An algorithm for arranging response surface designs in small blocks

We consider the problem of blocking response surface designs when the block sizes are prespecified to control variation efficiently and the treatment set is chosen independently of the block structure. We show how the loss of information due to blocking is related to scores defined by Mead and present an interchange algorithm based on scores to improve a given blocked design. Examples illustrating the performance of the algorithm are given and some comparisons with other designs are made. (C) 2000 Elsevier B.V. B.V. All rights reserved.

Cupin: A candidate molecular structure for the Nep1-like protein family

Background: NEP1-like proteins (NLPs) are a novel family of microbial elicitors of plant necrosis. Some NLPs induce a hypersensitive-like response in dicot plants though the basis for this response remains unclear. In addition, the spatial structure and the role of these highly conserved proteins are not known.Results: We predict a 3d-structure for the beta-rich section of the NLPs based on alignments, prediction tools and molecular dynamics. We calculated a consensus sequence from 42 NLPs proteins, predicted its secondary structure and obtained a high quality alignment of this structure and conserved residues with the two Cupin superfamily motifs. The conserved sequence GHRHDWE and several common residues, especially some conserved histidines, in NLPs match closely the two cupin motifs. Besides other common residues shared by dicot Auxin-Binding Proteins (ABPs) and NLPs, an additional conserved histidine found in all dicot ABPs was also found in all NLPs at the same position.Conclusion: We propose that the necrosis inducing protein class belongs to the Cupin superfamily. Based on the 3d-structure, we are proposing some possible functions for the NLPs.

Crystal structure of human purine nucleoside phosphorylase complexed with acyclovir

In human, purine nucleoside phosphorylase (HsPNP) is responsible for degradation of deoxyguanosine and genetic deficiency of this enzyme leads to profound T-cell mediated immunosuppression. PNP is therefore a target for inhibitor development aiming at T-cell immune response modulation and has been submitted to extensive structure-based drug design. This work reports the first crystallographic Study of human PNP complexed with acyclovir (HsPNP:Acy). Acyclovir is a potent clinically useful inhibitor of replicant herpes simplex virus that also inhibits human PNP but with a relatively lower inhibitory activity (K-i=90muM). Analysis of the structural differences among the HsPNP:Acy complex, PNP apoenzyme, and HsPNP:Immucillin-H provides explanation for inhibitor binding, refines the purine-binding site, and can be used for future inhibitor design. (C) 2003 Published by Elsevier B.V.

Crystal structure of human PNP complexed with guanine

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 and has been submitted to extensive structure-based drug design. More recently, the 3-D structure of human PNP has been refined to 2.3 Angstrom resolution, which allowed a redefinition of the residues involved in the substrate-binding sites and provided a more reliable model for structure-based design of inhibitors. This work reports crystallographic study of the complex of Human PNP:guanine (HsPNP:Gua) solved at 2.7 Angstrom resolution using synchrotron radiation. Analysis of the structural differences among the HsPNP:Gua complex, PNP apoenzyme, and HsPNP:immucillin-H provides explanation for inhibitor binding, refines the purine-binding site, and can be used for future inhibitor design. (C) 2003 Elsevier B.V. All rights reserved.

Crystal structure of human purine nucleoside phosphorylase at 2.3 angstrom resolution

Purine nucleoside phosphorylase (PNP) catalyzes the phosphorolysis of the N-ribosidic bonds of purine nucleosides and deoxynucleosides. In human, PNP is the only route for degradation of deoxyguanosine and genetic deficiency of this enzyme leads to profound T-cell mediated immunosuppression. PNP is therefore a target for inhibitor development aiming at T-cell immune response modulation and its low resolution structure has been used for drug design. Here we report the structure of human PNP solved to 2.3 Angstrom resolution using synchrotron radiation and cryocrystallographic techniques. This structure allowed a more precise analysis of the active site, generating a more reliable model for substrate binding. The higher resolution data allowed the identification of water molecules in the active site, which suggests binding partners for potential ligands. Furthermore, the present structure may be used in the new structure-based design of PNP inhibitors. (C) 2003 Published by Elsevier B.V.

Soil profile, relief features and their relation to structure and distribution of Brazilian Atlantic rain forest trees

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

New insights regarding HCV-NS5A structure/function and indication of genotypic differences

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

Short comments on self-synchronization of two non-ideal sources supported by a flexible portal frame structure

A practical problem of synchronization of a non-ideal (i.e. when the excitation is influenced by the response of the system) and non-linear vibrating system was posed and investigated by means of numerical simulations. Two rotating unbalanced motors compose the mathematical model considered here with limited power supply mounted on the horizontal beam of a simple portal frame. As a starting point, the problem is reduced to a four-degrees-of-freedom model and its equations of motion, derived elsewhere via a Lagrangian approach, are presented. The numerical results show the expected phenomena associated with the passage through resonance with limited power. Further, for a two-to-one relationship between the frequencies associated with the first symmetric mode and the sway mode, by using the variation of torque constants, the control of the self-synchronization and synchronization (in the system) are observed at certain levels of excitations.

On chaotic behavior of a fixed offshore structure

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

Fish-assemblage structure of the Corumbatai river basin, São Paulo State, Brazil: characterization and anthropogenic disturbances

O rio Corumbataí é um dos principais tributários da margem direita do rio Piracicaba que é um tributário do rio Tietê. O rio Corumbataí integra a bacia do rio Paraná e é regionalmente importante não só por possuir águas de boa qualidade, mas também por possuir elementos raros na paisagem local. Este estudo visou caracterizar as assembléias de peixes do rio Corumbataí e fornecer dados que contribuam para uma avaliação da sua qualidade ambiental. Na bacia do rio Corumbataí, foram amostrados 4 rios principais, cada um com 3 pontos de coleta. Vinte e quatro amostras foram coletadas durante os meses de março a julho e de setembro a dezembro de 2001. Dados bióticos foram avaliados por medidas de diversidade. Um modelo linear ANCOVA foi utilizado para testar a hipótese de variação espaço-temporal nas assembléias de peixes, com a riqueza de espécies como variável resposta, ordem do rio como fator e temperatura e logaritmo natural do número de indivíduos como covariáveis. Esta análise mostrou uma variação espaço-temporal que é corroborada por conceitos exaustivamente discutidos na literatura, tais como relação espécie-área e o conceito de rio contínuo. Dados provenientes do rio Ribeirão Claro mostraram um padrão diferente quando comparados com os outros rios. Esta diferença foi provavelmente devido à interferência humana e atesta o processo de fragmentação de hábitats aquáticos que podem ter levado a um isolamento das populações locais de peixes.

Histomorphological response of dogs' dental pulp capped with white mineral trioxide aggregate

Foi objetivo deste trabalho estudar a reação do tecido pulpar ao capeamento com agregado de trióxido mineral (MTA) branco. Para isto, foram utilizados 15 dentes de cães, onde após o preparo de cavidades na região cervical da face vestibular e exposição pulpar, estas foram capeadas com MTA branco. Os animais foram sacrificados após 60 dias do término dos procedimentos clínicos e os dentes processados em laboratório para obtenção de cortes histológicos. Foi observada formação de ponte de tecido duro em todas as polpas. em alguns casos, não havia dentina tubular mas somente uma estrutura de aspecto morfológico peculiar, selando a cavidade de exposição pulpar. Apenas dois casos apresentaram inflamação pulpar. Conclui-se que o MTA branco possui as características necessárias de um material para capeamento pulpar.

Whydration effects on DNA double helix stability modulates ligand binding to natural DNA in response to changes in water activity

In this work we present evidence that water molecules are actively involved on the control of binding affinity and binding site discrimination of a drug to natural DNA. In a previous study, the effect of water activity (a(w)) on the energetic parameters of actinomycin-D intercalation to natural DNA was determined using the osmotic stress method (39). This earlier study has shown evidence that water molecules act as an allosteric regulator of ligand binding to DNA via the effect of water activity on the long-range stability of the DNA secondary structure. In this work we have carried out DNA circularization experiments using the plasmid pUC18 in the absence of drugs and in the presence of different neutral solutes to evaluate the contribution of water activity to the energetics of DNA helix unwinding. The contribution of water to these independent reactions were made explicit by the description of how the changes in the free energy of ligand binding to DNA and in the free energy associated with DNA helix torsional deformation are linked to a(w) via changes in structural hydration. Taken together, the results of these studies reveal an extensive linkage between ligand binding affinity and site binding discrimination, and long range helix conformational changes and DNA hydration, This is strong evidence that water molecules work as a classical allosteric regulator of ligand binding to the DNA via its contribution to the stability of the double helix secondary structure, suggesting a possible mechanism by which the biochemical machinery of DNA processing takes advantage of the low activity of water into the cellular milieu.

Quantitative structural analysis of the transition from LT-LixCoO2 to HT-LixCoO2 using the rietveld method: correlation between structure and electrochemical performance

A quantitative phase analysis was made of LiXCoO2 powders obtained by two distinct chemical methodologies at different temperatures (from 400 to 700degreesC). A phase analysis was made using Rietveld refinements based on X-ray diffraction data, considering the LiXCoO2 powders as a multiphase system that simultaneously contained two main phases with distinct, layered and spinel-type structures. The sults showed the coexistence of both structures in LiXCoO2 obtained at low temperature (400 and 500degreesC), although only the layered structure was detected at higher temperatures (600 and 700degreesC, regardless of the chemical powder process employed. The electrochemical performance, evaluated mainly by the cycling reversibility of LiXCoO2 in the form of cathode insertion electrodes, revealed that there is a close correlation between structural features and the electrochemical response, with one of the redox processes (3.3 v/3.9 v) associated only with the presence of the spinel-type structure. (C) 2003 Elsevier B.V. All rights reserved.

Crystallographic and magnetic structure of polycrystalline Zn7-xNixSb2O12 spinels

The crystallographic and magnetic structure of sintered, polycrystalline samples of zinc-antimony spinel, Zn7-xNixSb2O12, have been investigated. The samples were prepared by the modified polymeric precursors method. The magnetic contributions of the Ni2+ ions distributed in three non-equivalent crystallographic sites were investigated, revealing the occurrence of different magnetic regimes. A hysteresis response in the magnetic susceptibility indicates a spin-glasslike behavior at low temperatures. (C) 2000 Elsevier B.V. S.A. All rights reserved.

The influence of hydrogen plasma pre-treatment on the structure of BDND electrode surface applied for phenol detection

The surface properties of boron-doped nanocrystalline diamond films treated with H(2) plasma was investigated in regard to their electrochemical response for phenol oxidation. The surface of these films is relatively flat formed by crystallites with sizes of about 40 nm. X-ray photoelectron spectroscopy analyses showed that electrode surface has a high amount of C-H bonds. This behavior is in agreement with Mott-Schottky plot measurements concerning the flat band potential that presented a value as expected for hydrogenated diamond surface. This electrode presented the phenol detection limit of 0.08 mg L(-1) for low phenol concentrations from 40 to 250 mu mol L(-1).