Computer-Aided Chemistry at Surrey — the way ahead

This article describes the objectives and rationale of the degree course in Computer-Aided Chemistry at the University of Surrey. The course, which is the first of its kind, represents a sharp break with the past in that industry was intimately involved in the early stages of the planning as well as providing subsequent support; furthermore, much of the teaching is done via a workshop approach. The course aims to produce high-calibre chemists, particularly of the analytical kind, with a firm foundation in computing and having benefited from the close collaboration and cooperation of industry

The Influence of Sequence Variability and Dimerization on Mannose Binding in Monocot Mannose Binding Lectins

Abstract Motivation. A model of the lectin from Aloe arborescens was built by homology modeling. Docking studies with mannose were performed on this model and the known crystal structures of monocot mannose binding lectins from snowdrop and garlic. On the basis of these results association of monomers to form dimers is found to be necessary for successful binding of mannose by site III of these lectins, by providing the fourth strand of the -sheet that is a supporting edge for the site. From an analysis of the carbohydrate binding sites (I, II and III) of the above lectins and the docking studies, the mannose binding site I of aloe lectin is predicted to retain the ability to bind mannose with all of the key residues involved in binding unchanged. Site II and III lose residues specific for hydrogen bonding and are predicted to be unable to bind mannose. Aloe lectin monomers are shown to be able to associate as dimers but docking is still unsuccessful in site III. Method. Protein homology modeling and AutoDock docking studies were used in this study. Results. A homology model of aloe lectin was created by both manual and automatic methods and its ability to bind the natural substrate mannose was assessed by docking studies using the genetic algorithm approach in the AutoDock program. The results of the docking studies were correlated with those on lectins for which X-ray crystal data is known and rationalized in terms of specific mutations in the aloe lectin binding sites. Conclusions. Aloe lectin is predicted to be able to bind mannose in its site I binding site, unable to bind in site II because of key residue mutations and also unable to bind in site III

Bone density and depression in premenopausal South African women: a pilot study

Objective: It is posited that the effect of depression on BMD is dependent on the severity of depression. Conflicting evidence exists regarding this possible association. This study investigated the association between depression and low bone mineral density (BMD). Methods: The hypothesis was investigated in a random sample of volunteers (n=40) and in premenopausal female psychiatric patients (n=5) diagnosed with recurrent severe major depression. The outcome measures were BMD (DEXA); depression (Beck Depression Inventory and Psychological General Well-being Scale) and 24-hour saliva cortisol levels (ELISA). In a comparison of women (4 of the 40 i.e. “control” subjects) with negligible symptoms of depression and the five patients with severe recurrent major depression- BMD, depression, saliva cortisol and bone turnover markers were measured and compared. Pro-inflammatory status (IL-1 and TNF-alpha) was investigated in the psychiatric patients only. Results: In the random – non clinical - sample of women (n=40), 26 exhibited normal BMD and 14 exhibited low BMD. Depressive symptoms and cortisol levelswere not significantly different between these two groups. Women with severe recurrent major depression(n=5) exhibited lower median BMD T-scores, higher overall bone turnover and higher 24-hour cortisol levels compared to “control” subjects (n=4). The psychiatric patients also exhibited elevated IL-1 levels. Conclusion: The effect of depression on BMD may be dependent on the depression severity. IL-1 and cortisol are possible mediators in depression-induced BMD loss.Key words: Bone mineral density; Cortisol; Depression; Pro-inflammatory cytokine

Erasing diffraction orders: Opal versus Langmuir-Blodgett colloidal crystals

The optical transmission of photonic crystals self-assembled from colloidal nanospheres in opals and assembled from two-dimensional colloidal crystals in a periodic stack by the Langmuir-Blodgett technique has been compared. Elimination of all related zero order diffraction resonances other than that from growth planes and broadening and deepening of the remaining one-dimensional diffraction resonance have been observed for samples prepared by the Langmuir-Blodgett approach, which are explained in terms of the partial disorder of a crystal lattice. (c) 2007 American Institute of Physics.(DOI:10.1063/1.2714198

Statistical-mechanical theory of ultrasonic absorption in molecular liquids

We present results of theoretical description of ultrasonic phenomena in molecular liquids. In particular, we are interested in the development of microscopical, i.e., statistical-mechanical framework capable to explain the long living puzzle of the excess ultrasonic absorption in liquids. Typically, ultrasonic wave in a liquid can be generated by applying the periodically alternating external pressure with the angular frequency that corresponds to the ultrasound. If the perturbation introduced by such process is weak - its statistical-mechanical treatment can be done with the use of the linear response theory. We treat the liquid as a system of interacting sites, so that all the response/aftereffect functions as well as the energy dissipation and generalized (wave-vector and frequency dependent) ultrasonic absorption coefficient are obtained in terms of familiar site-site static and time correlation functions such as static structure factors or intermediate scattering functions. To express the site-site intermediate scattering functions we refer to the site-site memory equations in the mode-coupling approximation for the first-order memory kernels, while equilibrium properties such as site-site static structure factors, direct and total correlation functions are deduced from the integral equation theory of molecular liquids known as RISM or one of its generalizations. All the formalism is phrased in a general manner, hence the obtained results are expected to work for arbitrary type of molecular liquid including simple, ionic, polar, and non-polar liquids.Comment: 14 pages, 1 eps-figure, RevTeX4-forma

Determinants of adults' intention to vaccinate against pandemic swine flu

This article has been made available through the Brunel Open Access Publishing Fund.This article has been made available through the Brunel Open Access Publishing Fund.Background: Vaccination is one of the cornerstones of controlling an influenza pandemic. To optimise vaccination rates in the general population, ways of identifying determinants that influence decisions to have or not to have a vaccination need to be understood. Therefore, this study aimed to predict intention to have a swine influenza vaccination in an adult population in the UK. An extension of the Theory of Planned Behaviour provided the theoretical framework for the study. Methods: Three hundred and sixty two adults from the UK, who were not in vaccination priority groups, completed either an online (n = 306) or pen and paper (n = 56) questionnaire. Data were collected from 30th October 2009, just after swine flu vaccination became available in the UK, and concluded on 31st December 2009. The main outcome of interest was future swine flu vaccination intentions. Results: The extended Theory of Planned Behaviour predicted 60% of adults’ intention to have a swine flu vaccination with attitude, subjective norm, perceived control, anticipating feelings of regret (the impact of missing a vaccination opportunity), intention to have a seasonal vaccine this year, one perceived barrier: “I cannot be bothered to get a swine flu vaccination” and two perceived benefits: “vaccination decreases my chance of getting swine flu or its complications” and “if I get vaccinated for swine flu, I will decrease the frequency of having to consult my doctor,” being significant predictors of intention. Black British were less likely to intend to have a vaccination compared to Asian or White respondents. Conclusions: Theoretical frameworks which identify determinants that influence decisions to have a pandemic influenza vaccination are useful. The implications of this research are discussed with a view to maximising any future pandemic influenza vaccination uptake using theoretically-driven applications.This article is available through the Brunel Open Access Publishing Fund

Engaging with issues of emotionality in mathematics teacher education for social justice

This article focuses on the relationship between social justice, emotionality and mathematics teaching in the context of the education of prospective teachers of mathematics. A relational approach to social justice calls for giving attention to enacting socially-just relationships in mathematics classrooms. Emotionality and social justice in teaching mathematics variously intersect, interrelate or interweave. An intervention, usng creative action methods, with a cohort of prospective teachers addressing these issues is described to illustrate the connection between emotionality and social justice in the context of mathematics teacher education. Creative action methods involve a variety of dramatic, interactive and experiential tools that can promote personal and group engagement and embodied reflection. The intervention aimed to engage the prospective teachers with some key issues for social justice in mathematics education through dialogue about the emotionality of teaching and learning mathematics. Some of the possibilities and limits of using such methods are considered

A corpus of audio-visual Lombard speech with frontal and profile views

This paper presents a bi-view (front and side) audiovisual Lombard speech corpus, which is freely available for download. It contains 5400 utterances (2700 Lombard and 2700 plain reference utterances), produced by 54 talkers, with each utterance in the dataset following the same sentence format as the audiovisual “Grid” corpus [Cooke, Barker, Cunningham, and Shao (2006). J. Acoust. Soc. Am. 120(5), 2421–2424]. Analysis of this dataset confirms previous research, showing prominent acoustic, phonetic, and articulatory speech modifications in Lombard speech. In addition, gender differences are observed in the size of Lombard effect. Specifically, female talkers exhibit a greater increase in estimated vowel duration and a greater reduction in F2 frequency

Cohort profile: Scottish Health and Ethnicity Linkage Study of 4.65 million people exploring ethnic variations in disease in Scotland

Many countries require health services to show that they are meeting the needs of ethnic minority populations. This requires data on health status, healthcare uptake and outcomes and population denominators. Weaknesses in routine data collection often make such requirements difficult to meet. Routine data sources in Scotland, as in most countries, may not include a patient’s ethnicity. In Scotland, the need for such data is driven by both policy and legislation responding to rapidly increasing ethnic diversity. Fair For All (2003), Scotland’s policy, provides a strategic approach to improve the health of minority ethnic groups. The UK Race Relations (Amendment) Act (2000) placed a duty on public bodies to promote racial equality. These mandates are reflected in guidance on ethnic monitoring. Appropriate service and research is undermined by the lack of data. Ethnic variations occur in all of Scotland’s national health priority areas, including coronary heart disease/stroke, cancer, maternal and child health and mental health. In view of the mismatch between need for and availability of data by ethnic group, Bhopal proposed a demonstration project to explore retrospective approaches. The project tested proposals including name search methods, analyses by country of birth, modelling/extrapolation from other nations’ datasets, and linkage methods. The demonstration project concluded that census health records linkage methods— in the context of this project first mooted by Povey— held most promise. To our knowledge, attempting matching of a national health dataset to a complete national census using demographic identifiers rather than national identity numbers had not been reported though health data linkage is well-established in the UK and internationally, including exploring ethnicity and health