Conformational analyses and docking studies of a series of 5-nitrofuran- and 5-nitrothiophen-semicarbazone derivatives in three possible binding sites of trypanothione and glutathione reductases

To explore three possible binding sites of trypanothione and glutathione reductase, namely, the active, the dimer interface and the coenzyme NADPH binding site, a series of eight compounds, nitrofurans and nitrothiophenes derivatives, were docked, using their crystallographic and modeled conformations. Docking results showed that, for both families and both enzymes, compounds are more likely to bind in the interface site, even though there is some probability of binding in the active site. These studies are in agreement with experimental data, which suggest that these class of compounds can act either as uncompetitive or mixed type inhibitors, and also with the finding that there is an alpha-helix which connects the active with the interface site, thus allowing charge transference between them. (c) 2005 Elsevier B.V. All rights reserved.

Accuracy assessment of a photogrammetric close-range reconstruction system

Geometric accuracy of a close-range photogrammetric system is assessed in this paper considering surface reconstruction with structured light as its main purpose. The system is based on an off-the-shelf digital camera and a pattern projector. The mathematical model for reconstruction is based on the parametric equation of the projected straight line combined with collinearity equations. A sequential approach for system calibration was developed and is presented. Results obtained from real data are also presented and discussed. Experiments with real data using a prototype have indicated 0.5mm of accuracy in height determination and 0.2mm in the XY plane considering an application where the object was 1630mm distant from the camera.

Energy and protein requirements for maintenance and growth of Boer crossbred kids

Meat production by goats has become an important livestock enterprise in several parts of the world. Nonetheless, energy and protein requirements of meat goats have not been defined thoroughly. The objective of this study was to determine the energy and protein requirements for maintenance and growth of 34 3/4 Boer x 1/4 Saanen crossbred, intact male kids (20.5 +/- 0.24 kg of initial BW). The baseline group was 7 randomly selected kids, averaging 21.2 +/- 0.36 kg of BW. An intermediate group consisted of 6 randomly selected kids, fed for ad libitum intake, that were slaughtered when they reached an average BW of 28.2 +/- 0.39 kg. The remaining kids (n = 21) were allocated randomly on d 0 to 3 levels of DMI (treatments were ad libitum or restricted to 70 or 40% of the ad libitum intake) within 7 slaughter groups. A slaughter group contained 1 kid from each treatment, and kids were slaughtered when the ad libitum treatment kid reached 35 kg of BW. Individual body components (head plus feet, hide, internal organs plus blood, and carcass) were weighed, ground, mixed, and subsampled for chemical analyses. Initial body composition was determined using equations developed from the composition of the baseline kids. The calculated daily maintenance requirement for NE was 77.3 +/- 1.05 kcal/kg(0.75) of empty BW (EBW) or 67.4 +/- 1.04 kcal/kg(0.75) of shrunk BW. The daily ME requirement for maintenance (118.1 kcal/g(0.75) of EBW or 103.0 kcal/kg(0.75) of shrunk BW) was calculated by iteration, assuming that the heat produced was equal to the ME intake at maintenance. The partial efficiency of use of ME for NE below maintenance was 0.65. A value of 2.44 +/- 0.4 g of net protein/kg(0.75) of EBW for daily maintenance was determined. Net energy requirements for growth ranged from 2.55 to 3.0 Mcal/kg of EBW gain at 20 and 35 kg of BW, and net protein requirements for growth ranged from 178.8 to 185.2 g/kg of EBW gain. These results suggest that NE and net protein requirements for growing meat goats exceed the requirements previously published for dairy goats. Moreover, results from this study suggest that the N requirement for maintenance for growing goats is greater than the established recommendations.

Employing 2D Projections for Fast Visual Exploration of Large Fiber Tracking Data

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Structural characterization of the cell wall D-glucans isolated from the mycelium of Botryosphaeria rhodina MAMB-05

Three D-glucans were isolated from the mycelium of the fungus Botryosphaeria rhodina MAMB-05 by sequential extraction with hot-water and hot aqueous KOH (2% w/v) followed by ethanol precipitation. Following their purification by gel permeation chrornatography on Sepharose CL-4B, the structural characteristics of the D-glucans were determined by FT-IR and C-13 NMR spectroscopy and, after methylation, by GC-MS. The hot-water extract produced a fraction designated Q(1A) that was a beta-(1 -> 6)-D-glucan with the following structure:[GRAPHICS]The alkaline extract, when subjected to repeated freeze-thawing, yielded two fractions: KIP (insoluble) that comprised a beta-(1 -> 3)-D-glucan with beta-D-glucose branches at C-6 with the structure:[GRAPHICS]and K1SA (soluble) consisting of a backbone chain of alpha-(1 -> 4)-linked D-glucopyranosyl residues substituted at O-6 with alpha-D-glucopyranosyl residues:[GRAPHICS](c) 2008 Elsevier Ltd. All rights reserved.

Optimisation of a fermentation process for butanol production by particle swarm optimisation (PSO)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Fourth-order method for solving the Navier-Stokes equations in a constricting channel

A fourth-order numerical method for solving the Navier-Stokes equations in streamfunction/vorticity formulation on a two-dimensional non-uniform orthogonal grid has been tested on the fluid flow in a constricted symmetric channel. The family of grids is generated algebraically using a conformal transformation followed by a non-uniform stretching of the mesh cells in which the shape of the channel boundary can vary from a smooth constriction to one which one possesses a very sharp but smooth corner. The generality of the grids allows the use of long channels upstream and downstream as well as having a refined grid near the sharp corner. Derivatives in the governing equations are replaced by fourth-order central differences and the vorticity is eliminated, either before or after the discretization, to form a wide difference molecule for the streamfunction. Extra boundary conditions, necessary for wide-molecule methods, are supplied by a procedure proposed by Henshaw et al. The ensuing set of non-linear equations is solved using Newton iteration. Results have been obtained for Reynolds numbers up to 250 for three constrictions, the first being smooth, the second having a moderately sharp corner and the third with a very sharp corner. Estimates of the error incurred show that the results are very accurate and substantially better than those of the corresponding second-order method. The observed order of the method has been shown to be close to four, demonstrating that the method is genuinely fourth-order. © 1977 John Wiley & Sons, Ltd.

Comportamento fractal de tracos de fraturas na borda sul do macico granitico de itu, estado de Sao Paulo

Fractal geometry is relevant to understand and explain many natural complex geometries. Using the fractal set concept (fig. 1) many authors have shown that shorelines, landscapes and fractures follow a fractal behaviour. These authors have developed many methods, including the Cantor's Dust Method (CDM) (VELDE et al., 1992), a linear method of analysis adapted for the determination of two-dimensional phenomena. The Itu Granitic Complex (IGC) is a wide granitic body that that crops out at northwest of Cabreuva City, Sao Paulo State (fig. 2) and was affected in its south border by dextral Itu-Jundiuvira Shear Zone (IJSZ) that produced fractures and alignment of feldspars crystals. The different types of fractures (compression, distension and shear) was discriminated from the relationship between them and medium stress ellipsoid of IJSZ (fig. 3). A modified version of CDM was used to study a possible fractal behaviour of the fracture traces in the south border of IGC. The main modification was the use only one direction of analysis (NE/SW). Four parallel profiles were traced with lengths between 9.75km and 12.75km, each one them was divided into six classes of segments (x) with 375m, 500m, 750m, 1.000m, 1.250m and 1.500m. The parameter (N) is provided by he rate between profile length and choiced segment. For each x the number of intervals is counted with at least one event (fracture intersection) which supplied the parameter(n). The n/N rate provide the parameter (p) that represents the relationship between frequency of events and x. And finally the parameters p and x were plotted in a logarithmic graphics (fig. 4) that provide a line with such a declivity (1) which is related to effective dimension (De). In theory, granitics bodies are isotropics and they would have a same fractal dimension in all segments, but the logarithmic graphics (fig. 4) show that fracture traces of IGC has a fractal behaviour in a restrict interval. This fact probably occurs from the passage of a ductil-brittle deformation condition to a more brittle deformation condition of IGC.

Utilizing the CORBA platform in the construction of a highly immersive virtual environment

This article presents the implementation of a distributed system of virtual reality, through the integration of services offered by the CORBA platform (Common Object Request Broker Architecture) and by the environment of development of 3D graphic applications in real time, the WorldToolkit, of Sense8. The developed application for the validation of this integration is that of a virtual city, with an emphasis on its traffic ways, vehicles (movable objects) and buildings (immovable objects). In this virtual world, several users can interact, each one controlling his/her own car. Since the modelling of the application took into consideration the criteria and principles of the Transport Engineering, the aim is to use it in the planning, project and construction of traffic ways for vehicles. The system was structured according to the approach client/server utilizing multicast communication among the participating nodes. The chosen implementation for the CORBA was the Iona's ORBIX software. The performance results obtained are presented and discussed in the end.

Numerical study of the spherically symmetric Gross-Pitaevskii equation in two space dimensions

The Gross-Pitaevskii equation for Bose-Einstein condensation (BEC) in two space dimensions under the action of a harmonic oscillator trap potential for bosonic atoms with attractive and repulsive interparticle interactions was numerically studied by using time-dependent and time-independent approaches. In both cases, numerical difficulty appeared for large nonlinearity. Nonetheless, the solution of the time-dependent approach exhibited intrinsic oscillation with time iteration which is independent of space and time steps used in discretization.

Optimization of neural classifiers based on bayesian decision boundaries and idle neurons pruning

In this article we describe a feature extraction algorithm for pattern classification based on Bayesian Decision Boundaries and Pruning techniques. The proposed method is capable of optimizing MLP neural classifiers by retaining those neurons in the hidden layer that realy contribute to correct classification. Also in this article we proposed a method which defines a plausible number of neurons in the hidden layer based on the stem-and-leaf graphics of training samples. Experimental investigation reveals the efficiency of the proposed method. © 2002 IEEE.

Structure and weak hydrogen bonds in liquid acetaldehyde

Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The O⋯H average distance and the C-H⋯O angle obtained are characteristic of weak hydrogen bonds.

Conceptual model for adaptable and extensible visual data exploration

Interactive visual representations complement traditional statistical and machine learning techniques for data analysis, allowing users to play a more active role in a knowledge discovery process and making the whole process more understandable. Though visual representations are applicable to several stages of the knowledge discovery process, a common use of visualization is in the initial stages to explore and organize a sometimes unknown and complex data set. In this context, the integrated and coordinated - that is, user actions should be capable of affecting multiple visualizations when desired - use of multiple graphical representations allows data to be observed from several perspectives and offers richer information than isolated representations. In this paper we propose an underlying model for an extensible and adaptable environment that allows independently developed visualization components to be gradually integrated into a user configured knowledge discovery application. Because a major requirement when using multiple visual techniques is the ability to link amongst them, so that user actions executed on a representation propagate to others if desired, the model also allows runtime configuration of coordinated user actions over different visual representations. We illustrate how this environment is being used to assist data exploration and organization in a climate classification problem.

Geração de modelos digitais de superfície por meio de plataformas computacionais com estrutura vetorial e raster

Geographic Information Systems (GIS) integrate the technologies related to Geoprocessing, with the ability to manipulate georeferenced information through data storage, management and analysis. One of the GIS applications is the generation of Digital Elevation Models (DEM) as a result of rebuilding the elevation of a region using computation tools and artificial representation. This paper presents the DEM created from a point base in two computational frameworks with different structures (vector and raster), comparing the contour lines generated from these models with the original contour lines from analog cartographic base. It was observed that one of the generated models presented some discrepancies related to real space for both GIS structures. However, using constrained Delaunay's triangulation in raster GIS a digital elevation model was generated with contour lines quite close to the original ones, with satisfactory results. A 3-D terrain representation was also created offering a very useful tool for analysis.