SPROUT is a computer program for the rational design of molecules for a range of applications in molecular recognition. Molecular graphs are built in a stepwise fashion by subgraph addition. Several heuristics are being explored to restrict the combinatorial explosion that is inherent in structure generation. These include the use of generalized molecular fragments, called templates, as building blocks. Structure generation consists of two stages: (i) the generation of skeletons from templates that satisfy steric constraints and (ii) the substitution of heteroatoms into skeletons to produce molecules that satisfy other constraints such as electrostatics. The choice and definition of the templates and template joining rules are described together with a description of the atom substitution process.

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Owing to the existing or predictable water deficiencies in the South of Portugal, it is necessary to carry out the appropriate management of water resources, by reducing and/or minimizing the negative impacts of untreated/treated domestic effluents in the aquatic environment. As Portugal has a great diversity of ecoclimatic areas, five different stabilization pond systems were chosen to carry out a control study during one year (from March 1991 to March 1992). According to Pina Manique & Albuquerque the ecological classification of these stations is different, varying from Ibero-mediterranean (continental) up to mediterranean (maritime). The physical and chemical parameters studied were: temperature, pH, dissolved oxygen, conductivity, BOD, COD, nitrates, nitrites, ammonia and total nitrogen, total suspended and volatile solids, total phosphorus and orthophosphates. The microbiological parameters studied were: total and faecal coliforms, faecal Streptococci, Clostridium perfringens and Pseudomonas aeruginosa. The correlations between climatic parameters and the efficiency of the removal of organic matter were analysed.

The analytical values obtained from five WSP systems located in different ecoclimatic zones in the centre and South of Portugal, were subjected to a statistical analysis of K and K20 values (as used in the van Hoff-Arrhenius equation) utilizing an analysis of variance and a vectorial analysis of principal components. Significant differences between K and K20 values in facultative, maturation ponds and in the whole system were verified. The projection of the first principal components of eigenvectors made possible the classification of the stations, showing the existence of similarities and discrepancies in their removal BOD kinetics behaviour. The K20 value must be estimated and taken into account for the design of waste stabilization ponds.

The aim of this study was to evaluate the possibility of the re-use of industrial orange wastes as organic soil fertilizer. The assay was performed with a lettuce variety widely produced and consumed in Portugal and, consequently, with great commercial interest. Lactuca sativa L. (osteolata variety) was cultivated in Mitcherlich pots containing samples of a poor soil of the Algarve region. This soil was prepared with different amounts of either pulp or peel orange-wastes from an orange-juice industry. The wastes were applied according to an increasing amount of nitrogen. The results obtained were submitted to statistical tests, in order to find the relations between the production of fresh and dry matter, and the percentages of nutrients (nitrogen, phosphorous, potassium, calcium, magnesium and iron) that were obtained in the dry matter, with the types and amounts of wastes applied. An increase in the average production of both fresh- and dry-matter with increasing amounts of either pulp or peel wastes applied, and high positive correlation coefficients between the average percentages of nitrogen, phosphorus and potassium obtained in the dry matter with the average production of both fresh- and dry-matter were found. No phytotoxicity was observed.

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Flavodoxin was isolated and purified from Desulfovibrio desulfuricans ATCC 27774, a sulfatereducing organism that can also utilize nitrate as an alternative electron acceptor. Mid-point oxidation-reduction potentials of this flavodoxin were determined by ultraviolet/visible and EPR methods coupled to potentiometric measurements and their pH dependence studied in detail. The redox potential E(2), for the couple oxidized/semiquinone forms at pH 6.7 and 25 degrees C is -40 mV, while the value for the semiquinone/hydroquinone forms (E(1)), at the same pH, -387 mV. E(2) varies linearly with pH, while E(1) is independent of pH at high values. However, at low pH (<7.0), this value is less negative, compatible with a redox-linked protonation of the flavodoxin hydroquinone. A comparative study is presented for Desulfovibrio salexigens NCIB 8403 flavodoxin {[}Moura, I., Moura, J. J. G., Bruschi, M. and LeGall, J. (1980) Biochim. Biophys. Acta 591, 1-8]. The complete primary amino acid sequence was obtained by automated Edman degradation from peptides obtained by chemical and enzymic procedures. The amino acid sequence was confirmed by FAB/MS. Using the previously determined tridimensional structure of Desulfovibrio vulgaris flavodoxin as a model {[}similarity, 48,6%; Watenpaugh, K. D., Sieker, L. C., Jensen, L. H., LeGall, J. and Dubourdieu M. (1972) Proc. Natl Acad. Sci. USA 69, 3185-3188], the tridimensional structure of D. desulfuricans ATCC 27774 flavodoxin was predicted using AMBER force-field calculations.

A study on negative ion formation in the scattering of a proton beam from two monolayers of Ba on Ag( 111) surface is pre- sented. The dependence of the negative ion yield on the polar scattering angle and azimuthal orientation of the crystal has been determined for beam energies from 500 to 1000 eV. In addition the yield of fast neutrals has been determined. Based upon a shadowing and blocking analysis of the angular distributions of the H- ions, it can be concluded that the Ba overlayer shows the same crystalline structure as the Ag( 111) substrate. The recorded negative ion fractions can be explained by a simple model describing resonant charge transfer calculated by the non-perturbative CAM method and taking into account the parallel velocity effect.

Desulfoferrodoxin, a non-heme iron protein, was purified previously from extracts of Desulfovibrio desulfuricans (ATCC 27774) (Moura, I., Tavares, P., Moura, J. J. G., Ravi, N., Huynh, B. H., Liu, M.-Y., and LeGall, J. (1990) J. Biol. Chem. 265, 21596-21602). The as-isolated protein displays a pink color (pink form) and contains two mononuclear iron sites in different oxidation states: a ferric site (center I) with a distorted tetrahedral sulfur coordination similar to that found in desulforedoxin from Desulfovibrio gigas and a ferrous site (center II) octahedrally coordinated with predominantly nitrogen/oxygen-containing ligands. A new form of desulfoferrodoxin which displays a gray color (gray form) has now been purified. Optical, electron paramagnetic resonance (EPR), and Mössbauer data of the gray desulfoferrodoxin indicate that both iron centers are in the high-spin ferric states. In addition to the EPR signals originating from center I at g = 7.7, 5.7, 4.1, and 1.8, the gray form of desulfoferrodoxin exhibits a signal at g = 4.3 and a shoulder at g = 9.6, indicating a high-spin ferric state with E/D approximately 1/3 for the oxidized center II. Redox titrations of the gray form of the protein monitored by optical spectroscopy indicate midpoint potentials of +4 +/- 10 and +240 +/- 10 mV for centers I and II, respectively. Mössbauer spectra of the gray form of the protein are consistent with the EPR finding that both centers are high-spin ferric and can be analyzed in terms of the EPR-determined spin Hamiltonian parameters. The Mössbauer parameters for both the ferric and ferrous forms of center II are indicative of a mononuclear high spin iron site with octahedral coordination and predominantly nitrogen/oxygen-containing ligands. Resonance Raman studies confirm the structural similarity of center I and the distorted tetrahedral FeS4 center in desulforedoxin and provide evidence for one or two cysteinyl-S ligands for center II. On the basis of the resonance Raman results, the 635 nm absorption band that is responsible for the gray color of the oxidized protein is assigned to a cysteinyl-S–>Fe(III) charge transfer transition localized on center II. The novel properties and possible function of center II are discussed in relation to those of mononuclear iron centers in other enzymes.

Portugal has a great diversity of ecoclimatic areas and Sesimbra was chosen to carry out a study on WSP efficiencies over five years (1989 to 1993). According to Pina Manique & Albuquerque (1954), the climate is classified as Atlantic Mediterranean (AM). Some environmental and climatic parameters have been studied in order to define the area. The treatment system at Sesimbra has three ponds: anaerobic, facultative and maturation. The physical and chemical parameters studied in the WSP system were: Temperature, pH, Dissolved Oxygen, Conductivity, BOD5, COD, nitrates, nitrites, ammonia and total nitrogen, total and volatile suspended solids, total phosphorus and orthophosphates. Algal populations and the following microbiological parameters were studied: total and fecal coliforms, fecal Streptococci, Clostridium perfringens, Pseudomonas aeruginosa and some Enterobacteriaceae. The K and K20 kinetic parameters were studied and derived for the three ponds utilizing the seasonal regional characteristics from the surrounding area. These values were then correlated with temperature and the subsequent removal efficiencies for each pond deduced. The data obtained indicate a necessity to determine the seasonal fluctuations of the K and K20 kinetic parameters for the WSP systems.

A evolução do hardware dos computadores para arquitecturas paralelas, incentivou a concepção de novos modelos de programação e o desenvolvimento dos sistemas de suporte à execução correspondentes, de forma a conseguir uma melhor exploração do paralelismo. A linguagem de programação Prolog, pelas suas características declarativas e operacionais, tem vindo a ser objecto de estudo nesta área, através de adaptações da linguagem e/ou da sua máquina de inferência. Este trabalho incide sobre os aspectos de concepção e implementação de um modelo de um sistema de suporte à execução de programas em Prolog, em arquitecturas de múltiplos processadores, com unidades de memória fisicamente distribuídas. O modelo propõe extensões a um executor de Prolog convencional, de forma a disponibilizar funcionalidades que permitam o controlo do paralelismo e da distribuição. Estas funcionalidades podem ser utilizadas para a implementação de modelos de linguagens lógicas concorrentes de mais alto nível, ou então serem utilizadas directamente para a programação de sistemas distribuídos, em que múltiplos executores Prolog cooperam na resolução de um golo, comunicando com base em mensagens. Para avaliar a funcionalidade do modelo proposto, concebeu-se e implementou-se um sistema de distribuição de golos Prolog, que permite recorrer a diversas estratégias para composição sequencial e paralela de golos, escondendo os aspectos de gestão explícita dos recursos efectivos. A dissertação inclui uma discussão dos aspectos mais relevantes da realização do protótipo do modelo proposto sobre uma arquitectura baseada em Transputers.

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A [2Fe-2S] cluster has been detected in mammalian ferrochelatase, the terminal enzyme of the heme biosynthetic pathway. Natural ferrochelatase, purified from mouse livers, and recombinant ferrochelatase, purified from an overproducing strain of Escherichia coli, were investigated by electron paramagnetic resonance (EPR) and Mossbauer spectroscopy. In their reduced forms, both the natural and recombinant ferrochelatases exhibited an identical EPR signal with g values (g = 2.00, 1.93, and 1.90) and relaxation properties typical of [2Fe-2S](+) cluster. Mossbauer spectra of the recombinant ferrochelatase, purified from a strain of E. coli cells transformed with a plasmid encoding murine liver ferrochelatase and grown in Fe-57-enriched medium, demonstrated unambiguously that the cluster is a [2Fe-2S] cluster. No change in the cluster oxidation state was observed during catalysis, The putative protein binding site for the Fe-S cluster in mammalian ferrochelatases is absent from the sequences of the bacterial and yeast enzymes, suggesting a possible role of the [2Fe-2S] center in regulation of mammalian ferrochelatases.

A evolu{\c c}ão do hardware dos computadores para arquitecturas paralelas, incentivou a concep{\c c}ão de novos modelos de programa{\c c}ão e o desenvolvimento dos sistemas de suporte à execu{\c c}ão correspondentes, de forma a conseguir uma melhor explora{\c c}ão do paralelismo. A linguagem de programa{\c c}ão Prolog, pelas suas caracter\'ısticas declarativas e operacionais, tem vindo a ser objecto de estudo nesta área, através de adapta{\c c}ões da linguagem e/ou da sua máquina de inferência. Este trabalho incide sobre os aspectos de concep{\c c}ão e implementa{\c c}ão de um modelo de um sistema de suporte à execu{\c c}ão de programas em Prolog, em arquitecturas de múltiplos processadores, com unidades de memória fisicamente distribu\'ıdas. O modelo propõe extensões a um executor de Prolog convencional, de forma a disponibilizar funcionalidades que permitam o controlo do paralelismo e da distribui{\c c}ão. Estas funcionalidades podem ser utilizadas para a implementa{\c c}ão de modelos de linguagens lógicas concorrentes de mais alto n\'ıvel, ou então serem utilizadas directamente para a programa{\c c}ão de sistemas distribu\'ıdos, em que múltiplos executores Prolog cooperam na resolu{\c c}ão de um golo, comunicando com base em mensagens. Para avaliar a funcionalidade do modelo proposto, concebeu-se e implementou-se um sistema de distribui{\c c}ão de golos Prolog, que permite recorrer a diversas estratégias para composi{\c c}ão sequencial e paralela de golos, escondendo os aspectos de gestão˜ao expl\'ıcita dos recursos efectivos. A disserta{\c c}ão inclui uma discussão dos aspectos mais relevantes da realiza{\c c}ão do protótipo do modelo proposto sobre uma arquitectura baseada em Transputers.

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The present work studies the behaviour of bonded steel plates to reinforced concrete elements, which can be used in the strengthening of concrete structural elements. Metallic expansion bolts can be added.The objective of this dissertation is to investigate the behaviour to monotonic actions and particularly to cyclic loading of steel-epoxy-concrete connection with expansion bolts. This cyclic action is of particular interest due to the strong seismicity of the Portuguese territory.The research is mainly based in experimental analysis. The caracterization of the materials was carried out. Six models of the steel-epoxy connection were tested with monotonic loading. Twenty six models of steel-epoxy-concrete bond were submitted either to monotonic or to cyclic actions.Besides the type of action, other parameters were studied in the steel-epoxy-concrete connection models.These were the bond geometry area, the type of concrete, the type of epoxy and connection - with or without metallic expansion bolts.A parametric study with a numerical model of finite elements, as well as a global analysis of the experimental tests of the steel-epoxy-concrete connection was carried out.