Estructura computacional i aplicacions de la semblança molecular quàntica

La tesis tracta diferents aspectes relacionats amb el càlcul de la semblança quàntica, així com la seva aplicació en la racionalització i predicció de l'activitat de fàrmacs. Es poden destacar dos progressos importants en el desenvolupament de noves metodologies que faciliten el càlcul de les mesures de semblança quàntica. En primer lloc, la descripció de les molècules mitjançant les funciones densitat aproximades PASA (Promolecular Atomic Shell Approximation) ha permès descriure amb suficient precisió la densitat electrònica dels sistemes moleculars analitzats, reduint substancialment el temps de càlcul de les mesures de semblança. En segon lloc, el desenvolupament de tècniques de superposició molecular específiques de les mesures de semblança quàntica ha permès resoldre el problema de l'alineament en l'espai dels compostos comparats. El perfeccionament d'aquests nous procediments i algoritmes matemàtics associats a les mesures de semblança molecular quàntica, ha estat essencial per poder progressar en diferents disciplines de la química computacional, sobretot les relacionades amb les anàlisis quantitatives entre les estructures moleculars i les seves activitats biològiques, conegudes amb les sigles angleses QSAR (Quantitative Structure-Activity Relationships). Precisament en l'àrea de les relacions estructura-activitat s'han presentat dues aproximacions fonamentades en la semblança molecular quàntica que s'originen a partir de dues representacions diferents de les molècules. La primera descripció considera la densitat electrònica global de les molècules i és important, entre altres, la disposició dels objectes comparats en l'espai i la seva conformació tridimensional. El resultat és una matriu de semblança amb les mesures de semblança de tots els parells de compostos que formen el conjunt estudiat. La segona descripció es fonamenta en la partició de la densitat global de les molècules en fragments. S'utilitzen mesures d'autosemblança per analitzar els requeriments bàsics d'una determinada activitat des del punt de vista de la semblança quàntica. El procés permet la detecció de les regions moleculars que són responsables d'una alta resposta biològica. Això permet obtenir un patró amb les regions actives que és d'evident interès per als propòsits del disseny de fàrmacs. En definitiva, s'ha comprovat que mitjançant la simulació i manipulació informàtica de les molècules en tres dimensions es pot obtenir una informació essencial en l'estudi de la interacció entre els fàrmacs i els seus receptors macromoleculars.

Gold mining in Ghana's forest reserves: a report on the current debate

This paper examines the debate surrounding a recent decision made by the Ghanaian government to permit gold exploration - and potentially, mining - in 'protected' forest reserves. In 2001, four mining companies were awarded mineral exploration concessions in forested regions of the country, and have since put forward applications to mine for gold. Notwithstanding the sharp divide in opinion on the issue, the continued uncertainty surrounding the implications of the proposed activities makes further research on the ground imperative in the short term. Work aiming to elicit indigenous perspectives on the projects, as well as research that facilitates dialogue between and/or among stakeholder parties, should be prioritized.

Contextualist research: Iterating between methods while following an empirically grounded approach

An alternative approach to research is described that has been developed through a succession of significant construction management research projects. The approach follows the principles of iterative grounded theory, whereby researchers iterate between alternative theoretical frameworks and emergent empirical data. Of particular importance is an orientation toward mixing methods, thereby overcoming the existing tendency to dichotomize quantitative and qualitative approaches. The approach is positioned against the existing contested literature on grounded theory, and the possibility of engaging with empirical data in a “theory free” manner is discounted. Emphasis instead is given to the way in which researchers must be theoretically sensitive as a result of being steeped in relevant literatures. Knowledge of existing literatures therefore shapes the initial research design; but emergent empirical findings cause fresh theoretical perspectives to be mobilized. The advocated approach is further aligned with notions of knowledge coproduction and the underlying principles of contextualist research. It is this unique combination of ideas which characterizes the paper's contribution to the research methodology literature within the field of construction management. Examples are provided and consideration is given to the extent to which the emergent findings are generalizable beyond the specific context from which they are derived.

Theorizing Literacy, Politics and Social Process: revisiting Maktab literacy in Rian in search of a paradigm

Literacy as a social practice is integrally linked with social, economic and political institutions and processes. As such, it has a material base which is fundamentally constituted in power relations. Literacy is therefore interwoven with the text and context of everyday living in which multi-levelled meanings are organically produced at both individual and societal level. This paper argues that if language thus mediates social reality, then it follows that literacy defined as a social practice cannot really be addressed as a reified, neutral activity but that it should take account of the social, cultural and political processes in which literacy practices are embedded. Drawing on the work of key writers within the field, the paper foregrounds the primary role of the state in defining the forms and levels of literacy required and made available at particular moments within society. In a case-study of the social construction of literacy meanings in pre-revolutionary Iran, it explores the view that the discourse about societal literacy levels has historically constituted a key terrain in which the struggle for control over meaning has taken place. This struggle, it is argued, sets the interests of the state to maintain ideological and political control over the production of knowledge within the culture and society over and against the needs identified by the individual for personal development, empowerment and liberation. In an overall sense, the paper examines existing theoretical perspectives on societal literacy programmes in terms of the scope that they provide for analyses that encompass the multi-levelled power relations that shape and influence dominant discourses on the relative value of literacy for both the individual and society

The Mathematics of Control Theory

This text contains papers presented at the Institute of Mathematics and its Applications Conference on Control Theory, held at the University of Strathclyde in Glasgow. The contributions cover a wide range of topics of current interest to theoreticians and practitioners including algebraic systems theory, nonlinear control systems, adaptive control, robustness issues, infinite dimensional systems, applications studies and connections to mathematical aspects of information theory and data-fusion.

On a stochastic Trotter formula with application to spontaneous localization models

We consider the relation between so called continuous localization models—i.e. non-linear stochastic Schrödinger evolutions—and the discrete GRW-model of wave function collapse. The former can be understood as scaling limit of the GRW process. The proof relies on a stochastic Trotter formula, which is of interest in its own right. Our Trotter formula also allows to complement results on existence theory of stochastic Schrödinger evolutions by Holevo and Mora/Rebolledo.

Assessing the impact of occupant behaviour on the electricity consumption for lighting and small power in office buildings

Lighting and small power will typically account for more than half of the total electricity consumption in an office building. Significant variations in electricity used by different tenants suggest that occupants can have a significant impact on the electricity demand for these end-uses. Yet current modelling techniques fail to represent the interaction between occupant and the building environment in a realistic manner. Understanding the impact of such behaviours is crucial to improve the methodology behind current energy modelling techniques, aiming to minimise the significant gap between predicted and in-use performance of buildings. A better understanding of the impact of occupant behaviour on electricity consumption can also inform appropriate energy saving strategies focused on behavioural change. This paper reports on a study aiming to assess the intent of occupants to switch off lighting and appliances when not in use in office buildings. Based on the Theory of Planned Behaviour, the assessment takes the form of a questionnaire and investigates three predictors to behaviour individually: 1) behavioural attitude; 2) subjective norms; 3) perceived behavioural control. The paper details the development of the assessment procedure and discusses preliminary findings from the study. The questionnaire results are compared against electricity consumption data for individual zones within a multi-tenanted office building. Initial results demonstrate a statistically significant correlation between perceived behavioural control and energy consumption for lighting and small power

Legal outlier, again? U.S. felon suffrage: comparative and international human rights perspectives

The judiciousness of American felon suffrage policies has long been the subject of scholarly debate, not least due to the large number of affected Americans: an estimated 5.3 million citizens are ineligible to vote as a result of a criminal conviction. This article offers comparative law and international human rights perspectives and aims to make two main contributions to the American and global discourse. After an introduction in Part I, Part II offers comparative law perspectives on challenges to disenfranchisement legislation, juxtaposing U.S. case law against recent judgments rendered by courts in Canada, South Africa, Australia, and by the European Court of Human Rights. The article submits that owing to its unique constitutional stipulations, as well as to a general reluctance to engage foreign legal sources, U.S. jurisprudence lags behind an emerging global jurisprudential trend that increasingly views convicts’ disenfranchisement as a suspect practice and subjects it to judicial review. This transnational judicial discourse follows a democratic paradigm and adopts a “residual liberty” approach to criminal justice that considers convicts to be rights-holders. The discourse rejects regulatory justifications for convicts’ disenfranchisement, and instead sees disenfranchisement as a penal measure. In order to determine its suitability as a punishment, the adverse effects of disenfranchisement are weighed against its purported social benefits, using balancing or proportionality review. Part III analyzes the international human rights treaty regime. It assesses, in particular, Article 25 of the International Covenant on Civil and Political Rights (“ICCPR”), which proclaims that “every citizen” has a right to vote without “unreasonable restrictions.” The analysis concludes that the phrase “unreasonable restrictions” is generally interpreted in a manner which tolerates certain forms of disenfranchisement, whereas other forms (such as life disenfranchisement) may be incompatible with treaty obligations. This article submits that disenfranchisement is a normatively flawed punishment. It fails to treat convicts as politically-equal community members, degrades them, and causes them grave harms both as individuals and as members of social groups. These adverse effects outweigh the purported social benefits of disenfranchisement. Furthermore, as a core component of the right to vote, voter eligibility should cease to be subjected to balancing or proportionality review. The presumed facilitative nature of the right to vote makes suffrage less susceptible to deference-based objections regarding the judicial review of legislation, as well as to cultural relativity objections to further the international standardization of human rights obligations. In view of this, this article proposes the adoption of a new optional protocol to the ICCPR proscribing convicts’ disenfranchisement. The article draws analogies between the proposed protocol and the ICCPR’s “Optional Protocol Aiming at the Abolition of the Death Penalty.” If adopted, the proposed protocol would strengthen the current trajectory towards expanding convicts’ suffrage that emanates from the invigorated transnational judicial discourse.

A mathematical approach to chemical equilibrium theory for gaseous systems—I: theory

Equilibrium theory occupies an important position in chemistry and it is traditionally based on thermodynamics. A novel mathematical approach to chemical equilibrium theory for gaseous systems at constant temperature and pressure is developed. Six theorems are presented logically which illustrate the power of mathematics to explain chemical observations and these are combined logically to create a coherent system. This mathematical treatment provides more insight into chemical equilibrium and creates more tools that can be used to investigate complex situations. Although some of the issues covered have previously been given in the literature, new mathematical representations are provided. Compared to traditional treatments, the new approach relies on straightforward mathematics and less on thermodynamics, thus, giving a new and complementary perspective on equilibrium theory. It provides a new theoretical basis for a thorough and deep presentation of traditional chemical equilibrium. This work demonstrates that new research in a traditional field such as equilibrium theory, generally thought to have been completed many years ago, can still offer new insights and that more efficient ways to present the contents can be established. The work presented here can be considered appropriate as part of a mathematical chemistry course at University level.

Artefact-oriented business process modelling: an ontological dependency approach

Business process modelling can help an organisation better understand and improve its business processes. Most business process modelling methods adopt a task- or activity-based approach to identifying business processes. Within our work, we use activity theory to categorise elements within organisations as being either human beings, activities or artefacts. Due to the direct relationship between these three elements, an artefact-oriented approach to organisation analysis emerges. Organisational semiotics highlights the ontological dependency between affordances within an organisation. We analyse the ontological dependency between organisational elements, and therefore produce the ontology chart for artefact-oriented business process modelling in order to clarify the relationship between the elements of an organisation. Furthermore, we adopt the techniques from semantic analysis and norm analysis, of organisational semiotics, to develop the artefact-oriented method for business process modelling. The proposed method provides a novel perspective for identifying and analysing business processes, as well as agents and artefacts, as the artefact-oriented perspective demonstrates the fundamental flow of an organisation. The modelling results enable an organisation to understand and model its processes from an artefact perspective, viewing an organisation as a network of artefacts. The information and practice captured and stored in artefact can also be shared and reused between organisations that produce similar artefacts.

The influence of system designer intention over collaborative tagging. an analysis of tagging behaviour in CiteULike and Delicious

Tagging provides support for retrieval and categorization of online content depending on users' tag choice. A number of models of tagging behaviour have been proposed to identify factors that are considered to affect taggers, such as users' tagging history. In this paper, we use Semiotics Analysis and Activity theory, to study the effect the system designer has over tagging behaviour. The framework we use shows the components that comprise the tagging system and how they interact together to direct tagging behaviour. We analysed two collaborative tagging systems: CiteULike and Delicious by studying their components by applying our framework. Using datasets from both systems, we found that 35% of CiteULike users did not provide tags compared to only 0.1% of Delicious users. This was directly linked to the type of tools used by the system designer to support tagging.