Empirical analysis of the Lieb-Oxford bound in ions and molecules

Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, in particular, are important for the construction of improved density functionals. Here we investigate one such universal property-the Lieb-Oxford lower bound-for ionic and molecular systems. In recent work [J Chem Phys 127, 054106 (2007)], we observed that for atoms and electron liquids this bound may be substantially tightened. Calculations for a few ions and molecules suggested the same tendency, but were not conclusive due to the small number of systems considered. Here we extend that analysis to many different families of ions and molecules, and find that for these, too, the bound can be empirically tightened by a similar margin as for atoms and electron liquids. Tightening the Lieb-Oxford bound will have consequences for the performance of various approximate exchange-correlation functionals. (C) 2008 Wiley Periodicals Inc.

The Crystal Complex of Phosphofructokinase-2 of Escherichia coli with Fructose-6-phosphate KINETIC AND STRUCTURAL ANALYSIS OF THE ALLOSTERIC ATP INHIBITION

Substrate inhibition by ATP is a regulatory feature of the phosphofructokinases isoenzymes from Escherichia coli (Pfk-1 and Pfk-2). Under gluconeogenic conditions, the loss of this regulation in Pfk-2 causes substrate cycling of fructose-6-phosphate (fructose-6-P) and futile consumption of ATP delaying growth. In the present work, we have broached the mechanism of ATP-induced inhibition of Pfk-2 from both structural and kinetic perspectives. The crystal structure of Pfk-2 in complex with fructose-6-P is reported to a resolution of 2 angstrom. The comparison of this structure with the previously reported inhibited form of the enzyme suggests a negative interplay between fructose-6-P binding and allosteric binding of MgATP. Initial velocity experiments show a linear increase of the apparent K(0.5) for fructose-6-P and a decrease in the apparent k(cat) as a function of MgATP concentration. These effects occur simultaneously with the induction of a sigmoidal kinetic behavior (n(H) of approximately 2). Differences and resemblances in the patterns of fructose-6-P binding and the mechanism of inhibition are discussed for Pfk-1 and Pfk-2, as an example of evolutionary convergence, because these enzymes do not share a common ancestor.

Analysis of the potential and problems of new institutional economics for third world development

Purpose – The aim of this paper is to provide a critical evaluation of the potential of new institutional economics (NIE) in third world development.

Design/methodology/approach – The paper reviews various theories under NIE from both conceptual and empirical perspectives. It then reviews the various definitions of institutions and show that institutions are essential to overcome problems of information and uncertainty.

Findings – The review finds that weak institutions can undermine development and hence governments in developing countries should strengthen their institutions to provide greater scope for efficient functioning of markets. Where the market does not work owing to high transactions costs, traditional institutions of collective action and group decision making can work and hence need to be recognised.

Research limitations/implications – The major implications of the paper is that in developing countries, a clear understanding of various institutions such as user groups, inter-linked credit markets, rotational irrigation etc. is needed before they are replaced or modified by other institutions. The main limitations of NIE are that there can be capture by elites of various institutional innovations in rural areas, and that it does not explicitly consider income distribution and uncertainty which are glossed over and hence remain areas for future research.

Originality/value – This paper critically reviews the various institutional environments that developing countries face in addressing development issues.

Qualitative analysis of the care of children in hospital in four countries : part 1

As part of a large study of the care of children in Australian, British, Indonesian, and Thai hospitals, qualitative methods were used to examine differences influenced by culture. Two groups were surveyed: parents of hospitalized children, and staff caring for them. Vignettes were used to invoke discussion, and content analysis was used to examine the data. Subjects were interviewed singly, or in focus groups. These interviews were audiotaped and transcribed verbatim. The data were explored by using content analysis to extract themes of understanding of cultural experiences. This article is the first of a two-part series, and includes a review of the literature, description of the methods used, and results of the parents' interviews. The staff results and discussion will be published in Part 2. Analysis revealed that parents in all countries were primarily concerned with treating the child's illness and the child's recovery. Parents were concerned with their work (employment), but this was a much larger consideration in Indonesia and Thailand, where no social security systems exist, than in Australia and Britain. Communication with staff was the most commonly mentioned theme for parents, indicating that irrespective of the culture in which the care was given, good communication between parents and staff was of paramount importance.

A method for the quantitative analysis of the layering of HIV-related stigma

HIV-related stigma is regarded as one of the major barriers in the development of effective prevention and care programs; but the stigma associated with HIV stigma is not a singular entity. The stigma of the infection is layered with other stigmas, such as those associated with the routes of transmission (e.g., sex work and injecting drug use) and personal characteristics (e.g., race, religion, ethnicity and gender). In developing programs and policies to overcome HIV-related stigma, cognisance needs to be taken of all the sources of stigma, and how they may interact. A novel method is described for examining the layers of HIV/AIDS-related stigma, and secondary data are adapted to illustrate this. The importance of understanding the layering of stigma for the development of effective interventions is also discussed.

The information content of directors' trades: empirical analysis of the Australian market

We examine the trading activities of directors in shares of their own companies on the Australian Stock Exchange during the July-December 2005 period. We find that directors of small companies in particular earn abnormal return after both their 'Purchase' and as well as their 'Sale' trade. Directors of these companies have an uncanny ability to time the market by trading when mispricing is greatest, and are able to predict the future performance of their firms in short run. For directors of medium and large companies, we find evidence that 'Sale' trades are the ones which work as loss avoiders. Outsiders recognise to some extent that directors' trades are informative, however they are slow to incorporate the new information into prices, refuting much of the market efficiency literature.

Process analysis of the solution strategies used for problems contained in the Minnesota Paper Board Form Board test

This thesis reviews progress toward an understanding of the processes involved in the solution of spatial problems. Previous work employing factor analysis and information processing analysis is reviewed and the emphasis on variations in speed and accuracy as the major contributers to individual differences is noted. It is argued that the strategy used by individuals is a preferable explanatory concept for identifying the cognitive substratum necessary for problem solving. Using the protocols obtained from subjects solving The Minnesota Paper Form Board (Revised), a test commonly regarded as measuring skill in spatial visualization, a number of different strategies are isolated. Assumptions as to the task variants which undergird these strategies are made and tested experimentally. The results suggest that task variants such as the size of the stimulus and the shape of the pieces interact with subject variables to produce the operating strategy. Skill in problem solving is revealed in the ability to structure the array, to hold a structured image and to reduce the number of answers requiring intensive processing. The interaction between task and subject variables results in appropriate or inappropriate strategies which in turn affect speed and accuracy. Results suggest that strategy formation and usage are the keys to explaining individual differences and an heuristic model is presented to explain the performance of individual subjects on the problems involved in the Minnesota Paper Form Board. The model can be used to predict performance on other tests; and as an aid to teaching subjects experiencing difficulties. The model presented incorporates strategy variation and is consequently mores complex than previously suggested models. It is argued that such complexity is necessary to explain the nature of a subject's performance and is also necessary to perform diagnostic evaluation. Certain structural -features of the Minnesota Paper Form Board are questioned and suggestions for improvement included. The essential explanatory function of the strategy in use makes the prevalent group administration approach suspect in the prediction of future performance in spatial or vocational activity.

Analysis of the Stat5 genes in zebrafish

This dissertation identified and characterised a key genetic regulator called Stat5 using zebrafish. Up-regulation of Stat5 led to an increase in blood cells, indicative of pre-leukaemia, whilst down-regulation decreased these cells and caused other defects. This work shows that Stat5 is critical in blood cell maturation and early embryonic development.

Molecular analysis of the human copper uptake protein hCTR1

This study examined the role of the high-affinity copper uptake protein hCTR1 in cellular copper homeostasis and found hCTR1 was internalized in response to raised copper levels. The work from this thesis supports a model in which the regulation of hCTR1 is partially or wholly dependent upon internal copper levels.

Finding the beat : an analysis of the rhythmic elements of motion pictures

This paper forms a continuation of our work focused on exploiting film grammar for the task of automated film understanding. We examine film rhythm, a powerful narrative concept used to endow structure and form to the film compositionally and to enhance its lyrical quality experientially. Of the many, often complex, cinematic devices contributing to film rhythm, this paper investigates the rhythmic elements that are present in edited sequences of shots, and presents a novel computational model to detect shot structural rhythm as either metric, accelerated, decelerated, or free. Details of the algorithm for the extraction of these editing rhythm classes are presented, along with experimental results on real movie data. Following this we study the usefulness of combining the rhythmic patterns induced through both motion and editing in film. We show that, whilst detailed content identification via rhythm types alone is not possible by virtue of the fact that film is not codified to this level in terms of rhythmic elements, analysis of the combined motion/shot rhythm can allow us to determine that the content has changed and hypothesize as to why this is so. We present 3 such categories of change and demonstrate their efficacy for capturing useful film elements (e.g., scene change precipitated by plot event), by providing data support from 5 motion pictures.

Analysis of the current distribution in an aluminum electrolysis cell with copper collector-bar cathode assembly

Understanding the magneto-hydrodynamic forces generated due to the external magnetic field and current density distribution within the cell (current in cell linings) is important in the optimization of cell dynamics. It is well documented that these factors play a crucial role in establishing the metal-pad stability of the cell. Conventional cells use the cathode-collector-bar assembly to carry the current through molten aluminium, the cathode and the steel collector-bar to nearest external bus. The electrical conductivity of the steel is so poor relative to the molten aluminium that the outer third of the collector bar carries the maximum load, which in turn increases the horizontal components of the current within the cell. Previous studies have modelled improvement in the cell instability through external magnetic compensation by redistributing current in the cathode busbar. Very little to date has been published on work to improve the current distribution within the cell. In this work, the current distribution in an aluminium electrolysis cell with copper collector-bar was predicted using finite element modelling. A 2D cross-section of a commercial cell was used under steady conditions of electrical fields in anode, electrolyte, molten aluminium and copper cathode-assembly. Different shapes and sizes of the cathode assembly are also considered to optimise the distribution of current throughout the cathode lining. The findings indicated that the copper-bar of similar size to steel could save voltage up to 150 mV. There is a reduction of more than 70% in peak current density value due to the copper inserts. The predicted trends of current distribution show a good agreement with previously published data.

The construct validity of the work-related flow inventory in a sample of Australian workers

The purpose of this study was to examine the construct validity of the WOrk-reLated Flow inventory (WOLF; Bakker, 2008). This instrument was administered to 711 men and women who were working in Queensland, Australia. The results from the confirmatory factor analysis showed that the WOLF has moderately acceptable construct validity, with the three-factor model being a borderline fit to the data. Tests of the convergent validity of the WOLF yielded satisfactory results. However, the analysis of the discriminant validity of the WOLF showed that the instrument poorly discriminated between work enjoyment and intrinsic work motivation. Follow-up exploratory factor analysis, using recommended procedures for determining the number of factors to extract, revealed a two-factor solution, with the work enjoyment and intrinsic work motivation items loading on the same factor. Drawing on literature on psychological flow and motivation, as well as the findings of the present study, questions are raised over the adequacy of the conceptual basis of the three-factor model of work-related flow, the discriminant validity of the WOLF subscales, and the appropriateness of the wording of several of this measure's items. Using alternative methods and measures to investigate flow in work settings is recommended.

Analysis of the economic and financial relations between Latin American and the Caribbean and the BRICS group

This document has been prepared in compliance with Activity III.1.2 of the Work Programme of SELA for the year 2015, entitled “Analysis of the economic and financial relations between Latin America and the Caribbean and the BRICS countries”. The document comprises an introduction, four chapters and a final section with the conclusions and recommendations stemming from the study. Chapter I describes the economic performance of the BRICS countries, their economic relations with Latin America and the Caribbean and the functioning of the development banks of the member countries. Chapter II assesses the financial architecture of Latin America and the Caribbean and explores the needs for financing in the region. Chapter III deals with the regulatory frameworks governing public and private investments in Latin America and the Caribbean and the Bilateral Investment Treaties with the BRICS countries. Finally, Chapter IV describes the main features of the New Development Bank (NDB) and the Contingent Reserve Agreement of the BRICS

Cytogenetic analysis of the neotropical spider Nephilengys cruentata (Araneomorphae, tetragnathidae): standard staining, NORs, C-bands and base-specific fluorochromes

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Molecular analysis of the bacterial diversity in a specialized consortium for diesel oil degradation

Diesel oil is a compound derived from petroleum, consisting primarily of hydrocarbons. Poor conditions in transportation and storage of this product can contribute significantly to accidental spills causing serious ecological problems in soil and water and affecting the diversity of the microbial environment. The cloning and sequencing of the 16S rRNA gene is one of the molecular techniques that allows estimation and comparison of the microbial diversity in different environmental samples. The aim of this work was to estimate the diversity of microorganisms from the Bacteria domain in a consortium specialized in diesel oil degradation through partial sequencing of the 16S rRNA gene. After the extraction of DNA metagenomics, the material was amplified by PCR reaction using specific oligonucleotide primers for the 16S rRNA gene. The PCR products were cloned into a pGEM-T-Easy vector (Promega), and Escherichia coli was used as the host cell for recombinant DNAs. The partial clone sequencing was obtained using universal oligonucleotide primers from the vector. The genetic library obtained generated 431 clones. All the sequenced clones presented similarity to phylum Proteobacteria, with Gammaproteobacteria the most present group (49.8 % of the clones), followed by Alphaproteobacteira (44.8 %) and Betaproteobacteria (5.4 %). The Pseudomonas genus was the most abundant in the metagenomic library, followed by the Parvibaculum and the Sphingobium genus, respectively. After partial sequencing of the 16S rRNA, the diversity of the bacterial consortium was estimated using DOTUR software. When comparing these sequences to the database from the National Center for Biotechnology Information (NCBI), a strong correlation was found between the data generated by the software used and the data deposited in NCBI.