WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets.

BackgroundSharing sets of chemical data (e.g., chemical properties, docking scores, etc.) among collaborators with diverse skill sets is a common task in computer-aided drug design and medicinal chemistry. The ability to associate this data with images of the relevant molecular structures greatly facilitates scientific communication. There is a need for a simple, free, open-source program that can automatically export aggregated reports of entire chemical data sets to files viewable on any computer, regardless of the operating system and without requiring the installation of additional software.ResultsWe here present a program called WebChem Viewer that automatically generates these types of highly portable reports. Furthermore, in designing WebChem Viewer we have also created a useful online web application for remotely generating molecular structures from SMILES strings. We encourage the direct use of this online application as well as its incorporation into other software packages.ConclusionsWith these features, WebChem Viewer enables interdisciplinary collaborations that require the sharing and visualization of small molecule structures and associated sets of heterogeneous chemical data. The program is released under the FreeBSD license and can be downloaded from http://nbcr.ucsd.edu/WebChemViewer. The associated web application (called "Smiley2png 1.0") can be accessed through freely available web services provided by the National Biomedical Computation Resource at http://nbcr.ucsd.edu

Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets

We present a new class of boron sheets, composed of triangular and hexagonal motifs, that are more stable than structures considered to date and thus are likely to be the precursors of boron nanotubes. We describe a simple and clear picture of electronic bonding in boron sheets and highlight the importance of three-center bonding and its competition with two-center bonding, which can also explain the stability of recently discovered boron fullerenes. Our findings call for reconsideration of the literature on boron sheets, nanotubes, and clusters.Comment: 4 pages, 4 figures, 1 tabl

Schools and their communities: pupil and teacher perceptions of community action

In England over the last two decades, there has been a growing interest in the role of English schools in developing, facilitating and supporting young people’s community participation. A number of policy initiatives have sought to build the capacity and opportunities for youth participation. Research suggests, however, that pupils and schools are often prohibited by significant barriers from becoming involved with community activities, particularly those which might occur beyond the school environment itself. In March 2010 the UK Labour government launched a Youth Community Action initiative for England, piloted across five local authorities, which aimed to involve young people of 14-16 years-of-age in community action. Following the UK general election in May 2010, the Conservative-Liberal Democrat coalition government terminated these pilots but was quick to announce the launch and piloting of a National Citizen Service for 16-19 year olds in England. Purpose Drawing on research conducted with participants in one Youth Community Action pilot project, the aim of this study was to explore the perceptions and understandings of young people regarding their involvement in community action activities and how this compared to the perceptions and understandings of the teachers responsible for co-ordinating such activities. Sample In the final synthesis, the sample comprised 614 pupil questionnaires, representing a response rate of 24 percent of the pupils in the 9 participating schools. 11 semi-structured interviews and one focus group interview were conducted with pupils in 6 of the schools, with a further 8 semi-structured interviews conducted with teachers in these 6 schools. Design and methods A questionnaire was administered to pupils participating in the Youth Community Action pilot, enabling an exploration of self-reported behavioural attitudes and perceptions. The data collected was analysed thematically, with an identification of common themes in responses. In addition, factor analysis and a series of Chi² tests of association were carried out. The use of semi-structured interviews, the data from which were analysed thematically, enabled a qualitative exploration of pupils’ and teachers’ self-reported perceptions of community action activities. Results The findings of our questionnaires report that those pupils who know more about their local neighbourhood and community are likely to report greater levels of concern for what happens within it. This suggests that pupils’ learning about their neighbourhoods and community is likely to be beneficial toward developing affective attachments to them. For the pupils in our data-set, simply possessing pro-social behaviours and attitudes was not a sufficient or necessary condition for their community awareness and involvement. It suggests that, at least for a notable number of pupils, active engagement in the community requires cultivation and learning beyond pro-social behaviours. The semi-structured interviews report that pupils identify the school as the key source of information about community engagement opportunities, but also indicate that there is a marked difference in the activities which teachers identify their pupils as having undertaken, and the ability of pupils to vocalise these themselves. A further notable finding was a focus on the practical (time, distance, age-constraints) and social (peer-pressure) barriers to community action activities to the exclusion of specifically educational (lack of understanding and skills) barriers. Conclusions Results from this study suggest that schools represent an important source for pupils’ community involvement, but that in our sample pupils often lack the vocabulary with which to explain the extent and nature of such engagement. Pupils and teachers identify a range of barriers to and benefits of community involvement, but these do not include a lack of understanding or skills. The research raises important questions in the context of recent policy trends in England

Genetic aspects of the biodiversity of rangeland plants

Biodiversity is the variety of life and its processes. Diversity cannot be described unless the differences between organisms can be detected and measured. The concept of genetic diversity is usually confined to individual organisms, populations, and species and may be considered as heritable differences among taxa capable of gene exchange. New macromolecular methods together with traditional morphological, cytogenetic, hybridization, and breeding-system analytical methods are providing greater detail that allows a finer resolution of genetic diversity. Rangeland plant biodiversity studies of shrub, forb, grass, and tree taxa are demonstrating genetic diversity data available from rangelands and, in general, rangeland plant genetic diversity studies are in the beginning stages. The influences of past climatic changes on plant genetic diversity studies are in the beginning stages. The influences of past climatic changes on plant genetic diversity are also only just beginning to be understood. Both conservation and use of rangeland plant resources have genetic bases. Genetic diversity studies are important for discovering and documenting the sources and patterns of variation. That information is vital if genetic diversity is to be protected and preserved so that rangeland plant resources can be effectively used and sustained to maintain future options

Novel cruzain inhibitors for the treatment of Chagas' disease.

The protozoan parasite Trypanosoma cruzi, the etiological agent of Chagas' disease, affects millions of individuals and continues to be an important global health concern. The poor efficacy and unfavorable side effects of current treatments necessitate novel therapeutics. Cruzain, the major cysteine protease of T. cruzi, is one potential novel target. Recent advances in a class of vinyl sulfone inhibitors are encouraging; however, as most potential therapeutics fail in clinical trials and both disease progression and resistance call for combination therapy with several drugs, the identification of additional classes of inhibitory molecules is essential. Using an exhaustive virtual-screening and experimental validation approach, we identify several additional small-molecule cruzain inhibitors. Further optimization of these chemical scaffolds could lead to the development of novel drugs useful in the treatment of Chagas' disease

Evaluation of Surface State Mediated Charge Recombination in Anatase and Rutile TiO2

In nanostructured thin films, photogenerated charge carriers can access the surface more easily than in dense films and thus react more readily. However, the high surface area of these films has also been associated with enhanced recombination losses via surface states. We herein use transient absorption spectroscopy to compare the ultrafast charge carrier kinetics in dense and nanostructured TiO2 films for its two most widely used polymorphs: anatase and rutile. We find that nanostructuring does not enhance recombination rates on ultrafast timescales, indicating that surface state mediated recombination is not a key loss pathway for either TiO2 polymorph. Rutile shows faster, and less intensity-dependent recombination than anatase, which we assign to its higher doping density. For both polymorphs, we conclude that bulk rather than surface recombination is the primary determinant of charge carrier lifetime

Dual PI3K/mTOR Inhibition with BEZ235 Augments the Therapeutic Efficacy of Doxorubicin in Cancer without Influencing Cardiac Function

Cancer continues to be a leading cause death in the United States despite improved treatments. Cancerous lesions form after acquiring oncogenic driver mutations or losing tumor suppressor function in normal cells. Traditional therapies have included use of genotoxic substances that take advantage of the increased growth rate and loss of tumor suppressor function to cause cell death. One such drug is the anthracycline antibiotic doxorubicin (DOX). DOX interchelates into DNA and disrupts transcriptional machinery while also poisoning topoisomerase II. This results in single and double stranded DNA breaks, which if severe enough leads to either necrotic or apoptotic cell death. DOX has been very effective at treating several different cancers and is still widely used today however its clinical use is limited due to cumulative dose dependent cardiotoxicity. Therefore, combination therapy targeting survival pathways is utilized to minimize the cumulative dose of DOX without ameliorating its anti-tumor effects. We investigated the potential anti-cancer effects of combining the dual PI3K/mTOR inhibitor, BEZ235 (BEZ), with DOX in pancreatic, breast and other cancer cells lines as well as its associated effects on the heart. Our results showed that co-treatment of BEZ with DOX increased apoptosis in a manner that was dependent on inhibition of the AKT survival pathway. Moreover, BEZ co-treatment with DOX had additive effects towards cell viability while it significantly enhanced necrotic cell death compared to either drug alone. Furthermore, we observed that physiological concentrations of BEZ inhibited ABCB1 efflux resulting in increased intracellular accumulation of DOX, which led to increased DNA damage. In addition, BEZ in combination with gemcitabine (Gem) reduced cell proliferation but did not enhance necrosis or apoptosis. Treatment with BEZ and DOX in mice bearing tumor xenographs reduced tumor growth as compared to BEZ, DOX or Gem. Moreover, BEZ reduced DOX toxicity in rat myoblast cells and did not potentiate the effects of DOX in tumor-bearing mice. We propose that combining BEZ with DOX could be a novel therapeutic approach for the treatment of patients with cancer in the hope of improving the prognosis of this deadly disease

Concurrent validity of the narrow-band and broad band intellectual scales of the personality inventory for children within a preschool population.

Dept. of Psychology. Paper copy at Leddy Library: Theses & Major Papers - Basement, West Bldg. / Call Number: Thesis1983 .D877. Source: Masters Abstracts International, Volume: 40-07, page: . Thesis (M.A.)--University of Windsor (Canada), 1983