Multi-scale approaches to Food Sciences: computational QM and MM explorations at the microscopic level

L'obiettivo principale della politica di sicurezza alimentare è quello di garantire la salute dei consumatori attraverso regole e protocolli di sicurezza specifici. Al fine di rispondere ai requisiti di sicurezza alimentare e standardizzazione della qualità, nel 2002 il Parlamento Europeo e il Consiglio dell'UE (Regolamento (CE) 178/2002 (CE, 2002)), hanno cercato di uniformare concetti, principi e procedure in modo da fornire una base comune in materia di disciplina degli alimenti e mangimi provenienti da Stati membri a livello comunitario. La formalizzazione di regole e protocolli di standardizzazione dovrebbe però passare attraverso una più dettagliata e accurata comprensione ed armonizzazione delle proprietà globali (macroscopiche), pseudo-locali (mesoscopiche), ed eventualmente, locali (microscopiche) dei prodotti alimentari. L'obiettivo principale di questa tesi di dottorato è di illustrare come le tecniche computazionali possano rappresentare un valido supporto per l'analisi e ciò tramite (i) l’applicazione di protocolli e (ii) miglioramento delle tecniche ampiamente applicate. Una dimostrazione diretta delle potenzialità già offerte dagli approcci computazionali viene offerta nel primo lavoro in cui un virtual screening basato su docking è stato applicato al fine di valutare la preliminare xeno-androgenicità di alcuni contaminanti alimentari. Il secondo e terzo lavoro riguardano lo sviluppo e la convalida di nuovi descrittori chimico-fisici in un contesto 3D-QSAR. Denominata HyPhar (Hydrophobic Pharmacophore), la nuova metodologia così messa a punto è stata usata per esplorare il tema della selettività tra bersagli molecolari strutturalmente correlati e ha così dimostrato di possedere i necessari requisiti di applicabilità e adattabilità in un contesto alimentare. Nel complesso, i risultati ci permettono di essere fiduciosi nel potenziale impatto che le tecniche in silico potranno avere nella identificazione e chiarificazione di eventi molecolari implicati negli aspetti tossicologici e nutrizionali degli alimenti.

CONQUISTAS EDUCACIONAIS DOS SURDOS NO CONTEXTO BRASILEIRO A COMPREENSÃO DE AUTORES SURDOS E NÃO SURDOS SOBRE ESTE EVENTO

Esta pesquisa se propõe a investigar qual a compreensão que autores Surdos e não surdos tem diante das conquistas dos Surdos, apontadas no contexto educacional, de forma a examinar os diferentes elementos e aspectos envolvidos indicando quais os principais atores e autores deste cenário. A Pesquisa Bibliográfica foi o procedimento metodológico adotado, com análise dos conteúdos coletados em livros de autoria de Surdos ou não surdos. O parâmetro cronológico para esta pesquisa está localizado nos últimos quinze anos, período em que as novas determinações da Lei de Diretrizes e Bases da Educação Nacional LDB / 96 tem desacomodado questões relacionadas à educação de pessoas com deficiências. Aparentemente por conta de determinações e regulamentações do Decreto nº 5.626 de DEZEMBRO / 2005, as discussões a respeito dos Surdos e da Língua de Sinais tem ocupado um espaço diferenciado na sociedade, em especial nas escolas regulares e na formação de professores. Num primeiro momento, parece tratar-se de reflexos das discussões postas pelas Políticas de Educação Inclusiva, no entanto, a questão relacionada aos Surdos tem para muitos se destacado quanto à dimensão de suas conquistas e, por vezes parece se referir a uma invenção da atualidade: o Surdo e a Língua de Sinais.

Essays on Development Policy and the Political Economy of Conflict

Electoral Rules and Leader Selection: Experimental Evidence from Ugandan Community Groups. Despite a large body of work documenting how electoral systems affect policy outcomes, less is known about their impact on leader selection. We study this by comparing two types of participatory decision making in Ugandan community groups: (i) vote by secret ballot and (ii) open discussion with consensus. Random assignment allows us to estimate the causal impact of the rules on leader types and social service delivery. Vote groups are found to elect leaders more similar to the average member while discussion group leaders are positively selected on socio-economic characteristics. Further, dropout rates are significantly higher in discussion groups, particularly for poorer members. After 3.5 years, vote groups are larger in size and their members save less and get smaller loans. We conclude that the secret ballot vote creates more inclusive groups while open discussion groups favor the already economically successful. Preparing for Genocide: Community Meetings in Rwanda. How do political elites prepare the civilian population for participation in violent conflict? We empirically investigate this question using data from the Rwandan Genocide in 1994. Every Saturday before 1994, Rwandan villagers had to meet to work on community infrastructure. The practice was highly politicized and, according to anecdotal evidence, regularly used by the political elites for spreading propaganda in the years before the genocide. This paper presents the first quantitative evidence of this abuse of the community meetings. To establish causality, we exploit cross-sectional variation in meeting intensity induced by exogenous weather fluctuations. We find that an additional rainy Saturday resulted in a five percent lower civilian participation rate in genocide violence. Selection into Borrowing: Survey Evidence from Uganda. In this paper, I study how changes to the standard credit contract affect loan demand and selection into borrowing, using a representative sample of urban micro enterprises, most with no borrowing experience. Hypothetical loan demand questions are used to test whether firm owners respond to changes in loans' contractual terms and whether take-up varies by firms' risk type and other firm owner characteristics. The results indicate that contracts with lower interest rates and less stringent collateral requirements attract less risky borrowers, suggesting that there is scope for improvement of standard financial contract terms. Credit Contract Structure and Firm Growth: Evidence from a Randomized Control Trial. We study the effects of credit contract structure on firm outcomes among small and medium sized firms. A randomized control trial was carried out to distinguish between some of the key constraints to efficient credit use connected to the firms' business environment and production function, namely (i) backloaded returns (ii) uncertain returns and (iii) indivisible fixed costs. Each firm was followed for the 1-year loan cycle. We describe the experiment and present preliminary results from the first 754 out of 2,340 firms to have completed the loan cycle. Firms offered a grace period have higher profits and higher household income than firms receiving a rebate later on as well as the control group. They also increased the number of paid employees  and reduced the number of unpaid employees, an effect also found among firms that received a cash subsidy at the beginning of the loan cycle. We discuss potential mechanisms behind these effects.

How does ownership structure affect capital structure and firm value?:Recent evidence from East Asia

The present paper examines the effects of ownership structures on capital structure and firm valuation. It argues that the effects of separation of control from cash flow rights on capital structure and firm value also depend on the separation of control from management as well as on legal rules and enforcement defining investors' protection. We obtain firm-level panel data (three stage least squares, 3SLS) estimates from four of the East Asian countries worst affected by the last crisis. There is evidence that the general wisdom that higher control than cash flow rights may lower firm value may be reversed among owner-managed family firms in the sample countries. © 2007 The Authors Journal compilation © 2007 The European Bank for Reconstruction and Development.

Professionals, discretion and public sector reform in the UK:re-visiting Lipsky

Purpose – Seeks to examine how far Michael Lipsky's theory of discretion as it relates to public sector professionals as “street-level bureaucrats” is still applicable in the light of public sector reform and in particular the introduction of increased managerial control over professionals. Design/methodology/approach – The main thesis in Lipsky's work, Street-Level Bureaucracy, that street-level bureaucrats devise their own rules and procedures to deal with the dilemmas of policy implementation is linked to public sector reform over the past 25 years or so. The article differentiates between three forms of discretion, rule, task and value and assesses the extent to which these different forms of discretion have been compromised by reform. Examples are drawn principally from the literature on school teachers and social workers Findings – The findings suggest that the rule-making (hence bureaucratic) capacity of professionals at street-level is much less influential than before although it is questionable whether or not the greater accountability of professionals to management and clarity of the targets and objectives of organisations delivering public policy has liberated them from the dilemmas of street-level bureaucracy. Research limitations/implications – The work has focussed on the UK and in particular on two professions. However, it may be applied to any country which has undergone public sector reform and in particular where “new public management” processes and procedures have been implemented. There is scope for in-depth studies of a range of occupations, professional and otherwise in the UK and elsewhere. Practical implications – Policy makers and managers should consider how far the positive aspects of facilitating discretion in the workplace by reducing the need for “rule-making” to cope with dilemmas have been outweighed by increased levels of bureaucracy and the “de-skilling” of professionals. Originality/value – Lipsky's much cited and influential work is evaluated in the light of public sector reform some 25 years since it was published. The three forms of discretion identified offer the scope for their systematic application to the workplace.

Disentangle contextual and permanent individual motivations:an application to shopping behavior

Past studies resulted in conflicting definitions of consumer motivation. On the one hand, motivations are seen as the consumer’s characteristics that shape her general behavior (motivational trait). On the other hand, they are seen as contextual variables representing the reason why the individual is behaving specific to today’s context (motivational state). The objective of this research is to stress the difference between these two concepts and to understand the impact of each on consumer behavior. We applied our empirical study to shopping motivations; our results show a strong interaction between motivational trait and motivational state. Problem and Hypothesis On the one hand, Westbrook and Black (1985) consider shopping motivations as individual permanent characteristics. This concept is shared by other researchers (Rohm and Swaminathan 2004), which show that some shoppers are functional (they shop for convenience, information seeking, and time saving) while some others are hedonic (they shop for social interaction, bargain hunting and browsing). On the other hand, Kaltcheva and Weitz (2006) define motivations as a contextual orientation changing over time, depending on the situation, and show that contextual shopping motivations have a strong impact on shopping behavior. From our knowledge, no research specifically examined the respective impact of both these shopping motivation types. To deal with this issue, we used the notions of “traits” and “states” that have been largely used in marketing research to designate respectively a permanent characteristic of the individual and a temporary orientation of the consumer (Mowen 2000). The reversal theory (Apter 2001) suggests that two opposite states exist: the telic and the paratelic states. In the telic state, individuals set goals for themselves, must be disciplined to reach these goals, and do not behave in accordance with their personal trait. In the paratelic state, individuals are seeking arousal and enjoyment, do not set rules, and one could postulate that they act in accordance with their natural tendencies. Based on these considerations, we hypothesize the following process: in situations involving paratelic states, hedonic as well as functional individuals should behave according to their natural traits, whereas in situations involving telic states, hedonic people should inhibit their natural propensity to enjoy shopping and behave similarly to functional people. Hence, we postulate the following: Hypothesis: Compared to shoppers with functional motivational trait, shoppers with hedonic motivational trait will a) significantly display more hedonic shopping behavior intentions in a condition of paratelic motivational state, and b) not display more hedonic shopping behavior intentions in a condition a telic motivational state Empirical Research First, 108 participants were asked to fill a multi-items scale about their shopping habits, which actually measured their shopping motivational traits. This questionnaire allowed us to highlight four different dimensions in shopping motivational traits: social interaction, novelty/utility seeking, bargain hunting, and browsing. According to their scores on different items, participants were classified as functional or as hedonic on each of these four dimensions (a single individual may be hedonic on some dimensions and functional on others). Then, participants were then induced to adopt either a telic or a paratelic shopping motivational state while reading an appropriate scenario. Finally, participants were asked for their shopping behavior intentions in response to the shopping context. Four items were developed, corresponding to the four shopping motivational trait dimensions we found with our factor analysis. Results As we found four dimensions in shopping motivational trait, we set up four quasi-experimental designs to capture the entire phenomenon: for each dimension, a 2 (motivational trait) x 2 (motivational state) design was built, where the dependant variable was the shopping behavior element corresponding to the studied dimension. Four 2 x 2 Anovas were performed to assess the interaction between motivational trait and motivational state. Concerning the three dimensions - browsing, novelty/utility seeking, and bargain hunting- , in the paratelic state scenario participants with hedonic motivational trait displayed significantly more hedonic shopping behavior intentions than participants with a functional motivational trait (resp. F = 9.701, p = .003; F = 4.979, p = .03; F = 5.757, p = .02); and in the telic state scenario, there was no significant difference in behavior intentions between participants with hedonic or functional motivation trait. Each time, the interaction effect between motivational state and motivational trait was significant (resp. F = 4.859, p = .03; F = 3.314, p = .07; F = 2.98, p = .08). Concerning the fourth dimension, social interaction, shopping behavior intentions of participants with hedonic and with functional motivational traits were significantly different in the paratelic state scenario (F = 29.898, p <.000) as well as in the telic state scenario (F = 9.559, p = .003). However, the interaction effect showed that this behavioral difference was significantly stronger in the paratelic scenario. All these results support our research hypothesis. Discussion and Implications Our study provides consistent support for our hypotheses saying that there is an interaction effect between shopping motivational states and shopping motivational traits. The generalization of the results is strengthened by the study of four different shopping traits: social interaction, novelty/utility seeking, bargain hunting and browsing. As we proposed, when shopping in a goal-oriented state (telic state), behaviors of hedonic and functional shoppers do not differ significantly. Conversely, when shopping for a recreational reason (paratelic state), hedonic and functional shoppers behave significantly different. These results could explain why some previous studies concluded that shopping motivational traits had no impact on shopping behavior: they did not take into consideration the interaction between motivational trait and motivational state. Moreover, our study shows that marketing surveys performed by store managers to draw the personal profile of their customers must be crossed with contextual motivations in order to accurately forecast shopper behavior. Future Developments Our results can be explained by the self-control process, which pushes hedonic-trait shoppers to behave in a rather functional way in utilitarian situations. However, to be certain that this is the very process that occurs, we plan to add self-control perception scales to our existing measures. This is obviously the next step of this research.

A comparative evaluation of the legislative controls on unfair terms and exemption clauses in consumer and business contracts in England and Brazil

The purpose of the present study is to make a comparative evaluation of the legislative controls on unfairness in the context of B2B, B2C and small businesses contracts in England and Brazil. This work will focus on the examination of statutes and relevant case law which regulate exemption clauses and terms on the basis of their ‘unfairness’. The approach adopted by legislation and courts towards the above controls may vary according to the type of contract. Business contracts are more in line with the classical model of contract law according to which parties are presumably equals and able to negotiate terms. As a consequence interventions should be avoided for the sake of freedom of contract even if harmful terms were included. Such assumption of equality however is not applicable to small businesses contracts because SMEs are often in a disadvantageous position in relation to their larger counterparties. Consumer contracts in their turn are more closely regulated by the English and Brazilian legal systems which recognised that vulnerable parties are more exposed to unfair terms imposed by the stronger party as a result of the inequality of bargaining power. For this reason those jurisdictions adopted a more interventionist approach to provide special protection to consumers which is in line with the modern law of contract. The contribution of this work therefore consists of comparing how the law of England and Brazil tackles the problem of ‘unfairness’ in the above types of contracts. This study will examine the differences and similarities between rules and concepts of both jurisdictions with references to the law of their respective regional trade agreements (EU and the Mercosul). Moreover it will identify existing issues in the English and Brazilian legislation and recommend lessons that one system can learn from the other.

Can an episodic approach to social identification account for identification as interaction between individual and collective identity work in an increasingly flexible and transient identity formation context?

A review of available literature suggests that social identification exists at the interface between individual and collective identity work. This poster proposes that it is the interaction between these two processes that leads a person to define themselves in terms of their membership of a particular social group. The poster suggests that identity work undertaken by the group (or ‘the creation of identities as widely understood signs with a set of rules and conventions for their use’, Schwalbe & Mason-Schrock, 1996, p.115), can be used by a person to inform their own individual identity work and, from this, the extent of alignment between their identity and the perceived identity of the group. In stable or internally-structured groups collective identity work may simply take the form of communication and preservation of dominant collective identities. However, in unstable, new or transitional groups, interaction between individual and collective identity work may be more dynamic, as both collective and individual identities are simultaneously codified, enacted and refined. To develop an understanding of social identification that is applicable in both stable and transitional social groups, it is useful to consider recent proposals that identification may occur cyclically as a series of discrete episodes (Ashforth, Harrison & Corley, 2008). This poster draws on the literature to present these suggestions in greater detail, outlining propositions for social identification that are relevant to transient as well as stable identity formation, supported by suggestion of how episodes of social identification may lead to a person identifying with a group.

Improving “last mile” delivery performance to retailers in hub and spoke distribution systems

Purpose – The purpose of this paper is to investigate the “last mile” delivery link between a hub and spoke distribution system and its customers. The proportion of retail, as opposed to non-retail (trade) customers using this type of distribution system has been growing in the UK. The paper shows the applicability of simulation to demonstrate changes in overall delivery policy to these customers. Design/methodology/approach – A case-based research method was chosen with the aim to provide an exemplar of practice and test the proposition that simulation can be used as a tool to investigate changes in delivery policy. Findings – The results indicate the potential improvement in delivery performance, specifically in meeting timed delivery performance, that could be made by having separate retail and non-retail delivery runs from the spoke terminal to the customer. Research limitations/implications – The simulation study does not attempt to generate a vehicle routing schedule but demonstrates the effects of a change on delivery performance when comparing delivery policies. Practical implications – Scheduling and spreadsheet software are widely used and provide useful assistance in the design of delivery runs and the allocation of staff to those delivery runs. This paper demonstrates to managers the usefulness of investigating the efficacy of current design rules and presents simulation as a suitable tool for this analysis. Originality/value – A simulation model is used in a novel application to test a change in delivery policy in response to a changing delivery profile of increased retail deliveries.

Implementation of a machine tool performance measurement and diagnostic system and its impact on parts verification

Five axis machine tools are increasing and becoming more popular as customers demand more complex machined parts. In high value manufacturing, the importance of machine tools in producing high accuracy products is essential. High accuracy manufacturing requires producing parts in a repeatable manner and precision in compliance to the defined design specifications. The performance of the machine tools is often affected by geometrical errors due to a variety of causes including incorrect tool offsets, errors in the centres of rotation and thermal growth. As a consequence, it can be difficult to produce highly accurate parts consistently. It is, therefore, essential to ensure that machine tools are verified in terms of their geometric and positioning accuracy. When machine tools are verified in terms of their accuracy, the resulting numerical values of positional accuracy and process capability can be used to define design for verification rules and algorithms so that machined parts can be easily produced without scrap and little or no after process measurement. In this paper the benefits of machine tool verification are listed and a case study is used to demonstrate the implementation of robust machine tool performance measurement and diagnostics using a ballbar system.

Classifier PGN: Classification with High Confidence Rules

ACM Computing Classification System (1998): H.2.8, H.3.3.

Public policy and electrical-grid sector innovation

Purpose – This paper aims to investigate the manner in which technological innovation in the European electrical-grid sector has developed by focusing, in particular, on the effect of public policy on innovation. To achieve this aim, this paper highlights how technological innovation and development progressed from the 1960s to the 1980s, and contrasts this period with the deregulated/privatization environment. Design/methodology/approach – The paper is based on a series of in-depth multiple company case studies of grid companies, some of their suppliers and other actors in their broader business network. Empirical data were collected through 55 interviews. Findings – The authors find that a phase of mutual collaboration was encouraged in the first period, which led to strong technological innovation with a focus on product quality and the development of functionality. Buyers played a pivotal role in the development of products and posed technical requirements. In contrast, the current role of the buyer has transformed principally into one of evaluating competing bids for specific projects. Today, buyers face increasing pressure to substantially lower CO2 emissions and transform the energy grid system. These goals are difficult to achieve without a new way of thinking about innovation. Research limitations/implications – Models to achieve innovation must not only focus on individual research projects; instead, the innovation should be factored into normal business dealings in the supply chain. Practical implications – We propose that policymakers and regulators need to: accommodate for innovation and address the collaborative elements of innovation when developing policies and regulations. Furthermore, regulators have the option of either developing a strategic vision for the electrical-grid network or incorporating sustainability into the evaluation of electrical grids and, thus, consumers’ willingness to pay. Originality/value – This paper makes a distinctive contribution in the area of innovation for electrical grids. Our paper shows how innovation and the development of new technology for electrical grids changed over time. Furthermore, this paper describes the energy sector in terms of a business network comprising the different actors involved in innovation and development and, thus, their role in the energy supply chain.

The role of law and ethics in developing business management as a profession

Currently, business management is far from being recognised as a profession. This paper suggests that a professional spirit should be developed which could function as a filter of commercial reasoning. Broadly, management will not be organised within the framework of a well-established profession unless formal knowledge, licensing, professional autonomy and professional codes of conduct are developed sufficiently. In developing business management as a profession, law may play a key role. Where the idea is that business management should be more professsionalised, managers must show that they are willing to adopt ethical values, while arriving at business decisions. The paper argues that ethics cannot survive without legal regulation, which, in turn, will not be supported by law unless lawyers can find alternative solutions to the large mechanisms of the official society, secured by the monopolised coercion of the nation state. From a micro perspective of law and business ethics, communities can be developed with their own conventions, rules and standards that are generated and sanctioned within the boundaries of the communities themselves.

Fiscal and Monetary Institutions in Central, Eastern and South-Eastern European Countries

This paper studies the role of fiscal and monetary institutions in macroeconomic stability and budgetary control in central, eastern and south-eastern European countries (CESEE) in comparison with other OECD countries. CESEE countries tend to grow faster and have more volatile output than non-CESEE OECD countries, which has implications for macroeconomic management: better fiscal and monetary institutions are needed to avoid pro-cyclical policies. The paper develops a Budgetary Discipline Index to assess whether good fiscal institutions underpin good fiscal outcomes. Even though most CESEE countries have low scores, the debt/GDP ratios declined before the crisis. This was largely the consequence of a very favourable relationship between the economic growth rate and the interest rate, but such a favourable relationship is not expected in the future. Econometric estimations confirm that better monetary institutions reduce macroeconomic volatility and that countries with better budgetary procedures have better fiscal outcomes. All these factors call for improved monetary institutions, stronger fiscal rules and better budgetary procedures in CESEE countries.

Schizophrenic public administration reform in Hungary. Tension between anti-NPM systemic and pro-NPM organizational reforms

The aim of the paper is to highlight the main characteristics of the recent Hungarian public administration reform, as well as to reveal the inconsistent nature of some of its elements and to describe the connected risks. The starting point of the article is the Magyary Zoltán public administration development programme. The reform steps are compared to the ideal type NPM approach. The Hungarian public administration reform can be characterized by strong centralization and the revitalization of Hungarian anti-liberal traditions at macro level, and by the support of the enhancement of market rules and management at micro level.