Construção de modelos de interação in silico e in vitro do inibidor do tipo Kunitz de Adenanthera pavonina L. para as enzimas cisteínicas e serínicas

Serines proteinases inhibitors (PIs) are widely distributed in nature and are able to inhibit both in vitro and in vivo enzymatic activites. Seed PIs in than leguminous are classified in seven families, Bowman-Birk and Kunitz type families that most studied representing an important role in the first line of defense toward insects pests. Some Kunitz type inhibitors possess activities serine and cysteine for proteinases named bifunctional inhibitor, as ApTKI the inhibitor isolate from seed of Adenanthera pavonina. The A. pavonina inhibitor presenting the uncommon property and was used for interaction studies between proteinases serine (trypsin) and cysteine (papain). In order to determinate the in vitro interaction of ApTKI against enzymes inhibitor purification was carried cut by using chromatographic techniques and inhibition assays. The 3D model of the bifunctional inhibitor ApTKI was constructed SWISS-MODEL program by homology modeling using soybean trypsin inhibitor (STI, pdb:1ba7), as template which presented 40% of identity to A. pavonina inhibitor. Model quality was evaluated by PROCHECK program. Moreover in silico analyzes of formed complex between the enzymes and ApTKI was evaluated by HEX 4.5 program. In vitro results confirmed the inhibitory assays, where the inhibitor presented the ability to simultaneously inhibit trypsin and papain. The residues encountered in the inhibitor model of folder structural three-dimensional that make contact to enzymes target coud explain the specificity pattern against serine and cysteine proteinases

Distribution models for mountain plant species: The value of elevation

The climatic conditions of mountain habitats are greatly influenced by topography. Large differences in microclimate occur with small changes in elevation, and this complex interaction is an important determinant of mountain plant distributions. In spite of this, elevation is not often considered as a relevant predictor in species distribution models (SDMs) for mountain plants. Here, we evaluated the importance of including elevation as a predictor in SDMs for mountain plant species. We generated two sets of SDMs for each of 73 plant species that occur in the Pacific Northwest of North America; one set of models included elevation as a predictor variable and the other set did not. AUC scores indicated that omitting elevation as a predictor resulted in a negligible reduction of model performance. However, further analysis revealed that the omission of elevation resulted in large over-predictions of species' niche breadths-this effect was most pronounced for species that occupy the highest elevations. In addition, the inclusion of elevation as a predictor constrained the effects of other predictors that superficially affected the outcome of the models generated without elevation. Our results demonstrate that the inclusion of elevation as a predictor variable improves the quality of SDMs for high-elevation plant species. Because of the negligible AUC score penalty for over-predicting niche breadth, our results support the notion that AUC scores alone should not be used as a measure of model quality. More generally, our results illustrate the importance of selecting biologically relevant predictor variables when constructing SDMs.

Wurst: a protein threading server with a structural scoring function, sequence profiles and optimized substitution matrices

Wurst is a protein threading program with an emphasis on high quality sequence to structure alignments (http://www.zbh.uni-hamburg.de/wurst). Submitted sequences are aligned to each of about 3000 templates with a conventional dynamic programming algorithm, but using a score function with sophisticated structure and sequence terms. The structure terms are a log-odds probability of sequence to structure fragment compatibility, obtained from a Bayesian classification procedure. A simplex optimization was used to optimize the sequence-based terms for the goal of alignment and model quality and to balance the sequence and structural contributions against each other. Both sequence and structural terms operate with sequence profiles.

Construção de modelos de interação in silico e in vitro do inibidor do tipo Kunitz de Adenanthera pavonina L. para as enzimas cisteínicas e serínicas

Serines proteinases inhibitors (PIs) are widely distributed in nature and are able to inhibit both in vitro and in vivo enzymatic activites. Seed PIs in than leguminous are classified in seven families, Bowman-Birk and Kunitz type families that most studied representing an important role in the first line of defense toward insects pests. Some Kunitz type inhibitors possess activities serine and cysteine for proteinases named bifunctional inhibitor, as ApTKI the inhibitor isolate from seed of Adenanthera pavonina. The A. pavonina inhibitor presenting the uncommon property and was used for interaction studies between proteinases serine (trypsin) and cysteine (papain). In order to determinate the in vitro interaction of ApTKI against enzymes inhibitor purification was carried cut by using chromatographic techniques and inhibition assays. The 3D model of the bifunctional inhibitor ApTKI was constructed SWISS-MODEL program by homology modeling using soybean trypsin inhibitor (STI, pdb:1ba7), as template which presented 40% of identity to A. pavonina inhibitor. Model quality was evaluated by PROCHECK program. Moreover in silico analyzes of formed complex between the enzymes and ApTKI was evaluated by HEX 4.5 program. In vitro results confirmed the inhibitory assays, where the inhibitor presented the ability to simultaneously inhibit trypsin and papain. The residues encountered in the inhibitor model of folder structural three-dimensional that make contact to enzymes target coud explain the specificity pattern against serine and cysteine proteinases

Scalable nonparametric Bayesian multilevel clustering

Multilevel clustering problems where the con-tent and contextual information are jointly clustered are ubiquitous in modern datasets. Existing works on this problem are limited to small datasets due to the use of the Gibbs sampler. We address the problem of scaling up multi-level clustering under a Bayesian nonparametric setting, extending the MC2 model proposed in (Nguyen et al., 2014). We ground our approach in structured mean-field and stochastic variational inference (SVI) and develop a tree-structured SVI algorithm that exploits the interplay between content and context modeling. Our new algorithm avoids the need to repeatedly go through the corpus as in Gibbs sampler. More crucially, our method is immediately amendable to parallelization, facilitating a scalable distributed implementation on the Apache Spark platform. We conduct extensive experiments in a variety of domains including text, images, and real-world user application activities. Direct comparison with the Gibbs-sampler demonstrates that our method is an order-of-magnitude faster without loss of model quality. Our Spark-based implementation gains an-other order-of-magnitude speedup and can scale to large real-world datasets containing millions of documents and groups.

An indexing model for stormwater quality in the Gold Coast

In the era of climate change sustainable urban development and in particular provision of sustainable urban infrastructure has become a key concept in dealing with environmental challenges. This paper discusses issues affecting stormwater quality and introduces a new indexing model that is to be used in evaluation of the stormwater quality in urban areas. The model has recently been developed and will be tested in a number of pilot projects in the Gold Coast, one of the fastest growing and environmentally challenged cities of Australia.

An indexing model for stormwater quality assessment : stormwater management in the Gold Coast

In the age of climate change and rapid urbanisation, stormwater management and water sensitive urban design have become important issues for urban policy makers. This paper reports the initial findings of a research study that develops an indexing model for assessing stormwater quality in the Gold Coast.

Examination of social demographic status, disease status, health behaviours and quality of life in older Australians using the theory of planned behaviour model

The increase of life expectancy worldwide during the last three decades has increased age-related disability leading to the risk of loss of quality of life. How to improve quality of life including physical health and mental health for older people and optimize their life potential has become an important health issue. This study used the Theory of Planned Behaviour Model to examine factors influencing health behaviours, and the relationship with quality of life. A cross-sectional mailed survey of 1300 Australians over 50 years was conducted at the beginning of 2009, with 730 completed questionnaires returned (response rate 63%). Preliminary analysis reveals that physiological changes of old age, especially increasing waist circumference and co morbidity was closely related to health status, especially worse physical health summary score. Physical activity was the least adherent behaviour among the respondents compared to eating healthy food and taking medication regularly as prescribed. Increasing number of older people living alone with co morbidity of disease may be the barriers that influence their attitude and self control toward physical activity. A multidisciplinary and integrated approach including hospital and non hospital care is required to provide appropriate services and facilities toward older people.

Port of Brisbane stormwater quality : stage 2 development of a port specific water quality model

Background: The quality of stormwater runoff from ports is significant as it can be an important source of pollution to the marine environment. This is also a significant issue for the Port of Brisbane as it is located in an area of high environmental values. Therefore, it is imperative to develop an in-depth understanding of stormwater runoff quality to ensure that appropriate strategies are in place for quality improvement, where necessary. To this end, the Port of Brisbane Corporation aimed to develop a port specific stormwater model for the Fisherman Islands facility. The need has to be considered in the context of the proposed future developments of the Port area. ----------------- The Project: The research project is an outcome of the collaborative Partnership between the Port of Brisbane Corporation (POBC) and Queensland University of Technology (QUT). A key feature of this Partnership is that it seeks to undertake research to assist the Port in strengthening the environmental custodianship of the Port area through ‘cutting edge’ research and its translation into practical application. ------------------ The project was separated into two stages. The first stage developed a quantitative understanding of the generation potential of pollutant loads in the existing land uses. This knowledge was then used as input for the stormwater quality model developed in the subsequent stage. The aim is to expand this model across the yet to be developed port expansion area. This is in order to predict pollutant loads associated with stormwater flows from this area with the longer term objective of contributing to the development of ecological risk mitigation strategies for future expansion scenarios. ----------------- Study approach: Stage 1 of the overall study confirmed that Port land uses are unique in terms of the anthropogenic activities occurring on them. This uniqueness in land use results in distinctive stormwater quality characteristics different to other conventional urban land uses. Therefore, it was not scientifically valid to consider the Port as belonging to a single land use category or to consider as being similar to any typical urban land use. The approach adopted in this study was very different to conventional modelling studies where modelling parameters are developed using calibration. The field investigations undertaken in Stage 1 of the overall study helped to create fundamental knowledge on pollutant build-up and wash-off in different Port land uses. This knowledge was then used in computer modelling so that the specific characteristics of pollutant build-up and wash-off can be replicated. This meant that no calibration processes were involved due to the use of measured parameters for build-up and wash-off. ---------------- Conclusions: Stage 2 of the study was primarily undertaken using the SWMM stormwater quality model. It is a physically based model which replicates natural processes as closely as possible. The time step used and catchment variability considered was adequate to accommodate the temporal and spatial variability of input parameters and the parameters used in the modelling reflect the true nature of rainfall-runoff and pollutant processes to the best of currently available knowledge. In this study, the initial loss values adopted for the impervious surfaces are relatively high compared to values noted in research literature. However, given the scientifically valid approach used for the field investigations, it is appropriate to adopt the initial losses derived from this study for future modelling of Port land uses. The relatively high initial losses will reduce the runoff volume generated as well as the frequency of runoff events significantly. Apart from initial losses, most of the other parameters used in SWMM modelling are generic to most modelling studies. Development of parameters for MUSIC model source nodes was one of the primary objectives of this study. MUSIC, uses the mean and standard deviation of pollutant parameters based on a normal distribution. However, based on the values generated in this study, the variation of Event Mean Concentrations (EMCs) for Port land uses within the given investigation period does not fit a normal distribution. This is possibly due to the fact that only one specific location was considered, namely the Port of Brisbane unlike in the case of the MUSIC model where a range of areas with different geographic and climatic conditions were investigated. Consequently, the assumptions used in MUSIC are not totally applicable for the analysis of water quality in Port land uses. Therefore, in using the parameters included in this report for MUSIC modelling, it is important to note that it may result in under or over estimations of annual pollutant loads. It is recommended that the annual pollutant load values given in the report should be used as a guide to assess the accuracy of the modelling outcomes. A step by step guide for using the knowledge generated from this study for MUSIC modelling is given in Table 4.6. ------------------ Recommendations: The following recommendations are provided to further strengthen the cutting edge nature of the work undertaken: * It is important to further validate the approach recommended for stormwater quality modelling at the Port. Validation will require data collection in relation to rainfall, runoff and water quality from the selected Port land uses. Additionally, the recommended modelling approach could be applied to a soon-to-be-developed area to assess ‘before’ and ‘after’ scenarios. * In the modelling study, TSS was adopted as the surrogate parameter for other pollutants. This approach was based on other urban water quality research undertaken at QUT. The validity of this approach should be further assessed for Port land uses. * The adoption of TSS as a surrogate parameter for other pollutants and the confirmation that the <150 m particle size range was predominant in suspended solids for pollutant wash-off gives rise to a number of important considerations. The ability of the existing structural stormwater mitigation measures to remove the <150 m particle size range need to be assessed. The feasibility of introducing source control measures as opposed to end-of-pipe measures for stormwater quality improvement may also need to be considered.

Extending and validating the is-impact model in Saudi Arabia : accounting for computer network quality

Organizations from every industry sector seek to enhance their business performance and competitiveness through the deployment of contemporary information systems (IS), such as Enterprise Systems (ERP). Investments in ERP are complex and costly, attracting scrutiny and pressure to justify their cost. Thus, IS researchers highlight the need for systematic evaluation of information system success, or impact, which has resulted in the introduction of varied models for evaluating information systems. One of these systematic measurement approaches is the IS-Impact Model introduced by a team of researchers at Queensland University of technology (QUT) (Gable, Sedera, & Chan, 2008). The IS-Impact Model is conceptualized as a formative, multidimensional index that consists of four dimensions. Gable et al. (2008) define IS-Impact as "a measure at a point in time, of the stream of net benefits from the IS, to date and anticipated, as perceived by all key-user-groups" (p.381). The IT Evaluation Research Program (ITE-Program) at QUT has grown the IS-Impact Research Track with the central goal of conducting further studies to enhance and extend the IS-Impact Model. The overall goal of the IS-Impact research track at QUT is "to develop the most widely employed model for benchmarking information systems in organizations for the joint benefit of both research and practice" (Gable, 2009). In order to achieve that, the IS-Impact research track advocates programmatic research having the principles of tenacity, holism, and generalizability through extension research strategies. This study was conducted within the IS-Impact Research Track, to further generalize the IS-Impact Model by extending it to the Saudi Arabian context. According to Hofsted (2012), the national culture of Saudi Arabia is significantly different from the Australian national culture making the Saudi Arabian culture an interesting context for testing the external validity of the IS-Impact Model. The study re-visits the IS-Impact Model from the ground up. Rather than assume the existing instrument is valid in the new context, or simply assess its validity through quantitative data collection, the study takes a qualitative, inductive approach to re-assessing the necessity and completeness of existing dimensions and measures. This is done in two phases: Exploratory Phase and Confirmatory Phase. The exploratory phase addresses the first research question of the study "Is the IS-Impact Model complete and able to capture the impact of information systems in Saudi Arabian Organization?". The content analysis, used to analyze the Identification Survey data, indicated that 2 of the 37 measures of the IS-Impact Model are not applicable for the Saudi Arabian Context. Moreover, no new measures or dimensions were identified, evidencing the completeness and content validity of the IS-Impact Model. In addition, the Identification Survey data suggested several concepts related to IS-Impact, the most prominent of which was "Computer Network Quality" (CNQ). The literature supported the existence of a theoretical link between IS-Impact and CNQ (CNQ is viewed as an antecedent of IS-Impact). With the primary goal of validating the IS-Impact model within its extended nomological network, CNQ was introduced to the research model. The Confirmatory Phase addresses the second research question of the study "Is the Extended IS-Impact Model Valid as a Hierarchical Multidimensional Formative Measurement Model?". The objective of the Confirmatory Phase was to test the validity of IS-Impact Model and CNQ Model. To achieve that, IS-Impact, CNQ, and IS-Satisfaction were operationalized in a survey instrument, and then the research model was assessed by employing the Partial Least Squares (PLS) approach. The CNQ model was validated as a formative model. Similarly, the IS-Impact Model was validated as a hierarchical multidimensional formative construct. However, the analysis indicated that one of the IS-Impact Model indicators was insignificant and can be removed from the model. Thus, the resulting Extended IS-Impact Model consists of 4 dimensions and 34 measures. Finally, the structural model was also assessed against two aspects: explanatory and predictive power. The analysis revealed that the path coefficient between CNQ and IS-Impact is significant with t-value= (4.826) and relatively strong with â = (0.426) with CNQ explaining 18% of the variance in IS-Impact. These results supported the hypothesis that CNQ is antecedent of IS-Impact. The study demonstrates that the quality of Computer Network affects the quality of the Enterprise System (ERP) and consequently the impacts of the system. Therefore, practitioners should pay attention to the Computer Network quality. Similarly, the path coefficient between IS-Impact and IS-Satisfaction was significant t-value = (17.79) and strong â = (0.744), with IS-Impact alone explaining 55% of the variance in Satisfaction, consistent with results of the original IS-Impact study (Gable et al., 2008). The research contributions include: (a) supporting the completeness and validity of IS-Impact Model as a Hierarchical Multi-dimensional Formative Measurement Model in the Saudi Arabian context, (b) operationalizing Computer Network Quality as conceptualized in the ITU-T Recommendation E.800 (ITU-T, 1993), (c) validating CNQ as a formative measurement model and as an antecedent of IS Impact, and (d) conceptualizing and validating IS-Satisfaction as a reflective measurement model and as an immediate consequence of IS Impact. The CNQ model provides a framework to perceptually measure Computer Network Quality from multiple perspectives. The CNQ model features an easy-to-understand, easy-to-use, and economical survey instrument.

Information quality in social media : a conceptual model

Social Media (SM) is increasingly being integrated with business information in decision making. Unique characteristics of social media (e.g. wide accessibility, permanence, global audience, recentness, and ease of use) raise new issues with information quality (IQ); quite different from traditional considerations of IQ in information systems (IS) evaluation. This paper presents a preliminary conceptual model of information quality in social media (IQnSM) derived through directed content analysis and employing characteristics of analytic theory in the study protocol. Based in the notion of ‘fitness for use’, IQnSM is highly use and user centric and is defined as “the degree to which information is suitable for doing a specified task by a specific user, in a certain context”. IQnSM is operationalised as hierarchical, formed by the three dimensions (18 measures): intrinsic quality, contextual quality and representational quality. A research plan for empirically validating the model is proposed.

A higher education quality assurance model for small states : the Maldives case study

Increasing globalisation and local expansion of Higher Education presents challenges to manage quality of the education services. This study investigated key stakeholders' perspectives on what constitutes key elements and attributes of an effective Quality Assurance (QA) system in Higher Education. The findings highlighted the need for: i) legislation to support a strong QA regulatory framework, ii) independence of the QA agency, iii) development of minimum quality standards through broad stakeholder involvement, and iv) a cyclical approach. The findings of this study proposed a QA model which has implications for strengthening of HE QA systems of Small State.