Estudo in silico da interação da albumina de soro humano com o ibuprofeno

Currently, computational methods have been increasingly used to aid in the characterization of molecular biological systems, especially when they relevant to human health. Ibuprofen is a nonsteroidal antiinflammatory or broadband use in the clinic. Once in the bloodstream, most of ibuprofen is linked to human serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger doses to produce its antiinflamatory action. This study aimes to characterize, through the interaction energy, how is the binding of ibuprofen to albumin and to establish what are the main amino acids and molecular interactions involved in the process. For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized Gradient approximation (GGA) to describe the effects of exchange and correlation. The interaction energy of each amino acid belonging to the binding site to the ligand was calculated the using the method of molecular fragmentation with conjugated caps (MFCC). Besides energy, we calculated the distances, types of molecular interactions and atomic groups involved. The theoretical models used were satisfactory and show a more accurate description when the dielectric constant ε = 40 was used. The findings corroborate the literature in which the Sudlow site I (I-FA3) is the primary binding site and the site I-FA6 as secondary site. However, it differs in identifying the most important amino acids, which by interaction energy, in order of decreasing energy, are: Arg410, Lys414, Ser 489, Leu453 and Tyr411 to the I-Site FA3 and Leu481, Ser480, Lys351, Val482 and Arg209 to the site I-FA6. The quantification of interaction energy and description of the most important amino acids opens new avenues for studies aiming at manipulating the structure of ibuprofen, in order to decrease its interaction with albumin, and consequently increase its distribution

Análise fractal da vasculatura arteriolar e venular da retina em pessoas sem doença ocular

Although it has been suggested that retinal vasculature is a diffusion-limited aggregation (DLA) fractal, no study has been dedicated to standardizing its fractal analysis . The aims of this project was to standardize a method to estimate the fractal dimensions of retinal vasculature and to characterize their normal values; to determine if this estimation is dependent on skeletization and on segmentation and calculation methods; to assess the suitability of the DLA model and to determine the usefulness of log-log graphs in characterizing vasculature fractality . To achieve these aims, the information, mass-radius and box counting dimensions of 20 eyes vasculatures were compared when the vessels were manually or computationally segmented; the fractal dimensions of the vasculatures of 60 eyes of healthy volunteers were compared with those of 40 DLA models and the log-log graphs obtained were compared with those of known fractals and those of non-fractals. The main results were: the fractal dimensions of vascular trees were dependent on segmentation methods and dimension calculation methods, but there was no difference between manual segmentation and scale-space, multithreshold and wavelet computational methods; the means of the information and box dimensions for arteriolar trees were 1.29. against 1.34 and 1.35 for the venular trees; the dimension for the DLA models were higher than that for vessels; the log-log graphs were straight, but with varying local slopes, both for vascular trees and for fractals and non-fractals. This results leads to the following conclusions: the estimation of the fractal dimensions for retinal vasculature is dependent on its skeletization and on the segmentation and calculation methods; log-log graphs are not suitable as a fractality test; the means of the information and box counting dimensions for the normal eyes were 1.47 and 1.43, respectively, and the DLA model with optic disc seeding is not sufficient for retinal vascularization modeling

Toward the Optimization of an e-Tongue System Using Information Visualization: A Case Study with Perylene Tetracarboxylic Derivative Films in the Sensing Units

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

Fases e criticalidade no modelo ashkin - teller de três cores

The usual Ashkin-Teller (AT) model is obtained as a superposition of two Ising models coupled through a four-spin interaction term. In two dimension the AT model displays a line of fixed points along which the exponents vary continuously. On this line the model becomes soluble via a mapping onto the Baxter model. Such richness of multicritical behavior led Grest and Widom to introduce the N-color Ashkin-Teller model (N-AT). Those authors made an extensive analysis of the model thus introduced both in the isotropic as well as in the anisotropic cases by several analytical and computational methods. In the present work we define a more general version of the 3-color Ashkin-Teller model by introducing a 6-spin interaction term. We investigate the corresponding symmetry structure presented by our model in conjunction with an analysis of possible phase diagrams obtained by real space renormalization group techniques. The phase diagram are obtained at finite temperature in the region where the ferromagnetic behavior is predominant. Through the use of the transmissivities concepts we obtain the recursion relations in some periodical as well as aperiodic hierarchical lattices. In a first analysis we initially consider the two-color Ashkin-Teller model in order to obtain some results with could be used as a guide to our main purpose. In the anisotropic case the model was previously studied on the Wheatstone bridge by Claudionor Bezerra in his Master Degree dissertation. By using more appropriated computational resources we obtained isomorphic critical surfaces described in Bezerra's work but not properly identified. Besides, we also analyzed the isotropic version in an aperiodic hierarchical lattice, and we showed how the geometric fluctuations are affected by such aperiodicity and its consequences in the corresponding critical behavior. Those analysis were carried out by the use of appropriated definitions of transmissivities. Finally, we considered the modified 3-AT model with a 6-spin couplings. With the inclusion of such term the model becomes more attractive from the symmetry point of view. For some hierarchical lattices we derived general recursion relations in the anisotropic version of the model (3-AAT), from which case we can obtain the corresponding equations for the isotropic version (3-IAT). The 3-IAT was studied extensively in the whole region where the ferromagnetic couplings are dominant. The fixed points and the respective critical exponents were determined. By analyzing the attraction basins of such fixed points we were able to find the three-parameter phase diagram (temperature £ 4-spin coupling £ 6-spin coupling). We could identify fixed points corresponding to the universality class of Ising and 4- and 8-state Potts model. We also obtained a fixed point which seems to be a sort of reminiscence of a 6-state Potts fixed point as well as a possible indication of the existence of a Baxter line. Some unstable fixed points which do not belong to any aforementioned q-state Potts universality class was also found

Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)

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

Beam Search Algorithms for Minimizing Tool Switches on a Flexible Manufacturing System

In the minimization of tool switches problem we seek a sequence to process a set of jobs so that the number of tool switches required is minimized. In this work different variations of a heuristic based on partial ordered job sequences are implemented and evaluated. All variations adopt a depth first strategy of the enumeration tree. The computational test results indicate that good results can be obtained by a variation which keeps the best three branches at each node of the enumeration tree, and randomly choose, among all active nodes, the next node to branch when backtracking.

Modelling of the influence of the layer pollution thickness in high voltage polluted insulators

An experimental model and a mathematical model with the introduction of a ramp in the channel of Obenaus model are presented. The aim is to present a better reproduction of the real layer pollution deposited on the HV insulators. This better reproduction is obtained from two types of thickness variation: the introduction of a ramp (soft variation) and the introduction of a step (sudden variation). The computational simulations and the experimental data suggest that the introduction of the ramp is the better reproduction of the layer pollution. The ramp approximates to the real layer pollution more than the step.

Electric power systems transient stability analysis by neural networks

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Algorithms for network piecewise-linear programs: A comparative study

Piecewise-Linear Programming (PLP) is an important area of Mathematical Programming and concerns the minimisation of a convex separable piecewise-linear objective function, subject to linear constraints. In this paper a subarea of PLP called Network Piecewise-Linear Programming (NPLP) is explored. The paper presents four specialised algorithms for NPLP: (Strongly Feasible) Primal Simplex, Dual Method, Out-of-Kilter and (Strongly Polynomial) Cost-Scaling and their relative efficiency is studied. A statistically designed experiment is used to perform a computational comparison of the algorithms. The response variable observed in the experiment is the CPU time to solve randomly generated network piecewise-linear problems classified according to problem class (Transportation, Transshipment and Circulation), problem size, extent of capacitation, and number of breakpoints per arc. Results and conclusions on performance of the algorithms are reported.

Concept of Matching Parallelepiped and its use in the correspondence problem

In this paper, the concept of Matching Parallelepiped (MP) is presented. It is shown that the volume of the MP can be used as an additional measure of `distance' between a pair of candidate points in a matching algorithm by Relaxation Labeling (RL). The volume of the MP is related with the Epipolar Geometry and the use of this measure works as an epipolar constraint in a RL process, decreasing the efforts in the matching algorithm since it is not necessary to explicitly determine the equations of the epipolar lines and to compute the distance of a candidate point to each epipolar line. As at the beginning of the process the Relative Orientation (RO) parameters are unknown, a initial matching based on gradient, intensities and correlation is obtained. Based on this set of labeled points the RO is determined and the epipolar constraint included in the algorithm. The obtained results shown that the proposed approach is suitable to determine feature-point matching with simultaneous estimation of camera orientation parameters even for the cases where the pair of optical axes are not parallel.

Noise reduction in speech signals using a TMS320C31 digital signal processor

This paper describes a speech enhancement system (SES) based on a TMS320C31 digital signal processor (DSP) for real-time application. The SES algorithm is based on a modified spectral subtraction method and a new speech activity detector (SAD) is used. The system presents a medium computational load and a sampling rate up to 18 kHz can be used. The goal is load and a sampling rate up to 18 kHz can be used. The goal is to use it to reduce noise in an analog telephone line.

Identification of synchronous machine parameters using load rejection test data

This work shows a computational methodology for the determination of synchronous machines parameters using load rejection test data. By machine modeling one can obtain the quadrature parameters through a load rejection under an arbitrary reference, reducing the present difficulties. The proposed method is applied to a real machine.

Clarke's alpha, beta and zero components: A possible approach for the conceptual design of instrumentation compatible with IEEE Std. 1459-2000

The paper explains the conceptual design of instrumentation that measures electric quantities defined in the trial-use Std. 1459-2000. It is shown how the Instantaneous-Space-Phasor (ISP) approach, based on α, β, 0 components, can be used to monitor electric energy flow, evaluate the utilization of transmission line and quantify the level of harmonic pollution injected by nonlinear loads.

Influence of the supply of reactive power in the calculation of the transfer capability

This paper presents some initial concepts for including reactive power in linear methods for computing Available Transfer Capability (ATC). It is proposed an approximation for the reactive power flows computation that uses the exact circle equations for the transmission line complex flow, and then it is determined the ATC using active power distribution factors. The transfer capability can be increased using the sensitivities of flow that show the best group of buses which can have their reactive power injection modified in order to remove the overload in the transmission lines. The results of the ATC computation and of the use of the sensitivities of flow are presented using the Cigré 32-bus system. © 2004 IEEE.

Multipath reduction from GPS double differences using wavelets: How far can we go?

Wavelets are being extensively used in Geodetic applications. In this paper, the Multi-Resolution Analysis (MRA) using wavelets is applied to pseudorange and carrier phase GPS double differences (DDs) in order to reduce multipath effects. The wavelets were already applied to GPS carrier phase DDs, but some questions remain: How good can be the results, and are all multipath effects reduced? The answers to these questions are discussed in this paper. Thus, the wavelet transform is used to decompose the DD signals, splitting them in lower resolution components. After the decomposition process, the wavelet shrinkage is performed by thresholding to eliminate the components relative to multipath effects. Then, the DD observation can be reconstructed. This new DD signal is used to perform the baseline processing. The daily multipath repeatability was verified. With the application of the proposed approach, the results showed that the reliability of the ambiguity resolution and accuracy of the results improved when compared with the standard procedure. Furthermore, the method showed to be very efficient computationally, because, it is not noticed, at practical level, difference in the time span between the processing with and without application of the proposed method. However, only the high frequency multipath was eliminated.