Técnicas de análise do perfil de execução e otimização de programas em química computacional

In this paper we review the basic techniques of performance analysis within the UNIX environment that are relevant in computational chemistry, with particular emphasis on the execution profile using the gprof tool. Two case studies (in ab initio and molecular dynamics calculations) are presented in order to illustrate how execution profiling can be used to effectively identify bottlenecks and to guide source code optimization. Using these profiling and optimization techniques it was possible to obtain significant speedups (of up to 30%) in both cases.

La modernización de la gestión pública de la cultura. Análisis comparado del caso de los equipamientos culturales de las comunidades autónomas de Cataluña y Madrid

En el marco de la actual reducción de los presupuestos públicos dedicados a cultura, ha surgido el debate en torno a la necesidad de aumentar la sostenibilidad de los equipamientos culturales. No obstante, los autores plantean que ello requiere una modernización del modelo de gestión de los equipamientos culturales: la agencialización, la contractualización de las relaciones entre las administraciones públicas y los equipamientos culturales y la evaluación de sus resultados e impactos. A partir del análisis de dos países pioneros en este proceso, Inglaterra y Francia, el artículo se centra en el análisis comparativo de los procesos de modernización de la gestión de los equipamientos culturales en la Comunidad Autónoma de Madrid y la de Cataluña. La conclusión es que las diferencias entre estas dos comunidades se deben a las diferencias del contexto político-administrativo, esto es, al modelo de gestión de las políticas culturales. Asimismo, en ambos casos, el reto de modernización de la gestión de los equipamientos culturales no solo debe implicar cambios de gestión económica, sino un cambio en la tutela y en la misión, que debe orientarse hacia la creación de valor público.

Del postmodernismo a las nuevas geografias culturales (mesa redonda del XVIII Concreso de la AGE. Bellaterra, 26 de septiembre de 2003)

[cat] Els quatre textos que composen aquesta taula rodona tracten, des de diverses perspectives metodològiques les aportacions més recents en geografia humana de teoria i metodologia. [spa] Los cuatro textos que componen esta mesa redonda tratan, desde diversas perspectivas metodológicas las aportaciones más recientes en geografía humana de teoría y metodología. [eng] The four texts of this round table presents, from different methodological standpoints the most recent methodological and theoretical contributions in human geography

Técnicas de caracterização para investigar interações no nível molecular em filmes de Langmuir e Langmuir-Blodgett (LB)

This paper discusses fundamental concepts for the characterization of Langmuir monolayers and Langmuir-Blodgett (LB) films, with emphasis on investigations of material properties at the molecular level. By way of illustration, results for phospholipid monolayers interacting with the drug dipyridamole are highlighted. These results were obtained with several techniques, including in situ grazing incidence X-ray diffraction, Fourier transform infrared (FTIR) spectroscopy, fluorescence microscopy, in addition to surface pressure and surface potential isotherms. Also mentioned are the difficulties in producing Langmuir and LB films from macromolecules, and how molecular-level interactions in mixed polymer LB films can be exploited in sensors.

Polímeros biomiméticos em química analítica. Parte 1: preparo e aplicações de MIP ("Molecularly Imprinted Polymers") em técnicas de extração e separação

MIPs are synthetic polymers that are used as biomimetic materials simulating the mechanism verified in natural entities such as antibodies and enzymes. Although MIPs have been successfully used as an outstanding tool for enhancing the selectivity or different analytical approaches, such as separation science and electrochemical and optical sensors, several parameters must be optimized during their synthesis. Therefore, the state-of-the-art of MIP production as well as the different polymerization methods are discussed. The potential selectivity of MIPs in the extraction and separation techniques focusing mainly on environmental, clinical and pharmaceutical samples as applications for analytical purposes is presented.

Utilização de técnicas eletroanalíticas na determinação de pesticidas em alimentos

The aim of this work is to discuss selected applications of electroanalytical techniques for the detection of pesticides in foods and beverages, published in the last ten years. The applications involved different working electrodes for the electroanalytical determination of pesticides, namely amperometric biosensors, cholinesterase-based biosensors, polymer-modified electrodes, ultramicroelectrodes and hanging mercury drop electrodes. They were used for several voltammetric and amperometric techniques in different analytical procedures for the detection and quantification of different classes of pesticides in different food matrices.

Integração de técnicas analíticas e proposta de experimentos para cursos de graduação em análise instrumental: uso de espectrômetro de absorção atômica para medidas de absorção molecular

Simple experiments are proposed for measuring molecular absorption of chromate and dichromate ions using an atomic absorption spectrometer. The experiments can help undergraduate students in instrumental analysis courses understand important aspects involving conceptual and instrumental similarities and differences between frequently used analytical techniques. Hollow cathode lamps were selected with wavelengths in the region of molecular absorption of chromate and dichromate. Calibration curves were obtained and the linear dynamic range was evaluated. Results were compared with those obtained in a molecular absorption spectrometer. The molar absorptivities obtained were also compared.

Terminologia para as técnicas analíticas de eletromigração em capilares

This is a contribution that presents a translation of the work "Terminology for Analytical Capillary Electromigration Techniques" by Riekkola and collaborators (Pure Appl. Chem., Vol. 76, No. 2, 443-451, 2004) from IUPAC© for the Portuguese Language. Additional terms that had not been defined in native Portuguese were included for the benefit of the local community. Additional notes were also included to clarify some important concepts and to highlight the differences between techniques.

Descrições de técnicas da química na produção de bens de acordo com os relatos dos naturalistas viajantes no Brasil colonial e imperial

European naturalists explored Brazil in long scientific expeditions and published accounts that make up a rich and still largely untapped historiographic source for the understanding of the history of chemistry. The production of indigo dye, the manufacture of limestone, extraction and purification of saltpeter and the production of salt are discussed. Lime was used to whitewash walls and, mixed with whale oil, as cement to glue stones in buildings of the colonial period. It was prepared by burning seashells in specifically designed ovens. Saltpeter was produced by reacting naturally occurring calcium and magnesium nitrate with potassium-rich wood ashes to yield KNO3. NaCl was obtained by evaporating seawater under the sun. Indigo, a native plant, was cultivated and processed to produce the renowned dye, which was exported to Europe.

Mapeamento das interações proteína-ligante através de técnicas de RMN de ¹H utilizando detecção do ligante

NMR is a valuable screening tool for the binding of ligands to proteins providing structural information on both protein and ligands and is thus largely applied to drug-discovery. Among the recent NMR techniques to probe weak binding protein-ligand complexes we have critically evaluated the advantages and disadvantages of STD (Saturation Transfer Difference), WaterLOGSY (Water Ligand Observation with Gradient Spectroscopy), NOE pumping and DOSY-NOESY (Diffusion-Ordered NOESY) using a mixture of BSA (bovine serum albumin) plus salicylic acid, caffeine, citric acid, adipic acid and D-glucose.

Metodologias eletroanalíticas para a determinação de herbicidas triazínicos por voltametria de onda quadrada e técnicas de deconvolução

This work describes the development of electroanalytical methodologies for the determination of atrazine, ametrine and simazine by square wave voltammetry on a mercury electrode. For pure atrazine and pure ametrine, the detection limits (DL) were 3.7 and 4.3 µg L-1, respectively, while they increased to 4.8 and 6.5 µg L-1 in the presence of 3.0 x 10-6 mol L-1 of the other component (a mathematical deconvolution program was used in the mixture cases). The voltammetric response for simazine could not be separated from that of atrazine and measurements were carried out only in pure simazine solutions (DL: 7.5 µg L-1).

Cânfora: um bom modelo para ilustrar técnicas de RMN

The use of Nuclear Magnetic Resonance spectroscopy to establish the three-dimensional structures of molecules is an important component of modern Chemistry courses. The combination of techniques that can be used for this purpose is conveniently illustrated by their application to the camphor molecule. This paper presents applications of several techniques used in NMR spectral interpretation in an increasing order of complexity. The result of individual experiments is illustrated in order to familiarize the user with the way connectivity through bonds and through space is established from 1D/2D-NMR spectra and molecular stereochemistry is determined from different NMR experiments.

Aplicación de realidad aumentada para dispositivos móviles destinada a espacios culturales. Ejemplo de desarrollo: Museu Episcopal de Vic

Proyecto de aplicación para dispositivos móviles que utiliza la Realidad Aumentada (RA) para contextualizar obras artísticas. Es un producto pensado para museos y galerías pero también para espacios exteriores que posean elementos de valor cultural. Sin embargo, y para servir de ejemplo se ha aplicado en seis piezas destacadas del Museo Episcopal de Vic. Aunque en Europa y EE.UU. los museos ya están innovando en este terreno, en España, que es donde se enmarca el proyecto, existe una carencia de elementos de mediación cultural como estos; sobre todo en los museos de arte donde las obras acostumbran a presentarse despojadas de cualquier herramienta que proporcione información complementaria. Existe, por tanto, una descontextualización del arte que crea barreras para el entendimiento del público general. De esta situación de carencia parte el objetivo principal del producto, el de aprovechar las posibilidades de la RA para mejorar la experiencia y el diálogo entre el visitante y la obra, aportando conocimiento y fomentando el aprendizaje.

Biotecnología de la Reproducción Porcina: Estado actual y futuro de las técnicas de análisis seminal

Estat actual i futur de les tècniques d'anàlisi seminal

Avaliação das técnicas de precipitação química e encapsulamento no tratamento e destinação conjunta de resíduos líquidos contendo cromo e vidrarias de laboratório

In this paper, we present procedures for the treatment and final disposal of residual solutions containing chromium, in order to evaluate the effectiveness of chemical precipitation of the metal and the potential of the glass encapsulation technique, using broken laboratory glassware. The results demonstrated that pH-values convenient for chemical precipitation are between 10 - 11. With regard to Cr(OH)3 encapsulation, the leaching and solubilization tests allowed to classify the waste as non-dangerous and non-inert. Finally, it is pointed out that the adoption of waste management practices in universities should be encouraged, helping to train professionals skilled in good laboratory practices.