Trends on 3d transition metal impurities in diamond

We carried out a first principles investigation on the electronic properties and chemical trends of 3d transition metal related impurities in diamond. In terms of formation energy, the interstitial site is considerably more unfavorable than the substitutional or divacancy ones. Going from Ti to Ni, the 3d-related energy levels in the gap become deeper toward the valence band in all three sites. However, in the divacancy one, those levels cross with the divacancy-related ones, such that the electronic property of the center depends on the character of the highest occupied level. (C) 2009 Elsevier B.A. All rights reserved.

CoMFA and CoMSIA 3D QSAR Models for a Series of Cyclic Imides with Analgesic Activity

Three-dimensional quantitative structure-activity relationships (3D-QSAR) were performed for a series of analgesic cyclic imides using the CoMFA and CoMSIA methods. Significant correlation coefficients ( CoMFA, r(2) = 0.95 and q(2) = 0.72; CoMSIA, r(2) = 0.96 and q(2) = 0.76) were obtained, and the generated models were externally validated using test sets. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel cyclic imides having improved analgesic activity.

Three-dimensional quantitative structure-activity relationships for a large series of potent antitubercular agents

Comparative molecular field analysis (CoMFA) studies were conducted on a series of 100 isoniazid derivatives as anti-tuberculosis agents using two receptor-independent structural data set alignment strategies: (1) rigid-body fit, and (2) pharmacophore-based. Significant cross-validated correlation coefficients were obtained (CoMFA(1), q(2) = 0,75 and CoMFA(2), q(2) = 0.74), indicating the potential of the models for untested compounds. The models were then used to predict the inhibitory potency of 20 test set compounds that were not included in the training set, and the predicted values were in good agreement with the experimental results.

Structural basis for selective inhibition of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase: Molecular docking and 3D QSAR studies

The glycolytic enzyme glyceraldehyde-3 -phosphate dehydrogenase (GAPDH) is as an attractive target for the development of novel antitrypanosomatid agents. In the present work, comparative molecular field analysis and comparative molecular similarity index analysis were conducted on a large series of selective inhibitors of trypanosomatid GAPDH. Four statistically significant models were obtained (r(2) > 0.90 and q(2) > 0.70), indicating their predictive ability for untested compounds. The models were then used to predict the potency of an external test set, and the predicted values were in good agreement with the experimental results. Molecular modeling studies provided further insight into the structural basis for selective inhibition of trypanosomatid GAPDH.

The Gauss-Kronecker curvature of minimal hypersurfaces in four-dimensional space forms

LetQ(4)( c) be a four-dimensional space form of constant curvature c. In this paper we show that the infimum of the absolute value of the Gauss-Kronecker curvature of a complete minimal hypersurface in Q(4)(c), c <= 0, whose Ricci curvature is bounded from below, is equal to zero. Further, we study the connected minimal hypersurfaces M(3) of a space form Q(4)( c) with constant Gauss-Kronecker curvature K. For the case c <= 0, we prove, by a local argument, that if K is constant, then K must be equal to zero. We also present a classification of complete minimal hypersurfaces of Q(4)( c) with K constant.

A chemometric study of the 5-HT1A receptor affinities presented by arylpiperazine compounds

Arylpiperazine compounds are promising 5-HT1A receptor ligands that can contribute for accelerating the onset of therapeutic effect of selective serotonin reuptake inhibitors. In the present work, the chemometric methods HCA, PCA, KNN, SIMCA and PLS were employed in order to obtain SAR and QSAR models relating the structures of arylpiperazine compounds to their 5-HT1A receptor affinities. A training set of 52 compounds was used to construct the models and the best ones were obtained with nine topological descriptors. The classification and regression models were externally validated by means of predictions for a test set of 14 compounds and have presented good quality, as verified by the correctness of classifications, in the case of pattern recognition studies, and b, the high correlation coefficients (q(2) = 0.76, r(2) = 0.83) and small prediction errors for the PLS regression. Since the results are in good agreement with previous SAR studies, we can suggest that these findings can help in the search for 5-HT1A receptor ligands that are able to improve antidepressant treatment. (c) 2007 Elsevier Masson SAS. All rights reserved.

Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4

Cytochrome P450 (CYP450) is a class of enzymes where the substrate identification is particularly important to know. It would help medicinal chemists to design drugs with lower side effects due to drug-drug interactions and to extensive genetic polymorphism. Herein, we discuss the application of the 2D and 3D-similarity searches in identifying reference Structures with higher capacity to retrieve Substrates of three important CYP enzymes (CYP2C9, CYP2D6, and CYP3A4). On the basis of the complementarities of multiple reference structures selected by different similarity search methods, we proposed the fusion of their individual Tanimoto scores into a consensus Tanimoto score (T(consensus)). Using this new score, true positive rates of 63% (CYP2C9) and 81% (CYP2D6) were achieved with false positive rates of 4% for the CYP2C9-CYP2D6 data Set. Extended similarity searches were carried out oil a validation data set, and the results showed that by using the T(consensus) score, not only the area of a ROC graph increased, but also more substrates were recovered at the beginning of a ranked list.

3D roll-forming of hat-profile with variable depth and width

The use of roll-formed products in automotive, furniture, buildings etc. increases every year due to the low part-production cost and the complicated cross-sections that can be produced. The limitation with roll-forming until recent years is that one could only produce profiles with a constant cross-section in the longitudinal direction. About eight years ago ORTIC AB [1] developed a machine in which it was possible to produce profiles with a variable width (“3D roll-forming”) for the building industry. Experimental equipment was recently built for research and prototyping of profiles with variable cross-section in both width and depth for the automotive industry. The objective with the current study is to investigate the new tooling concept that makes it possible to roll-form hat-profiles, made of ultra high strength steel, with variable cross-section in depth and width. The result shows that it is possible to produce 3D roll-formed profiles with close tolerances.

Narration, Visualization and Mind : Movies in everyday life as a resource for utopian self-reflection

The paper is analyzing how people in late modern society characterized by de-traditionalization, use moving images as a cultural resource for the construction of meaningful subjective world views. As a theoretical concept with several dimensions, “sacralization of the self” (Woodhead & Heelas 2000: 344), is related to media theory. With a critical focus on ‘the self’, as a core aspect in contemporary media society Eric W. Rothenbuhler labels the individual self as one of “the sacred objects of modern culture” (Rothenbuhler 2006: 31).I want to emphasize the need for case studies in order to undertake a critical investigation about ‘the self’ and how consumption of fiction film is interconnected to spectator´s creation of self images, but also to understand how film engagement elicits self-reflection (Giddens 1991, Axelson 2008, Vaage 2009a). The paper make use of empirical data to illustrate and theoretically develop perspectives on how the audience uses fiction film in every-day life for the construction of the self, as well for the construction of more profound and long-lasting ideas of being part of a moral community (Brereton 2005, Jerslev 2006, Klinger 2008, Mikkola et al. 2007, Vaage 2009b). Some empirical findings support a conclusion that moving images creates a transitional space for the human mind, with the capacity of transporting the spectator from real life to fiction and back to real life again, helping the individual with an ongoing process of transforming the self, dealing with who you actually are, and who you want to become (Axelson 2008, Vaage 2009b).

Ökad insikt i den 3D-grafiska arbetsprocessen : Visualisering av interiörmiljöer i stillbilder

Föreliggande studie har haft för avsikt att genom enkäter undersöka likheter och skillnader mellan branschaktiva 3D-grafikers arbetsprocesser. Målet har varit att öka insikten i den 3D-grafiska arbetsprocessen för visualisering av interiörmiljöer. Studien är tänkt att identifiera vilka arbetsmoment som är mest tidskrävande och varför. En ökad insikt i denna process kan leda till förbättrad kommunikation och förståelse mellan kund och byrå. Respondenternas beskrivningar av arbetsprocessen liknade varandra och stämmer till stor del även med beskrivningar i litteraturen. De flesta av respondenterna upplevde modellering som det mest tidskrävande tekniska momentet. God kommunikation med kunden ansåg respondenterna vara viktigt för att undvika onödig korrektur, vilket beskrevs som problematiskt och tidskrävande. Respondenterna hade erfarenhet från referensmaterial av varierande kvalitet, vilket kan påverka ett projekts tidsåtgång.

Optimal V. O2max-to-mass ratio for predicting 15 km performance among elite male cross-country skiers

The aim of this study was 1) to validate the 0.5 body-mass exponent for maximal oxygen uptake (V. O2max) as the optimal predictor of performance in a 15 km classical-technique skiing competition among elite male cross-country skiers and 2) to evaluate the influence of distance covered on the body-mass exponent for V. O2max among elite male skiers. Twenty-four elite male skiers (age: 21.4±3.3 years [mean ± standard deviation]) completed an incremental treadmill roller-skiing test to determine their V. O2max. Performance data were collected from a 15 km classicaltechnique cross-country skiing competition performed on a 5 km course. Power-function modeling (ie, an allometric scaling approach) was used to establish the optimal body-mass exponent for V . O2max to predict the skiing performance. The optimal power-function models were found to be race speed = 8.83⋅(V . O2max m-0.53) 0.66 and lap speed = 5.89⋅(V . O2max m-(0.49+0.018lap)) 0.43e0.010age, which explained 69% and 81% of the variance in skiing speed, respectively. All the variables contributed to the models. Based on the validation results, it may be recommended that V. O2max divided by the square root of body mass (mL⋅min−1 ⋅kg−0.5) should be used when elite male skiers’ performance capability in 15 km classical-technique races is evaluated. Moreover, the body-mass exponent for V . O2max was demonstrated to be influenced by the distance covered, indicating that heavier skiers have a more pronounced positive pacing profile (ie, race speed gradually decreasing throughout the race) compared to that of lighter skiers.

Recorte volumétrico usando técnicas de interação 2D e 3D

A visualização de conjuntos de dados volumétricos é comum em diversas áreas de aplicação e há já alguns anos os diversos aspectos envolvidos nessas técnicas vêm sendo pesquisados. No entanto, apesar dos avanços das técnicas de visualização de volumes, a interação com grandes volumes de dados ainda apresenta desafios devido a questões de percepção (ou isolamento) de estruturas internas e desempenho computacional. O suporte do hardware gráfico para visualização baseada em texturas permite o desenvolvimento de técnicas eficientes de rendering que podem ser combinadas com ferramentas de recorte interativas para possibilitar a inspeção de conjuntos de dados tridimensionais. Muitos estudos abordam a otimização do desempenho de ferramentas de recorte, mas muito poucos tratam das metáforas de interação utilizadas por essas ferramentas. O objetivo deste trabalho é desenvolver ferramentas interativas, intuitivas e fáceis de usar para o recorte de imagens volumétricas. Inicialmente, é apresentado um estudo sobre as principais técnicas de visualização direta de volumes e como é feita a exploração desses volumes utilizando-se recorte volumétrico. Nesse estudo é identificada a solução que melhor se enquadra no presente trabalho para garantir a interatividade necessária. Após, são apresentadas diversas técnicas de interação existentes, suas metáforas e taxonomias, para determinar as possíveis técnicas de interação mais fáceis de serem utilizadas por ferramentas de recorte. A partir desse embasamento, este trabalho apresenta o desenvolvimento de três ferramentas de recorte genéricas implementadas usando-se duas metáforas de interação distintas que são freqüentemente utilizadas por usuários de aplicativos 3D: apontador virtual e mão virtual. A taxa de interação dessas ferramentas é obtida através de programas de fragmentos especiais executados diretamente no hardware gráfico. Estes programas especificam regiões dentro do volume a serem descartadas durante o rendering, com base em predicados geométricos. Primeiramente, o desempenho, precisão e preferência (por parte dos usuários) das ferramentas de recorte volumétrico são avaliados para comparar as metáforas de interação empregadas. Após, é avaliada a interação utilizando-se diferentes dispositivos de entrada para a manipulação do volume e ferramentas. A utilização das duas mãos ao mesmo tempo para essa manipulação também é testada. Os resultados destes experimentos de avaliação são apresentados e discutidos.

Implementação de um sistema autónomo para a geração de visualizações 3D de dados ambientais

Este trabalho foi realizado na Universidade da Madeira, no âmbito do Mestrado em Engenharia Informática, tendo como título “Implementação de um sistema autónomo para a geração de visualizações 3D de dados ambientais”. A visualização 3D tem vindo a ganhar terreno em áreas como o entretenimento, medicina, arquitetura e desenho de equipamentos, entre outros. Relativamente à visualização de dados ambientais (oceano e atmosfera) em 3D, esta é uma área pouco explorada. Como tal, foi proposto o estudo e criação de um sistema autónomo capaz de gerar imagens 3D de dados ambientais e disponibilizar as mesmas na web. O estudo iniciou-se com testes às ferramentas que permitem a visualização 3D de dados ambientais, de forma a escolher a que mais se adequa ao sistema a implementar. Após diversos testes às várias ferramentas, a que mais se destacou foi o IDV (Integrated Data Visualization), pelas suas funcionalidades e capacidade de ser executado de forma automática. A implementação do sistema foi efetuada ao longo de diversas etapas: pré-processamento dos dados; escolha das visualizações a disponibilizar na web; escrita do script responsável pelo processo; criação das páginas web para visualização das imagens e implementação de todo o sistema em ambiente Linux. Este sistema foi desenvolvido tendo em conta a adição de novas visualizações, assim como a alteração das visualizações existentes. A possibilidade de adicionar/alterar visualizações de forma simples também foi tida em conta, de forma a não ser necessário reestruturar todo o sistema.

Aquisição e construção de modelos estáticos análogos a reservatórios petrolíferos com tecnologia lidar e georadar

The present work develops a methodology to establish a 3D digital static models petroleum reservoir analogue using LIDAR and GEORADAR technologies. Therefore, this work introduce The methodolgy as a new paradigm in the outcrop study, to purpose a consistent way to integrate plani-altimetric data, geophysics data, and remote sensing products, allowing 2D interpretation validation in contrast with 3D, complexes depositional geometry visualization, including in environmental immersive virtual reality. For that reason, it exposes the relevant questions of the theory of two technologies, and developed a case study using TerraSIRch SIR System-3000 made for Geophysical Survey Systems, and HDS3000 Leica Geosystems, using the two technologies, integrating them GOCAD software. The studied outcrop is plain to the view, and it s located at southeast Bacia do Parnaíba, in the Parque Nacional da Serra das Confusões. The methodology embraces every steps of the building process shows a 3D digital static models petroleum reservoir analogue, provide depositional geometry data, in several scales for Simulation petroleum reservoir

Avaliação de um método de cromatografia em fase gasosa head space e estudo da estabilidade do etanol em amostras de sangue

The ethanol is the most overused psychoactive drug over the world; this fact makes it one of the main substances required in toxicological exams nowadays. The development of an analytical method, adaptation or implementation of a method known, involves a process of validation that estimates its efficiency in the laboratory routine and credibility of the method. The stability is defined as the ability of the sample of material to keep the initial value of a quantitative measure for a defined period within specific limits when stored under defined conditions. This study aimed to evaluate the method of Gas chromatography and study the stability of ethanol in blood samples, considering the variables time and temperature of storage, and the presence of preservative and, with that check if the conditions of conservation and storage used in this study maintain the quality of the sample and preserve the originally amount of analyte present. Blood samples were collected from 10 volunteers to evaluate the method and to study the stability of ethanol. For the evaluation of the method, part of the samples was added to known concentrations of ethanol. In the study of stability, the other side of the pool of blood was placed in two containers: one containing the preservative sodium fluoride 1% and the anticoagulant heparin and the other only heparin, was added ethanol at a concentration of 0.6 g/L, fractionated in two bottles, one being stored at 4ºC (refrigerator) and another at -20ºC (freezer), the tests were performed on the same day (time zero) and after 1, 3, 7, 14, 30 and 60 days of storage. The assessment found the difference in results during storage in relation to time zero. It used the technique of headspace associated with gas chromatography with the FID and capillary column with stationary phase of polyethylene. The best analysis of chromatographic conditions were: temperature of 50ºC (column), 150ºC (jet) and 250ºC (detector), with retention time for ethanol from 9.107 ± 0.026 and the tercbutanol (internal standard) of 8.170 ± 0.081 minutes, the ethanol being separated properly from acetaldehyde, acetone, methanol and 2-propanol, which are potential interfering in the determination of ethanol. The technique showed linearity in the concentration range of 0.01 and 3.2 g/L (0.8051 x + y = 0.6196; r2 = 0.999). The calibration curve showed the following equation of the line: y = x 0.7542 + 0.6545, with a linear correlation coefficient equal to 0.996. The average recovery was 100.2%, the coefficients of variation of accuracy and inter intra test showed values of up to 7.3%, the limit of detection and quantification was 0.01 g/L and showed coefficient of variation within the allowed. The analytical method evaluated in this study proved to be fast, efficient and practical, given the objective of this work satisfactorily. The study of stability has less than 20% difference in the response obtained under the conditions of storage and stipulated period, compared with the response obtained at time zero and at the significance level of 5%, no statistical difference in the concentration of ethanol was observed between analysis. The results reinforce the reliability of the method of gas chromatography and blood samples in search of ethanol, either in the toxicological, forensic, social or clinic