy , Majewski Jaroslaw , Wu Guohui , Kjaer Kristian , Lee Ka Yee C.
Published: January 2008

The lipid membrane has been shown to mediate the fibrillogenesis and toxicity of Alzheimer's disease (AD) amyloid‐β (Aβ) peptide. Electrostatic interactions between Aβ40 and the phospholipid headgroup have been found to control the association and insertion of monomeric Aβ into lipid monolayers, where Aβ exhibited enhanced interactions with charged lipids compared with zwitterionic lipids. To elucidate the molecular‐scale structural details of Aβ‐membrane association, we have used complementary X‐ray and neutron scattering techniques (grazing‐incidence X‐ray diffraction, X‐ray reflectivity, and neutron reflectivity) in this study to investigate in situ the association of Aβ with lipid monolayers composed of either the anionic lipid 1,2‐dipalmitoyl‐sn‐glycero‐3‐[phospho‐rac‐(1‐glycerol)] (DPPG), the zwitterionic lipid 1,2‐dipalmitoyl‐sn‐glycero‐3‐phosphocholine (DPPC), or the cationic lipid 1,2‐dipalmitoyl 3‐trimethylammonium propane (DPTAP) at the air‐buffer interface. We found that the anionic lipid DPPG uniquely induced crystalline ordering of Aβ at the membrane surface that closely mimicked the β‐sheet structure in fibrils, revealing an intriguing templated ordering effect of DPPG on Aβ. Furthermore, incubating Aβ with lipid vesicles containing the anionic lipid 1‐palmitoyl‐2‐oleoyl‐sn‐glycero‐3‐[phospho‐rac‐(1‐glycerol)] (POPG) induced the formation of amyloid fibrils, confirming that the templated ordering of Aβ at the membrane surface seeded fibril formation. This study provides a detailed molecular‐scale characterization of the early structural fluctuation and assembly events that may trigger the misfolding and aggregation of Aβ in vivo. Our results implicate that the adsorption of Aβ to anionic lipids, which could become exposed to the outer membrane leaflet by cell injury, may serve as an in vivo mechanism of templated‐aggregation and drive the pathogenesis of AD. Proteins 2008. © 2008 Wiley‐Liss, Inc.
Adiabatic decoupling of the reaction coordinate
Authors: Lorquet J. C.
Published: January 2008

When the dynamics is constrained by adiabatic invariance, a reactive process can be described as a one‐dimensional motion along the reaction coordinate in an effective potential. This simplification is often valid for central potentials and for the curved harmonic valley studied in the reaction path Hamiltonian model. For an ion–molecule reaction, the action integral 〈Pθ〉 = (1/2π)∮Pθdθ is an adiabatic invariant. The Poisson bracket of 〈Pθ〉2with Hamiltonians corresponding to a great variety of long‐range electrostatic interactions is found to decrease with the separation coordinater, faster than the corresponding potential. This indicates that the validity of the adiabatic approximation is not directly related to the shape of the potential energy surface. The leading role played by the translational momentum is accounted for by Jacobi's form of the least action principle. However, although the identification of adiabatic regions by this procedure is limited to a specific range of coordinate configurations, equivalent constraints must persist all along the reaction coordinate and must operate during the entire reaction, as a result of entropy conservation. The study of the translational kinetic energy released on the fragments is particularly appropriate to detect restrictions on energy exchange between the reaction coordinate and the bath of internal degrees of freedom. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Interactions of metal‐encapsulated fullerenes with solvents
Authors: Jalbout Abraham F. , Jiménez‐Fabián Isaac , de Leon Aned
Published: January 2008

The present investigation reports on the interaction of M@C60(M = Be, Mg, Ca) with solvents (H2O, CH3OH, HF, NH3) using Density Functional Theory calculations. Our computations reveal that the interaction of the fullerene species increases when endohedral metal atoms are inserted into its cavity. The most profound interaction of the fullerene systems is with water and hydrogen fluoride. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Improvement of scale factors for harmonic vibrational frequency calculations using new polarization functions
Authors: Sierraalta Anibal , Martorell Guillermo , Ehrmann Elena , Añez Rafael
Published: January 2008

Density functional calculations were carried to improve the calculated CO vibrational frequencies for transition metal carbonyls. Two types of density functionals were studied, hybrid and generalized‐gradient methods. Using the simplex optimization method, new polarization functions for C and O atoms were obtained. With these new optimized functions, new scaling factors were obtained. The results reveal that, with the new polarization functions, the agreement between the calculated and the experimental values improves considerably. In general, the new scaling factors are very close to unit, with standard uncertainties close to ±0.006 cm−1. The use of the new polarization functions allows more precise calculations of the transition metal carbonyl CO vibrational frequencies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Use of ab initio calculations to provide insights into the strength and nature of interfluorine interactions
Authors: Wang Yan‐Hua , Lu Yun‐Xiang , Zou Jian‐Wei , Yu Qing‐Sen
Published: January 2008

Short interfluorine contacts (FF) are ubiquitous in crystal structures. This article presents a theoretical study of five dimeric complexes formed between fluorine‐containing molecules and hydrogen fluorine at the MP2 computational levels. The results derived from ab initio calculations show that in all cases, the intermolecular distances are less than the sum of van der Waals radii. Difluorine bond energies, computed at the MP2/aug‐cc‐pVTZ level of theory, span over a range from −0.71 to −3.77 kJ/mol, thus indicating that interfluorine interactions are relatively very weak but non‐negligible. The electrostatic force contributes dominantly to the stability of the systems under investigation, and as such the dispersion interaction makes energetic contributions to binding. As an NBO analysis suggested, the charge‐transfer force plays a minor role in the formation of the complexes. Finally, to gain more insights into the nature of interfluorine interactions, topological analysis of the electron density distribution and properties of bond critical points are determined by means of the quantum theory of atoms in molecules. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Bare silica nanoparticles as concentrating and affinity probes for rapid analysis of aminothiols, lysozyme and peptide mixtures using atmospheric‐pressure matrix‐assisted laser desorption/ionization ion trap and matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry
Authors: Agrawal Kavita , Wu Hui‐Fen
Published: January 2008

The analysis of peptide mixtures from urine and plasma samples using bare (uncapped) SiO2 nanoparticles (NPs) with atmospheric‐pressure matrix‐assisted laser desorption/ionization mass spectrometry (AP‐MALDI‐MS) has been reported. The method was based on the adsorption of positively charged peptides on the surface of negatively charged SiO2 NPs through the electrostatic force of attraction. The adsorption on the surface of SiO2 NPs caused enhancement of ionization efficiency of analytes and subsequently increased the signal intensity of peptides. Maximum signal intensity was obtained at optimized concentration of SiO2 NPs and pH of the aqueous solution. The limits of detection (LODs) obtained for different peptides in deionized water with and without using SiO2 NPs were in the range 4.7–360 nM and 0.1–18.0 µM, respectively. The sensitivity of the proposed method was 21–53‐fold better than conventional use of AP‐MALDI‐MS. In addition, linearity in the range 9.5–95 nM was obtained for the peptide angiotensin‐II in deionized water with a correlation of estimation of 0.992 using an internal standard. The proposed method provided a simple way to facilitate the ionization of peptides, reduce sample complexity and increase the tolerance to salts and surfactants in the analysis of biological samples. The applicability of the present method was also demonstrated in the real‐world sample analysis of aminothiols and lysozyme using MALDI‐time‐of‐flight (TOF)‐MS. Copyright © 2008 John Wiley & Sons, Ltd.
Tandem mass spectrometry and hydrogen/deuterium exchange studies of protonated species of 1,1′‐bis(diphenylphosphino)‐ferrocene oxidative impurity generated during a Heck reaction
Authors: Wu Lianming , Hernandez‐Soto Heriberto , Liu David Q. , Vogt Frederick G. , O'Neill‐Slawecki Stacy A. , Su Qiaogong
Published: January 2008

Oxidation of 1,1′‐bis(diphenylphosphino)‐ferrocene (DPPF) was found to occur when it served as the ligand for Pd(II)(CH3COO)2 in a Heck reaction. This oxidative impurity of DPPF, referred to as DPPF(O), was identified by high‐performance liquid chromatography/tandem mass spectrometry (HPLC/MS/MS) and exact mass measurements. Protonated DPPF(O) exhibited unique fragmentation pathways in the gas phase. Hydrogen/deuterium (H/D) exchange experiments provided important insights into the dissociation mechanisms of protonated DPPF(O), suggesting the existence of isomeric structures of the product ions by retaining or losing a proton (or deuteron) upon collision‐induced dissociation (CID). The specific fate of the proton (or deuteron) upon CID is postulated to be dependent on the distance between the exchangeable proton (or deuteron) and the sites of bond cleavage. Density functional theory (DFT) calculations at the B3LYP/LANL2DZ level of theory showed that oxygen in DPPF(O) plays a pivotal role in invoking π‐cation interactions between the p‐type lone pair electrons (nπ) in oxygen and the anti‐bonding orbital of Fe(II), accounting for the major fragmentation pathways of protonated DPPF(O). Facile formation of organometallic distonic ions in dissociation of protonated DPPF(O), and especially of protonated DPPF, could be useful for further exploration of their chemical properties by gas‐phase ion/molecule reactions. Copyright © 2008 John Wiley & Sons, Ltd.
Debt, income and mental disorder in the general population
Authors: Jenkins R. , Bhugra D. , Bebbington P. , Brugha T. , Farrell M. , Coid J. , Fryers T. , Weich S. , Singleton N. , Meltzer H.
Published: January 2008

Background

The association between poor mental health and poverty is well known but its mechanism is not fully understood. This study tests the hypothesis that the association between low income and mental disorder is mediated by debt and its attendant financial hardship.

Method

The study is a cross-sectional nationally representative survey of private households in England, Scotland and Wales, which assessed 8580 participants aged 16–74 years living in general households. Psychosis, neurosis, alcohol abuse and drug abuse were identified by the Clinical Interview Schedule – Revised, the Schedule for Assessment in Neuropsychiatry (SCAN), the Alcohol Use Disorder Identification Test (AUDIT) and other measures. Detailed questions were asked about income, debt and financial hardship.

Results

Those with low income were more likely to have mental disorder [odds ratio (OR) 2.09, 95% confidence interval (CI) 1.68–2.59] but this relationship was attenuated after adjustment for debt (OR 1.58, 95% CI 1.25–1.97) and vanished when other sociodemographic variables were also controlled (OR 1.07, 95% CI 0.77–1.48). Of those with mental disorder, 23% were in debt (compared with 8% of those without disorder), and 10% had had a utility disconnected (compared with 3%). The more debts people had, the more likely they were to have some form of mental disorder, even after adjustment for income and other sociodemographic variables. People with six or more separate debts had a six-fold increase in mental disorder after adjustment for income (OR 6.0, 95% CI 3.5–10.3).

Conclusions

Both low income and debt are associated with mental illness, but the effect of income appears to be mediated largely by debt.
Reclaiming the critical dimension of realism: Hans J. Morgenthau on the ethics of scholarship
Authors: COZETTE MURIELLE
Published: January 2008

This article investigates Morgenthau’s views on the ethics of scholarship and argues that all his works should be read in the light of his central goal: speaking truth to power. Doing so demonstrates that for Morgenthau, a realist theory of international politics includes two dimensions: it is supposed to explain international relations, but it is also, fundamentally, a critical project which questions the existing status quo. While the explanatory dimension of realism is debated at great length, its critical dimension is consistently overlooked by the more recent, self-named ‘critical’ approaches which tend to present the two adjectives ‘realist’ and ‘critical’ as mutually exclusive. This amounts to an insidious high-jacking of the very adjective critical, which in most cases merely signals one does not espouse a realist perspective. This is highly problematic as it obscures the fact that for Morgenthau, the founding father of realism, political science is by definition a subversive and revolutionary force critical of the existing order. Highlighting the critical dimension that lies at the core of the realist project as formulated by Morgenthau therefore challenges the current narrow use of the adjective ‘critical’ in the discipline and leads to reclaim it for the realist tradition.
Realism and the Left: the case of Hans J. Morgenthau
Authors: SCHEUERMAN WILLIAM E.
Published: January 2008

The commonplace view that the intellectual roots of Hans J. Morgenthau’s Realist theory lie in conservative central European political traditions (such as Bismarckian Realpolitik) requires modification. The young Morgenthau was a protégé of one of Weimar Germany’s most prominent left-wing legal thinkers and barristers, Hugo Sinzheimer, a committed Social Democrat who influenced many young jurists who hoped to pursue a peaceful, legally-based transition to democratic socialism. Although Morgenthau’s biographers have acknowledged his close personal ties to Sinzheimer, they have ignored the ways in which his early work was directly influenced by Sinzheimer’s left-wing legal sociology. Morgenthau’s initial rendition of Realism took the form of a critical-minded sociology of law, inspired by Sinzheimer, which aimed to bring about fundamental reforms to the international system. Only after the demise of the democratic Left did Morgenthau begin to shed his reformist faith in the possibility of legally based global reform. His mature version of Realism can be interpreted as a response to his disillusionment with the politically progressive and socially reformist vision of law championed by the interwar democratic Left.
The one coalition they craved to join: Turkey in the Korean War
Authors: BROWN CAMERON S.
Published: January 2008

Twice since the Cold War ended in 1990, Turkey has been with roughly the same dilemma: a US-led multinational force requested Turkey’s cooperation in launching a military attack against Iraq, ostensibly to enforce UN resolutions. Public and elite opinion was largely against Turkish involvement in both 1990 and 2003, and when Turkey did cooperate with the US-led coalition during the former, it was almost entirely due to efforts of then Turkish President Turgut Özal. In many ways, the dilemma faced by Turkey during these two Gulf Wars finds a fascinating parallel to the situation it faced with the Korean War half a century before. At that time, Turkey had to decide whether to join the US-led multinational force that had been authorised by the UN to reverse North Korea’s unprovoked attack on its southern neighbour. Turkey in 1950, however, was much more eager to play an active role than in 1990 or 2003 – to the point where it eagerly committed significant ground forces, despite the fact that the war in question did not directly threaten Turkey’s security interests. This article examines the forces that motivated Turkey to send nearly 5,000 troops almost 5,000 miles away from home, and concludes with thoughts on the implications for alliance theory.
The life history of the plant pathogen Pseudomonas syringae is linked to the water cycle
Authors: Morris Cindy E , Sands David C , Vinatzer Boris A , Glaux Catherine , Guilbaud Caroline , Buffière Alain , Yan Shuangchun , Dominguez Hélène , Thompson Brian M
Published: January 2008

Pseudomonas syringae is a plant pathogen well known for its capacity to grow epiphytically on diverse plants and for its ice-nucleation activity. The ensemble of its known biology and ecology led us to postulate that this bacterium is also present in non-agricultural habitats, particularly those associated with water. Here, we report the abundance of P. syringae in rain, snow, alpine streams and lakes and in wild plants, in addition to the previously reported abundance in epilithic biofilms. Each of these substrates harbored strains that corresponded to P. syringae in terms of biochemical traits, pathogenicity and pathogenicity-related factors and that were ice-nucleation active. Phylogenetic comparisons of sequences of four housekeeping genes of the non-agricultural strains with strains of P. syringae from disease epidemics confirmed their identity as P. syringae. Moreover, strains belonging to the same clonal lineage were isolated from snow, irrigation water and a diseased crop plant. Our data suggest that the different substrates harboring P. syringae modify the structure of the associated populations. Here, we propose a comprehensive life cycle for P. syringae—in agricultural and non-agricultural habitats—driven by the environmental cycle of water. This cycle opens the opportunity to evaluate the importance of non-agricultural habitats in the evolution of a plant pathogen and the emergence of virulence. The ice-nucleation activity of all strains from snow, unlike from other substrates, strongly suggests that P. syringae plays an active role in the water cycle as an ice nucleus in clouds.
Chemistry Crowdsourcing and Open Notebook Science
Authors: Bradley Jean-Claude , Owens Kevin , Williams Antony
Published: January 2008

This is a pre-proposal written for the NSF program CDI (Cyber-Enabled Discovery and Innovation) in Jan 2008.The current system of dissemination of scientific data and knowledge is far less efficient than it needs to be to facilitate improved collaborative science, especially considering current publication vehicles and infrastructure. There is a growing movement promoting more Open Science with the belief that a more transparent scientific process can perform far more effectively. The logical extension of this concept is full transparency - exposing a researcher's complete record of progress to the public in near real time. Not only will such a process enable ongoing data sharing it also provides an opportunity to develop collaborative communities of scientists and, at the conclusion of data acquisition, can enable communal extraction of conclusions when necessary. We have named this approach Open Notebook Science and have demonstrated its implementation and feasibility with the UsefulChem project, started in the summer of 2005, with the aim of synthesizing novel anti-malarial compounds. Our system currently uses free hosted services using general blog and wiki functions to facilitate replication across any scientific domains. These services are not chemically intelligent and are limited to text and graphic based data sharing only. For Open Notebook Chemistry the ability to intelligently manipulate, manage and search chemical structures and associated data is necessary and we have demonstrated proof of concept capabilities by integrating with the ChemSpider service, a free access online database managing chemical structures and focused on developing a structure centric community for chemists. This work will require the development of a chemically intelligent software platform to extend the capabilities of both the blog and the wiki environment for managing Open Notebook Science. The exposure of raw experimental procedures and data in a semantically rich format will enable the participation of both human and autonomous agents in the process of scientific discovery. This phenomenon of spontaneous group intelligence, referred to as "Crowdsourcing", has proven valuable in several contexts. Already, productive collaborations have been forged within the UsefulChem project with groups from Indiana University, Nanyang Technological University, the National Cancer Institute and UC San Francisco.
NADPH oxidase CYBA polymorphisms, oxidative stress and cardiovascular diseases
Authors: San José Gorka , Fortuño Ana , Beloqui Óscar , Díez Javier , Zalba Guillermo
Published: January 2008

Oxidative stress plays a key role in the pathophysiology of several major cardiovascular diseases, including atherosclerosis, hypertension, heart failure, stroke and diabetes. ROS (reactive oxygen species) affect multiple tissues either directly or through NO depletion. ROS induce cardiovascular dysfunction by modulating cell contraction/dilation, migration, growth/apoptosis and extracellular matrix protein turnover, which contribute to vascular and cardiac remodelling. Of the several sources of ROS within the cardiovascular system, a family of multisubunit NADPH oxidases appears to be a predominant contributor of superoxide anion. Recent findings suggest a significant role of the genetic background in NADPH oxidase regulation. Common genetic polymorphisms within the promoter and exonic sequences of CYBA, the gene that encodes the p22phox subunit of NADPH oxidase, have been characterized in the context of cardiovascular diseases. This review aims to present the current state of research into these polymorphisms in their relationship to cardiovascular diseases.
Elevated plasma arginase-1 does not affect plasma arginine in patients undergoing liver resection
Authors: van de Poll Marcel C. G. , Hanssen Sebastiaan J. P. , Berbée Maaike , Deutz Nicolaas E. P. , Monbaliu Diethard , Buurman Wim A. , Dejong Cornelis H. C.
Published: January 2008

Arginine is an important substrate in health and disease. It is a commonly held view that arginase-1 release from injured erythrocytes and hepatocytes leads to arginine breakdown; however, the true relationship between plasma arginase-1 concentration and activity has remained unaddressed. In the present study, blood was sampled from patients undergoing liver resection, a known cause of hepatocyte injury and arginase-1 release, to determine arginase-1, arginine and ornithine plasma levels. Arginase activity was assessed in vitro by measuring changes in arginine and ornithine plasma levels during incubation of plasma and whole-blood samples at 37 °C. Arginase-1 plasma levels increased 8–10-fold during liver resection, whereas arginine and ornithine levels remained unchanged. In accordance with these in vivo findings, arginine and ornithine levels remained unchanged in plasma incubated at 37 °C irrespective of the arginase-1 concentration. In contrast, arginine plasma levels in whole blood decreased significantly during incubation, with ornithine increasing stoichiometrically. These changes were irrespective of arginase-1 plasma levels and were explained by arginase activity present in intact erythrocytes. Next, plasma samples with 1000-fold normal arginase-1 concentrations were obtained from patients undergoing cadaveric liver transplantation. A significant decrease in arginine plasma levels occurred in vivo and in vitro. In contrast with commonly held views, moderately increased arginase-1 plasma levels do not affect plasma arginine. Very high plasma arginase-1 levels are required to induce potential clinically relevant effects.
Early Radar Pictures from Magellan Yield Some Surprises
Authors: Zeman Ellen J.
Published: January 2008

As the Magellan spacecraft orbits Venus its radar instruments are penetrating the thick clouds that prevent optical cameras from photographing the planet's surface. A portion of the Venusian surface was unveiled at a meeting of the American Geophysical Union in San Francisco in early December when mission scientists presented radar images of the planet and discussed their first tentative interpretations of what those images reveal. The images on these pages represent only a few of the strikingly diverse types of terrain that have been seen so far, with the mission having mapped only 15% of the surface.
High-Temperature Supercurrents May Not Be Forever
Authors: Khurana Anil
Published: January 2008

Synthesis of thin films of the new oxide superconductors that have large critical current densities has been an important development in taming the properties of those materials for useful applications. A superconductor becomes normal when a current stronger than the critical current density is passed through it. Many applications, however, require large values of the critical current density. “Good” films of the 90-K superconductor YBa2Cu3O7−y with critical current densities as large as 4×106 amps/cm2 at 77 K have been reported, according to Praveen Chaudhari (IBM Yorktown Heights). These values of the critical current density, as well as the magnetic properties of the epitaxial films, compare quite favorably with those of the commercially used niobium-titanium superconductor at 4.2 K.
Subcommittee Encourages U.S. to Join Canadian Kaon Factory
Authors: Schwarzschild Bertram
Published: January 2008

Since the mid-1970s, “pion factories” in Vancouver, Los Alamos and Zurich have been providing medium-energy experimenters in nuclear and elementary-particle physics with π mesons in great profusion. These small accelerators generate high-intensity beams of protons just energetic enough to make pions when they hit a fixed targe.
Doubts Grow as Many Attempts at Cold Fusion Fail
Authors: Levi Barbara G.
Published: January 2008

All the world has been hoping for evidence that Martin Fleischmann of the University of Southampton, England, and Stanley Pons of the University of Utah are right. The pair claimed on 23 March that, inside a small cell containing a palladium cathode immersed in heavy water at room temperature, deuterium nuclei were fusing and producing heat at a rate four times higher than the input power. Two hectic months later scores of research groups were ready to confirm or deny that claim. Many reported at special sessions of the APS meeting in Baltimore and of the Electrochemical Society meeting in Los Angeles in early May. At the time of this writing the “nays” were outnumbering the “yeas.” Although the final tally will not be taken until more experiments are done and all papers are published in peer-reviewed journals, the euphoria is quickly fading.
Superfluid Transition in Porous Media Showa Puzzling Features
Authors: Khurana Anil
Published: January 2008

Liquid helium in the superfluid phase behaves as if a fraction of the liquid has zero viscosity—the liquid flows through narrow tubes even when there is no pressure gradient across the tubes' ends. This “superfluid fraction” is zero above the critical temperature for the onset of superfluidity, and it increases to unity when the temperature is decreased to absolute zero in the superfluid phase. When pure helium is three dimensional—for example, when it fills a beaker—the critical temperature for superfluidity is 2.17 K. When only a thin film of helium covers a plane substrate, however, the critical temperature depends on the film thickness and the substrate. Since the late 1970s, when our understanding of the superfluid transition in two and three dimensions was essentially completed, experimenters have been studying the superfluid transition when helium fills pores, on the order of a few tens of angstroms in size, in highly connected porous structures. These experiments have shown features in the past few years that both theorists and experimenters say they do not understand.
Fluid Membranes Repel One Another; Solid Membranes May Not Crumple
Authors: Khurana Anil
Published: January 2008

A membrane that is not rigid in the plane, or has zero in-plane shear modulus, is said to be fluid; one that does have a nonzero shear modulus in the plane is said to be solid-like. A fluid membrane shaped, say, like a rectangle will be easily deformed when antiparallel forces are applied along two of its parallel edges. In many cases the interesting excitations, or conformations, of a fluid membrane arise from out-of-plane bending.
Superdeformed Nuclei Rotate So Fast They Make Heads Spin
Authors: Levi Barbara Goss
Published: January 2008

Spin a nucleus fast enough and it will stretch into an elongated shape. Spin it even faster and it will fission. But below the angular momentum at which fission can occur, some nuclei can be relatively stable, especially those whose lengths are twice their widths. Nuclear theory has long predicted such rapidly rotating, superdeformed states. Only recently, however, have experimenters been capable of producing such nuclei, through heavy-ion collisions, and of observing them, with large arrays of highresolution germanium detectors. In 1986, a group working at the Daresbury Laboratory in Great Britain succeeded in measuring the largest angular momentum reported until then for a nucleus. They found dysprosium-152 to be rotating with a spin of 60 ℏ—or about 2×1020 revolutions per second in a classical estimate. Several months ago the same team confirmed that this state of Dy152 has a superdeformed shape: It resembles a prolate ellipsoid rotating about a minor axis. (A prolate ellipsoid has one major and two equal minor axes, and the length ratio of the major to minor axes is 2:1 for superdeformed nuclei.)