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.

Evaluating approaches to product design and sourcing decisions in multinational companies

Product design and sourcing decisions are among the most difficult and important of all decisions facing multinational manufacturing companies, yet associated decision support and evaluation systems tend to be myopic in nature. Design for manufacture and assembly techniques, for example, generally focuses on manufacturing capability and ignores capacity although both should be considered. Similarly, most modelling and evaluation tools available to examine the performance of various solution and improvement techniques have a narrower scope than desired. A unique collaboration, funded by the US National Science Foundation, between researchers in the USA and the UK currently addresses these problems. This paper describes a technique known as Design For the Existing Environment (DFEE) and an holistic evaluation system based on enterprise simulation that was used to demonstrate the business benefits of DFEE applied in a simple product development and manufacturing case study. A project that will extend these techniques to evaluate global product sourcing strategies is described along with the practical difficulties of building an enterprise simulation on the scale and detail required.

Positive psychology approaches to public services leadership: An introduction to strengths-based leadership

To readers of the popular press, the words ‘positive psychology’ may conjure up images of happiness gurus and people having their feet massaged, their heads resting peacefully on pink, fluffy clouds. But in this article, our aim is to demonstrate how the new science of positive psychology speaks powerfully to - and has much to contribute to - the development of leadership and the practices and processes of organisations, whether in the public or private sectors. Much of our work is concerned with the applications of this new field, and particularly with building strengths-based organisations. A key pillar of this work is around enabling strengths-based leadership, and provides our focus for this article.

Evolving approaches to sovereignty in the French Pacific

This contribution explores notions of sovereignty in the three French territories of the South Pacific: French Polynesia, New Caledonia, and Wallis and Futuna. It also analyses the key nuances and challenges of the transition from aspirations of 'independence' to those of 'shared sovereignty'. From protectorates or colonies to overseas territories (Territoires d'Outre-Mer), these three territories have experienced specific and customised statuses with various degrees of autonomy, all underscoring a fine line between autonomy and sovereignty. Indeed, 'sovereignty' has today become much more synonymous with the concept of 'self-government' or 'large autonomy', as the current situation in French Polynesia demonstrates. Meanwhile, New Caledonia is one step closer to 'full sovereignty', since its actual status includes provisions for a referendum on self-determination between 2014 and 2018. The claim for independence, a characteristic of Kanak and Maohi movements, has become more pragmatically focused, to the extent that considering sovereignty 'in free-association' with France is now a perfectly conceivable option. © 2012 Copyright Taylor and Francis Group, LLC.

Symbiotic approaches to work and technology

Symbiotic design methods aim to take into account technical, social and organizational criteria simultaneously. Over the years, many symbiotic methods have been developed and applied in various countries. Nevertheless, the diagnosis that only technical criteria receive attention in the design of production systems, is still made repeatedly. Examples of symbiotic approaches are presented at three different levels: technical systems, organizations, and the process. From these, discussion points are generated concerning the character of the approaches, the importance of economic motives, the impact of national environments, the necessity of a guided design process, the use of symbiotic methods, and the roles of participants in the design process.

Approaches to issues of job regulation. A study at branch level in a white collar, public sector trade union. Available in 2 volumes.

This study examines the internal dynamics of white collar trade union branches in the public sector. The effects of a number of internal and external factors on branch patterns of action are evaluated. For the purposes of the study branch action is taken to be the approach to issues of job regulation, as expressed along the five dimensions of dependence on the outside trade union, focus in issues adopted, initiation of issues, intensity of action in issue pursuit and representativeness. The setting chosen for the study is four branches drawn from the same geographical area of the National and Local Government Officers Association. Branches were selected to give a variety in industry settings while controlling for the potentially influential variables of branch size, density of trade union membership and possession of exclusive representational rights in the employing organisation. Identical methods of data collection were used for each branch. The principal findings of the study are that the framework of national agreements and industry collective bargaining structures are strongly related to the industrial relations climate in the employing organisation and the structures of representation within the branch. Where agreements and collective bargaining structures formally restrict branch job regulation roles, there is a degree of devolution of bargaining authority from branch level negotiators to autonomous shop stewards at workplace level. In these circumstances industrial relations climate is characterised by a degree of informality in relationships between management and trade union activists. In turn, industrial relations climate and representative structures together with actor attitudes, have strong effects on all dimensions of approach to issues of job regulation.

Protein oxidative modifications:new mass spectrometry approaches to detection in biological samples

In inflammatory diseases, release of oxidants leads to oxidative damage to proteins. The precise nature of oxidative damage to individual proteins depends on the oxidant involved. Chlorination and nitration are markers of modification by the myeloperoxidase-H2O2-Cl- system and nitric oxide-derived oxidants, respectively. Although these modifications can be detected by western blotting, currently no reliable method exists to identify the specific sites damage to individual proteins in complex mixtures such as clinical samples. We are developing novel LCMS2 and precursor ion scanning methods to address this. LC-MS2 allows separation of peptides and detection of mass changes in oxidized residues on fragmentation of the peptides. We have identified indicative fragment ions for chlorotyrosine, nitrotyrosine, hydroxytyrosine and hydroxytryptophan. A nano-LC/MS3 method involving the dissociation of immonium ions to give specific fragments for the oxidized residues has been developed to overcome the problem of false positives from ions isobaric to these immonium ions that exist in unmodified peptides. The approach has proved able to identify precise protein modifications in individual proteins and mixtures of proteins. An alternative methodology involves multiple reaction monitoring for precursors and fragment ions are specific to oxidized and chlorinated proteins, and this has been tested with human serum albumin. Our ultimate aim is to apply this methodology to the detection of oxidative post-translational modifications in clinical samples for disease diagnosis, monitoring the outcomes of therapy, and improved understanding of disease biochemistry.