Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity

In this work, two different docking programs were used, AutoDock and FlexX, which use different types of scoring functions and searching methods. The docking poses of all quinone compounds studied stayed in the same region in the trypanothione reductase. This region is a hydrophobic pocket near to Phe396, Pro398 and Leu399 amino acid residues. The compounds studied displays a higher affinity in trypanothione reductase (TR) than glutathione reductase (GR), since only two out of 28 quinone compounds presented more favorable docking energy in the site of human enzyme. The interaction of quinone compounds with the TR enzyme is in agreement with other studies, which showed different binding sites from the ones formed by cysteines 52 and 58. To verify the results obtained by docking, we carried out a molecular dynamics simulation with the compounds that presented the highest and lowest docking energies. The results showed that the root mean square deviation (RMSD) between the initial and final pose were very small. In addition, the hydrogen bond pattern was conserved along the simulation. In the parasite enzyme, the amino acid residues Leu399, Met400 and Lys402 are replaced in the human enzyme by Met406, Tyr407 and Ala409, respectively. In view of the fact that Leu399 is an amino acid of the Z site, this difference could be explored to design selective inhibitors of TR.

A representação social de disciplinas didático-pedagógicas no contexto da formação inicial docente: um entremear de saberes

We seek, through this study, to analyze about social representation that the students of licentiate degree course of the Federal Institute of Education, Science and Technology of Rio Grande do Norte - IFRN - have about didactic-pedagogical subjects. We utilize the Social Representations Theory (MOSCOVICI, 2009; 2012; JODELET, 2001) as a theoretical and methodological contribution and as aim, we identify this social representation and understand how it is influenced by the formation of these undergraduates. So we developed the research under the seven undergraduate classroom courses offered by IFRN, namely: Biology, Spanish, Physics, Geography, Computer Science, Mathematics and Chemistry, covering units located both in the capital and in the countryside. While methodological approach we used the Procedure of Multiple Classification (PMC) - (ROAZZI, 1995), whose realization requires a set of words achieved through of Free Technique of Words Association - FTWA - (ABRIC, 1998). For this realization we have a total of one hundred twenty (120) participants, with thirty (30) in FTWA and other stage in the realization of free classification and directed that correspond to the MPR. Achieved the empirical data, we use the analysis of content (BARDIN, 2011; FRANCO, 2007) and multidimensional (ROAZZI, 1995) for the course of his interpretation. Finally, we identify the social representation of didactic and pedagogical subjects centered around the idea that it is through these subjects that can achieve the profile of "good professional" as one who gathers knowledge and attributes required for the full development of teaching involving capabilities it and characteristics that mark the sense of professionalism. Furthermore, we found that the anchoring social representation on the understanding that these disciplines "teach the teacher to be" in the image and its objectification of the "good teacher", ie, one that reaches through the training process and experiences, qualities that make it unique and able to carry full professional. Still see that the actions of the teacher trainer affects the way students perceive, assume and engage in the study of teaching and pedagogical subjects and it reflects significantly the social representation then created

Use of a semantically grained database system for distribution and control within design environments

This paper presents a technique to share the data stored in an object-oriented database aimed at designing environments. This technique shares data between two related databases, called the Original and Product databases, and is composed of three processes: data separation, evolution and integration. Whenever a block of data needs to be shared, it is spread into both databases, resulting in a block on the original database, and another into the Product database, with special links between them controlled by the Object Manager. These blocks do not need to be maintained identical during the evolution phase of the sharing process. Six types of links were defined, and by choosing one, the designer control the evolution and reintegration of the block in both databases. This process uses the composite object concept as the unit of control. The presented concepts can be applied to any data model with support to composite objects.

Conditional reasoning: A key to assessing computer-based knowledge-building communication processes

This article describes a methodological approach to conditional reasoning in online asynchronous learning environments such as Virtual-U VGroups, developed by SFU, BC, Canada, consistent with the notion of meaning implication: If part of a meaning C is embedded in B and a part of a meaning B is embedded in A, then A implies C in terms of meaning [Piaget 91]. A new transcript analysis technique was developed to assess the flows of conditional meaning implications and to identify the occurrence of hypotheses and connections among them in two human science graduate mixed-mode online courses offered in the summer/spring session of 1997 by SFU. Flows of conditional meaning implications were confronted with Virtual-U VGroups threads and results of the two courses were compared. Findings suggest that Virtual-U VGroups is a knowledge-building environment although the tree-like Virtual-U VGroups threads should be transformed into neuronal-like threads. Findings also suggest that formulating hypotheses together triggers a collaboratively problem-solving process that scaffolds knowledge-building in asynchronous learning environments: A pedagogical technique and an built-in tool for formulating hypotheses together are proposed. © Springer Pub. Co.

ARISupport - Interaction support for augmented reality systems

The communication between user and software is a basic stage in any Interaction System project. In interactive systems, this communication is established by the means of a graphical interface, whose objective is to supply a visual representation of the main entities and functions present in the Virtual Environment. New ways of interacting in computational systems have been minimizing the gap in the relationship between man and computer, and therefore enhancing its usability. The objective of this paper, therefore, is to present a proposal for a non-conventional user interface library called ARISupport, which supplies ARToolKit applications developers with an opportunity to create simple GUI interfaces, and provides some of the functionality used in Augmented Reality systems. © Springer-Verlag Berlin Heidelberg 2005.

Real-time crowd density estimation using images

This paper presents a technique for real-time crowd density estimation based on textures of crowd images. In this technique, the current image from a sequence of input images is classified into a crowd density class. Then, the classification is corrected by a low-pass filter based on the crowd density classification of the last n images of the input sequence. The technique obtained 73.89% of correct classification in a real-time application on a sequence of 9892 crowd images. Distributed processing was used in order to obtain real-time performance. © Springer-Verlag Berlin Heidelberg 2005.

Methods and tools for encoding the WordNet.Br sentences, concept glosses, and conceptual-semantic relations

This paper presents the overall methodology that has been used to encode both the Brazilian Portuguese WordNet (WordNet.Br) standard language-independent conceptual-semantic relations (hyponymy, co-hyponymy, meronymy, cause, and entailment) and the so-called cross-lingual conceptual-semantic relations between different wordnets. Accordingly, after contextualizing the project and outlining the current lexical database structure and statistics, it describes the WordNet.Br editing GUI that was designed to aid the linguist in carrying out the tasks of building synsets, selecting sample sentences from corpora, writing synset concept glosses, and encoding both language-independent conceptual-semantic relations and cross-lingual conceptual-semantic relations between WordNet.Br and Princeton WordNet © Springer-Verlag Berlin Heidelberg 2006.

Efficient parametric adjustment of fuzzy inference system using unconstrained optimization

This paper presents a new methodology for the adjustment of fuzzy inference systems, which uses technique based on error back-propagation method. The free parameters of the fuzzy inference system, such as its intrinsic parameters of the membership function and the weights of the inference rules, are automatically adjusted. This methodology is interesting, not only for the results presented and obtained through computer simulations, but also for its generality concerning to the kind of fuzzy inference system used. Therefore, this methodology is expandable either to the Mandani architecture or also to that suggested by Takagi-Sugeno. The validation of the presented methodology is accomplished through estimation of time series and by a mathematical modeling problem. More specifically, the Mackey-Glass chaotic time series is used for the validation of the proposed methodology. © Springer-Verlag Berlin Heidelberg 2007.

Implementation of filters for image pre-processing for leaf analyses in plantations

In this work an image pre-processing module has been developed to extract quantitative information from plantation images with various degrees of infestation. Four filters comprise this module: the first one acts on smoothness of the image, the second one removes image background enhancing plants leaves, the third filter removes isolated dots not removed by the previous filter, and the fourth one is used to highlight leaves' edges. At first the filters were tested with MATLAB, for a quick visual feedback of the filters' behavior. Then the filters were implemented in the C programming language. At last, the module as been coded in VHDL for the implementation on a Stratix II family FPGA. Tests were run and the results are shown in this paper. © 2008 Springer-Verlag Berlin Heidelberg.

A framework for learning in humanoid simulated robots

One of the most important characteristics of intelligent activity is the ability to change behaviour according to many forms of feedback. Through learning an agent can interact with its environment to improve its performance over time. However, most of the techniques known that involves learning are time expensive, i.e., once the agent is supposed to learn over time by experimentation, the task has to be executed many times. Hence, high fidelity simulators can save a lot of time. In this context, this paper describes the framework designed to allow a team of real RoboNova-I humanoids robots to be simulated under USARSim environment. Details about the complete process of modeling and programming the robot are given, as well as the learning methodology proposed to improve robot's performance. Due to the use of a high fidelity model, the learning algorithms can be widely explored in simulation before adapted to real robots. © 2008 Springer-Verlag Berlin Heidelberg.

Plant species identification using multi-scale fractal dimension applied to images of adaxial surface epidermis

This paper presents the study of computational methods applied to histological texture analysis in order to identify plant species, a very difficult task due to the great similarity among some species and presence of irregularities in a given species. Experiments were performed considering 300 ×300 texture windows extracted from adaxial surface epidermis from eight species. Different texture methods were evaluated using Linear Discriminant Analysis (LDA). Results showed that methods based on complexity analysis perform a better texture discrimination, so conducting to a more accurate identification of plant species. © 2009 Springer Berlin Heidelberg.

Classification of petroleum well drilling operations with a hybrid particle swarm/ant colony algorithm

This paper describes an investigation of the hybrid PSO/ACO algorithm to classify automatically the well drilling operation stages. The method feasibility is demonstrated by its application to real mud-logging dataset. The results are compared with bio-inspired methods, and rule induction and decision tree algorithms for data mining. © 2009 Springer Berlin Heidelberg.

SKPDB: A structural database of shikimate pathway enzymes

Background: The functional and structural characterisation of enzymes that belong to microbial metabolic pathways is very important for structure-based drug design. The main interest in studying shikimate pathway enzymes involves the fact that they are essential for bacteria but do not occur in humans, making them selective targets for design of drugs that do not directly impact humans.Description: The ShiKimate Pathway DataBase (SKPDB) is a relational database applied to the study of shikimate pathway enzymes in microorganisms and plants. The current database is updated regularly with the addition of new data; there are currently 8902 enzymes of the shikimate pathway from different sources. The database contains extensive information on each enzyme, including detailed descriptions about sequence, references, and structural and functional studies. All files (primary sequence, atomic coordinates and quality scores) are available for downloading. The modeled structures can be viewed using the Jmol program.Conclusions: The SKPDB provides a large number of structural models to be used in docking simulations, virtual screening initiatives and drug design. It is freely accessible at http://lsbzix.rc.unesp.br/skpdb/. © 2010 Arcuri et al; licensee BioMed Central Ltd.

Fast automatic microstructural segmentation of ferrous alloy samples using optimum-path forest

In this work we propose a novel automatic cast iron segmentation approach based on the Optimum-Path Forest classifier (OPF). Microscopic images from nodular, gray and malleable cast irons are segmented using OPF, and Support Vector Machines (SVM) with Radial Basis Function and SVM without kernel mapping. Results show accurate and fast segmented images, in which OPF outperformed SVMs. Our work is the first into applying OPF for automatic cast iron segmentation. © 2010 Springer-Verlag.