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.

Good practice guide in learning and teaching

This is the second edition of our Aston Business School (ABS) Good Practice Guide and the enthusiasm of the contributors appears undiminished. I am again reminded that I work with a group of very committed, dedicated and professional colleagues. Once again this publication is produced to celebrate and promote good teaching across the School and to offer encouragement to those imaginative and innovative staff who continue to wish to challenge students to learn to maximum effect. It is hoped that others will pick up some good ideas from the articles contained in this volume. Contributors to this Guide were not chosen because they are the best teachers in the School, although they are undoubtedly all amongst my colleagues who are exponents of enthusiastic and inspiring approaches to learning. The Quality Unit approached these individuals because they declared on their Annual Module Reflection Forms that they were doing something interesting and worthwhile which they thought others might find useful. Amongst those reading the Guide I am sure that there are many other individuals who are trying to operate similar examples of good practice in their teaching, learning and assessment methods. I hope that this publication will provoke these people into providing comments and articles of their own and that these will form the basis of next year’s Guide. It may also provoke some people to try these methods in their own teaching. The themes of the articles this year can be divided into two groups. The first theme is the quest to help students to help themselves to learn via student-run tutorials, surprise tests and mock examinations linked with individual tutorials. The second theme is making learning come to life in exciting practical ways by, for example, hands-on workshops and simulations, story telling, rhetorical questioning and discussion groups. A common theme is one of enthusiasm, reflection and commitment on behalf of the lecturers concerned. None of the approaches discussed in this publication are low effort activities on the part of the facilitator, but this effort is regarded as worthwhile as a means of creating greater student engagement. As Biggs (2003)[1] says, in his similarly inspiring way, students learn more the less passive they are in their learning. (Ref). The articles in this publication bear witness of this and much more. Since last year Aston Business School has launched its Research Centre in Higher Education Learning and Management (HELM) which is another initiative to promote excellent learning and teaching. Even before this institution has become fully operational, at least one of the articles in this publication has seen the light of day in the research arena and at least two others are ripe for dissemination to a wider audience via journal publication. More news of our successes in this activity will appear in next year’s edition. May I thank the contributors for taking time out of their busy schedules to write the articles this summer, and to Julie Green who runs the ABS Quality Unit, for putting our diverse approaches into a coherent and publishable form and for chasing us when we have needed it! I would also like to thank Ann Morton and her colleagues in the Centre for Staff Development who have supported this publication. During the last year the Centre has further stimulated the learning and teaching life of the School (and the wider University) via their Learning and Teaching Week and sponsorship of Teaching Quality Enhancement Fund (TQEF) projects. Pedagogic excellence is in better health at Aston than ever before – long may this be because this is what life in HE should be about.

A variational approach to learning curves

We combine the replica approach from statistical physics with a variational approach to analyze learning curves analytically. We apply the method to Gaussian process regression. As a main result we derive approximative relations between empirical error measures, the generalization error and the posterior variance.

A virtual learning environment for operations management:Assessing the student's perspective

This paper describes a project aimed at assessing the experience of a virtual learning environment (VLE) among students studying courses in operations management. The project was supported by the Higher Education Funding Council for England (HEFCE) under its Teaching Quality Enhancement Fund (TQEF). The main aim of the project was through the use of a questionnaire to establish the student experience of using a VLE through an examination of the learning and technical features which they encountered. The study also examines the approaches to learning adopted by the students, through the inclusion of a shortened version of the approaches and study skills inventory for students (ASSIST) which the students were asked to complete.

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.