Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion

The Generator Coordinate Hartree-Fock (GCHF) method is employed to design 16s, 16s10p, 24s17p13d, 25s17p13d, and 26s17p Gaussian basis sets for the H ((2)S), O ((3)P), O(2-) ((1)S), Cr(3+) ((4)F), Cr(4+) ((3)F), and Cr(6+) ((1)S) atomic species. These basis sets are then contracted to (4s) for H ((2)S), (6s4p) for O ((3)P), and O(2-) ((1)S), (986p3d) for Cr(3+) ((4)F), (10s8p3d) for Cr(4+) ((3)F), and (13s7p) for Cr(6+) (1S) by a standard procedure. For evaluation of the quality of those basis sets in molecular calculations, we have accomplished studies of total and orbital (HOMO and HOMO-1) energies at the HF-Roothaan level for the molecular species of our interest. The results obtained with the contracted basis sets are compared to the values obtained with our extended basis sets and to the standard 6-311G basis set from literature. Finally, the contracted basis sets are enriched with polarization function and then utilized in the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, [Cr(H(2)O)(6)](3+), tetraoxochromium (IV) ion, [CrO(4)](4-), and tetraoxochromium (VI) ion, [CrO(4)](2-). The respective theoretical harmonic frequencies and IR-intensities were computed at the density functional theory (DFT) level. In the DFT calculations we employed the Becke's 1988 functional using the LYP correlation functional. The comparison between the results obtained and the corresponding experimental values indicates a very good description of the IR-spectra of the molecular ions studied, and that the GCHF method is still a legitimate alternative for selection of Gaussian basis sets. (C) 2003 Elsevier B.V. All rights reserved.

Product functions: interfaces with ergonomic design

In addition to technical quality, increasing emphasis is being placed on the importance of elements such as the appearance and meaning of products. To be successful, therefore, attention must be paid to the aesthetic and symbolic functions of objects as well as to reliability and physical quality. Study of the interfaces of these functions may provide a theoretical basis for the ergonomic design of products. The objective of this review is to attempt to establish the nature of these interfaces.

Pearl millet utilization in ccommercial laying hen diets formulated on a total or digestible amino acid basis

An experiment was carried out to evaluate the effect of replacing corn with pearl millet in commercial layer diets, formulated according to the minimal requirements for total and digestible amino acids. Two hundred and forty Lohmann LSL laying hens with 25 weeks of age were distributed in a completely randomized experimental design according to a 2 x 5 factorial arrangement with 3 replicates of 8 birds. Feed was formulated on two amino acid basis (total or digestible) according to Rostagno et al. (2000) and there were five pearl millet inclusion levels (0%, 25%, 50%, 75%, and 100%). Performance and egg quality were evaluated during five periods of 21 days.At the end of each period, feed intake, egg production, egg weight and feed conversion were evaluated. In the last three days of each period, the following egg quality parameters were evaluated: Haugh Unit, yolk pigmentation index, egg specific weight, shell percentage and shell thickness. Digestible amino acid requirements resulted in decreased feed intake (p<0.01) and increased production costs per mass of eggs (kg) or per dozen eggs (p<0.01) compared to total amino acid requirements. There was a linear reduction in feed intake, egg production, egg weight and yolk pigmentation index with increasing inclusion levels of pearl millet. Therefore, increasing levels of replacement of corn by pearl millet affected bird performance negatively. Besides, production costs were higher with increasing pearl millet levels.

Sunflower meal in commercial layer diets formulated on total and digestible amino acids basis

An experiment was conduced to evaluate the inclusion of sunflower meal (SBM) in commercial layer diets formulated on total or digestible amino acids basis. One hundred forty-four 41-week-old Lohmann LSL layers were distributed in a completely randomized experimental design in a 2 x 4 factorial arrangement with three replications of six birds each. Treatments consisted of a combination of four SBM inclusion levels SBM(0%, 4%, 8%, and 12%) and feed formulation according two amino acid recommendations (total or digestible). The experimental period was divided into five periods of fourteen days. Performance parameters (egg production, feed intake, feed conversion, egg mass) were evaluated for each period. In the last two days of each period, three eggs per replication were collected to evaluate egg quality (Haugh units, specific gravity, egg weight, eggshell thickness, and eggshell percentage). Hens fed on total amino acid recommendation presented the highest values for egg weight. Diets formulated on digestible amino acids basis showed an improvement in eggshell percentage and egg specific gravity. SBM addition in commercial layer diets did not influence performance; however, increasing SBM dietary levels SBM improved eggshell quality.

A DOE based approach for the design of RBF artificial neural networks applied to prediction of surface roughness in AISI 52100 hardened Steel turning

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Determining the structural basis for specificity of ligands using crystallographic screening

Crystallographic screening has been used to identify new inhibitors for potential target for drug development. Here, we describe the application of the crystallographic screening to assess the structural basis of specificity of ligands against a protein target. The method is efficient and results in detailed crystallographic information. The utility of the method is demonstrated in the study of the structural basis for specificity of ligands for human purine nucleoside phosphorylase (PNP). Purine nucleoside phosphorylase catalyzes the phosphorolysis of the N-ribosidic bonds of purine nucleosides and deoxynucleosides. This enzyme is a target for inhibitor development aiming at T-cell immune response modulation and has been submitted to extensive structure-based drug design. This methodology may help in the future development of a new generation of PNP inhibitors.

Structural basis for inhibition of human PNP by immucillin-H

Purine nucleoside phosphorylase (PNP) catalyzes the phosphorolysis of the N-ribosidic bonds of purine nucleosides and deoxynucleosides. PNP is a target for inhibitor development aiming at T-cell immune response modulation. This work reports on the crystallographic study of the complex of human PNP-immucillin-H (HsPNP-ImmH) solved at 2.6 Angstrom resolution using synchrotron radiation. Immucillin-H (ImmH) inhibits the growth of malignant T-cell lines in the presence of deoxyguanosine without affecting non-T-cell tumor lines. ImmH inhibits activated normal human T cells after antigenic stimulation in vitro. These biological effects of ImmH suggest that this agent may have utility in the treatment of certain human diseases characterized by abnormal T-cell growth or activation. This is the first structural report of human PNP complexed with immucillin-H. The comparison of the complex HsPNP-ImmH with recent crystallographic structures of human PNP explains the high specificity of immucillin-H for human PNP. (C) 2003 Elsevier B.V. All rights reserved.

Structural Basis for Interaction of Inhibitors with Cyclin-Dependent Kinase 2

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

Anthropotechnological analysis of industrial accidents in Brazil

The Brazilian Ministry of Labour has been attempting to modify the norms used to analyse industrial accidents in the country. For this purpose, in 1994 it tried to make compulsory use of the causal tree approach to accident analysis, an approach developed in France during the 1970s,without having previously determined whether it is suitable for use under the industrial safety conditions that prevail in most Brazilian firms. In addition, apposition from Brazilian employers has blocked the proposed changes to the norms. The present study employed anthropotechnology to analyse experimental application of the causal tree method to work-related accidents in industrial firms in the region of Botucatu, São Paulo. Three work-related accidents were examined in three industrial firms representative of local, national and multinational companies. on the basis of the accidents analysed in this study, the rationale for the use of the causal tree method in Brazil can be summarized for each type of firm as follows:the method is redundant if there is a predominance of the type of risk whose elimination or neutralization requires adoption of conventional industrial safety measures (firm representative of local enterprises); the method is worth while if the company's specific technical risks have already largely been eliminated (firm representative of national enterprises); and the method is particularly appropriate if the firm has a good safety record and the causes of accidents are primarily related to industrial organization and management (multinational enterprise).

Optimization of Radial Basis Function neural network employed for prediction of surface roughness in hard turning process using Taguchi's orthogonal arrays

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Structural basis for inhibition of cyclin-dependent kinase 9 by flavopiridol

Flavopiridol has been shown to potently inhibit CDK1 and 2 (cyclin-dependent kinases 1 and 2) and most recently it has been found that it also inhibits CDK9. The complex CDK9-cyclin T1 controls the elongation phase of transcription by RNA polymerase II. The present work describes a molecular model for the binary complex CDK9-flavopiridol. This structural model indicates that the inhibitor strongly binds to the ATP-binding pocket of CDK9 and the structural comparison of the complex CDK2-flavopiridol correlates the structural differences with differences in inhibition of these CDKs by flavopiridol. This structure opens the possibility of testing new inhibitor families, in addition to new substituents for the already known leading structures such as flavones and adenine derivatives. © 2002 Elsevier Science (USA). All rights reserved.

Advances in prodrug design

The background of prodrug design is presented herein as the basis for introducing new and advanced latent systems, taking into account mainly the versatility of polymers and other macromolecules as carriers. PDEPT (Polymer-Directed Enzyme Prodrug Therapy); PELT (Polymer-Enzyme Liposome Therapy); CDS (Chemical Delivery System); ADEPT(Antibody-Directed Enzyme Prodrug Therapy); GDEPT/VDEPT (Gene-Directed Enzyme Prodrug Therapy/Virus-Directed Enzyme Prodrug Therapy); ODDS (Osteotropic Drug Delivery System) and LEAPT (Lectin-directed enzyme-activated prodrug therapy) are briefly described and some examples are given. © 2005 Bentham Science Publishers Ltd.

Radial basis function network applied to the linearization of a voltage controlled oscillator

An analog circuit that implements a radial basis function network is presented. The proposed circuit allows the adjustment of all shape parameters of the radial functions, i.e., amplitude, center and width. The implemented network was applied to the linearization of a nonlinear circuit, a voltage controlled oscillator (VCO). This application can be classified as an open-loop control in which the network plays the role of the controller. Experimental results have proved the linearization capability of the proposed circuit. Its performance can be improved by using a network with more basis functions. Copyright 2007 ACM.

Design of a labVIEW system applied to predictive maintenance

The implementation of vibration analysis techniques based on virtual instrumentation has spread increasingly in the academic and industrial branch, since the use of any software for this type of analysis brings good results at low cost. Among the existing software for programming and creation of virtual instruments, the LabVIEW was chosen for this project. This software has good interface with the method of graphical programming. In this project, it was developed a system of rotating machine condition monitoring. This monitoring system is applied in a test stand, simulating large scale applications, such as in hydroelectric, nuclear and oil exploration companies. It was initially used a test stand, where an instrumentation for data acquisition was inserted, composed of accelerometers and inductive proximity sensors. The data collection system was structured on the basis of an NI 6008 A/D converter of National Instruments. An electronic circuit command was developed through the A/D converter for a remote firing of the test stand. The equipment monitoring is performed through the data collected from the sensors. The vibration signals collected by accelerometers are processed in the time domain and frequency. Also, proximity probes were used for the axis orbit evaluation and an inductive sensor for the rotation and trigger measurement. © (2013) Trans Tech Publications, Switzerland.

Design para sustentabilidade: modelo de cadeia produtiva do bambu laminado colado (BLC) e seus produtos

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)