826 resultados para ligand-based virtual screening


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In this study the feasibility of different extraction procedures was evaluated in order to test their potential for the extraction of the volatile (VOCs) and semi-volatile constituents (SVOCs) from wines. In this sense, and before they could be analysed by gas chromatography–quadrupole first stage masss spectrometry (GC–qMS), three different high-throughput miniaturized (ad)sorptive extraction techniques, based on solid phase extraction (SPE), microextraction by packed sorbents (MEPS) and solid phase microextraction (SPME), were studied for the first time together, for the extraction step. To achieve the most complete volatile and semi-volatile signature, distinct SPE (LiChrolut EN, Poropak Q, Styrene-Divinylbenzene and Amberlite XAD-2) and MEPS (C2, C8, C18, Silica and M1 (mixed C8-SCX)) sorbent materials, and different SPME fibre coatings (PA, PDMS, PEG, DVB/CAR/PDMS, PDMS/DVB, and CAR/PDMS), were tested and compared. All the extraction techniques were followed by GC–qMS analysis, which allowed the identification of up to 103 VOCs and SVOCs, distributed by distinct chemical families: higher alcohols, esters, fatty acids, carbonyl compounds and furan compounds. Mass spectra, standard compounds and retention index were used for identification purposes. SPE technique, using LiChrolut EN as sorbent (SPELiChrolut EN), was the most efficient method allowing for the identification of 78 VOCs and SVOCs, 63 and 19 more than MEPS and SPME techniques, respectively. In MEPS technique the best results in terms of number of extractable/identified compounds and total peak areas of volatile and semi-volatile fraction, were obtained by using C8 resin whereas DVB/CAR/PDMS was revealed the most efficient SPME coating to extract VOCs and SVOCs from Bual wine. Diethyl malate (18.8 ± 3.2%) was the main component found in wine SPELiChrolut EN extracts followed by ethyl succinate (13.5 ± 5.3%), 3-methyl-1-butanol (13.2 ± 1.7%), and 2-phenylethanol (11.2 ± 9.9%), while in SPMEDVB/CAR/PDMS technique 3-methyl-1-butanol (43.3 ± 0.6%) followed by diethyl succinate (18.9 ± 1.6%), and 2-furfural (10.4 ± 0.4%), are the major compounds. The major VOCs and SVOCs isolated by MEPSC8 were 3-methyl-1-butanol (26.8 ± 0.6%, from wine total volatile fraction), diethyl succinate (24.9 ± 0.8%), and diethyl malate (16.3 ± 0.9%). Regardless of the extraction technique, the highest extraction efficiency corresponds to esters and higher alcohols and the lowest to fatty acids. Despite some drawbacks associated with the SPE procedure such as the use of organic solvents, the time-consuming and tedious sampling procedure, it was observed that SPELiChrolut EN, revealed to be the most effective technique allowing the extraction of a higher number of compounds (78) rather than the other extraction techniques studied.

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This thesis reports on research done for the integration of eye tracking technology into virtual reality environments, with the goal of using it in rehabilitation of patients who suffered from stroke. For the last few years, eye tracking has been a focus on medical research, used as an assistive tool  to help people with disabilities interact with new technologies  and as an assessment tool  to track the eye gaze during computer interactions. However, tracking more complex gaze behaviors and relating them to motor deficits in people with disabilities is an area that has not been fully explored, therefore it became the focal point of this research. During the research, two exploratory studies were performed in which eye tracking technology was integrated in the context of a newly created virtual reality task to assess the impact of stroke. Using an eye tracking device and a custom virtual task, the system developed is able to monitor the eye gaze pattern changes over time in patients with stroke, as well as allowing their eye gaze to function as an input for the task. Based on neuroscientific hypotheses of upper limb motor control, the studies aimed at verifying the differences in gaze patterns during the observation and execution of the virtual goal-oriented task in stroke patients (N=10), and also to assess normal gaze behavior in healthy participants (N=20). Results were found consistent and supported the hypotheses formulated, showing that eye gaze could be used as a valid assessment tool on these patients. However, the findings of this first exploratory approach are limited in order to fully understand the effect of stroke on eye gaze behavior. Therefore, a novel model-driven paradigm is proposed to further understand the relation between the neuronal mechanisms underlying goal-oriented actions and eye gaze behavior.

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One of the Primary Health Care strategies for adolescent health is the growth and development follow-up and the early detection of overweight adolescents. Even though the School Health Program in Brazil proposes to evaluate the nutritional state of the school population in the corresponding community health units, not all cities have adhered to the Program and many nurses do not recognize overweight as a problem in their territory. The objective of the study was to identify the nurse´s participation in the screening of overweight adolescent students in their work territory. Cross sectional study conducted in eight state supported schools of the municipality of Natal/RN and in four Primary Health Units. The total student population was 27.277. A stratified sample was statistically calculated based on the student population of the four city geographical zones: 112 North , 74 West; 108 East; and 78 South, totalizing 372 adolescents. The students were selected by a probability process where eight schools were first selected, two per district, until the number per subsample in each district was reached. Four primary health nurses, responsible for the health units were included. Two instruments were used for data collection, a screening questionnaire and a semi-structured interview form for questioning of the nurses. The content of both instruments was validated. Anthropometric and health data were collected from the students and analyzed with descriptive and analytical statistics. Interview data were transcribed and submitted to content analysis. The nursing diagnosis of overweight was identified in 50 (13,5%) of the adolescents and its association with consumption of foods that have cardiovascular risk (canned foods, pasta and fried food). An association of the nursing diagnosis was identified with family history (diabetes, hypertension, obesity, and kidney disease). The nurses judged that care of overweight adolescents was important but noted difficulties because of the absence of this population in the health units, because of their work overload, and the lack of school articulation. The nurses do not have impacting actions with this population and delegate the responsibility to other professionals. It is concluded that overweight is a nutritional problem relevant to the adolescent school population in Natal/RN, with a 13,5% prevalence and that it is related to food consumption with cardiovascular risk and family health history. The nurses consider overweight as an important public health problem but do not envision ways to maintain linkage with adolescents and with the school to promote the needed care

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Furthered mainly by new technologies, the expansion of distance education has created a demand for tools and methodologies to enhance teaching techniques based on proven pedagogical theories. Such methodologies must also be applied in the so-called Virtual Learning Environments. The aim of this work is to present a planning methodology based on known pedagogical theories which contributes to the incorporation of assessment in the process of teaching and learning. With this in mind, the pertinent literature was reviewed in order to identify the key pedagogical concepts needed to the definition of this methodology and a descriptive approach was used to establish current relations between this conceptual framework and distance education. As a result of this procedure, the Contents Map and the Dependence Map were specified and implemented, two teaching tools that promote the planning of a course by taking into account assessment still in this early stage. Inserted on Moodle, the developed tools were tested in a course of distance learning for practical observation of the involved concepts. It could be verified that the methodology proposed by the above-mentioned tools is in fact helpful in course planning and in strengthening educational assessment, placing the student as central element in the process of teaching and learning

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In the recovering process of oil, rock heterogeneity has a huge impact on how fluids move in the field, defining how much oil can be recovered. In order to study this variability, percolation theory, which describes phenomena involving geometry and connectivity are the bases, is a very useful model. Result of percolation is tridimensional data and have no physical meaning until visualized in form of images or animations. Although a lot of powerful and sophisticated visualization tools have been developed, they focus on generation of planar 2D images. In order to interpret data as they would be in the real world, virtual reality techniques using stereo images could be used. In this work we propose an interactive and helpful tool, named ZSweepVR, based on virtual reality techniques that allows a better comprehension of volumetric data generated by simulation of dynamic percolation. The developed system has the ability to render images using two different techniques: surface rendering and volume rendering. Surface rendering is accomplished by OpenGL directives and volume rendering is accomplished by the Zsweep direct volume rendering engine. In the case of volumetric rendering, we implemented an algorithm to generate stereo images. We also propose enhancements in the original percolation algorithm in order to get a better performance. We applied our developed tools to a mature field database, obtaining satisfactory results. The use of stereoscopic and volumetric images brought valuable contributions for the interpretation and clustering formation analysis in percolation, what certainly could lead to better decisions about the exploration and recovery process in oil fields

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In the past few years the interest is accomplishing a high accuracy positioning increasing. One of the methods that has been applied by the scientific community is the network based on positioning. By using multiple reference station data, it is possible to obtain centimetric positioning in a larger coverage area, in addition to gain in reliability, availability and integrity of the service. Besides, using this concept, it is possible to model the atmospheric effects (troposphere refraction and ionosphere effect). Another important question concerning this topic is related to the transmission of the network corrections to the users. There are some possibilities for this fact and an efficient one is the Virtual Reference Station (VRS) concept. In the VRS concept, a reference station is generated near to the rover receiver (user). This provides a short baseline and the user has the possibility of using a single frequency receiver to accomplish the relative positioning. In order to test this kind of positioning method, a software has been developed at São Paulo State University. In this paper, the methodology applied to generate the VRS data is described and the VRS quality is analyzed by using the Precise Point Positioning (PPP) method.

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The association of Virtual Reality (VR) to clinical practice has become common in the recent years, showing to be an additional tool on health care, especially for elderly. Its use has been related to higher therapeutic adhesion levels and well being sensation. Such emotional based aspects are often observed by subjective tools of relative validity. This study analyzed the immediate effects of varied VR contexts balance training over emotional behavior, which was observed under peaks of maximum expression of EEG waves. Methodology: 40 individuals, divided in two groups, both gender, 20 young and 20 elderly, were submitted to a 60 minutes intervention, including balance training under VR. The first 25 minutes referred to initial evaluation, general orientation and cognitive assessment by the use of Mini Mental. The next ten minutes were designated to the avatar creation and tutorial video presentation. Through the following 20 minutes, the individuals from both groups were exposed to the exact same sequence of games under virtual contexts, while submitted to electroencephalography by Emotiv EPOC® focusing Adhesion, Frustration and Meditation states. The virtual interface was provided by the Nintendo® game, Wii Fit Plus, with the scenarios Balance Bubble (1), Penguin (2), Soccer (3), Tight Rope (4) and Table Tilt (5). Finally, a questionnaire of personal impressions was applied on the 5 minutes left. Results: data collected showed 64,7% of individuals from both groups presented higher concentration of adhesion peaks on Balance Bubble game. Both groups also presented similar behavior regarding meditation state, with marks close to 40%, each, on the same game, Table Tilt. There was divergence related to the frustration state, being the maximum concentration for the young group on the Soccer game (29,3%), whilst the elderly group referred highest marks to Tight Rope game (35,2%). Conclusion: Findings suggest virtual contexts can be favorable to adhesion and meditation emotional patterns induction, regardless age and for both sexes, whilst frustration seems to be more related to cognitive motor affordance, likely to be influenced by age. This information is relevant and contributes to the orientation for the best choice of games applied in clinical practice, as for other studies regarding this topic

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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The material octakis[3-(3-amino- 1,2,4-triazole)propyl]octasilsesquioxane (ATZ-SSQ) was synthesized and its potential was assessed for Cu(II), Ni(II), Co(II), Zn(II) and Fe(III) from their ethanol solutions and compared with related 3-amino-1,2,4-triazole-propyl modified silica gel (ATZ-SG). The adsorption was performed using a batchwise process and both organofunctionalized surfaces showed the ability to adsorb the metal ions from ethanol solution. The Langmuir model allowed to describe the sorption of the metal ions on ATZ-SSQ and ATTZ-SG in a satisfactory way. The equilibrium is reached very quickly Q min) for ATZ-SSQ, indicating that the adsorption sites are well exposed. The maximum metal ion uptake values for Cu(II), Co(II), Zn(II), Ni(II) and Fe(III) were 0.86, 0.09, 0.19, 0.09 and 0.10 mmol g(-1), respectively, for the ATZ-SSQ, which were higher than the corresponding values 0.21, 0.04, 0.14, 0.05 and 0.07 mmol g(-1) achieved with the ATZ-SG. In order to obtain more information on the metal-ligand interaction of the complexes on the surface of the ATZ-SSQ, Cu(II) was used as a probe to determine the arrangements of the ligands around the central metal ion by electron spin resonance (ESR). The ATZ-SSQ was used for the separation and determination (in flow using a column technique) of the metal ions present in commercial ethanol. (c) 2008 Elsevier B.V. All rights reserved.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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Hemicelluloses are polysaccharides of low molecular weight containing 100 to 200 glycosidic residues. In plants, the xylans or the hemicelluloses are situated between the lignin and the collection of cellulose fibers underneath. The xylan is the most common hemicellulosic polysaccharide in cell walls of land plants, comprising a backbone of xylose residues linked by beta-1,4-glycosidic bonds. So, xylanolytic enzymes from microorganism have attracted a great deal of attention in the last decade, particularly because of their biotechnological characteristics in various industrial processes, related to food, feed, ethanol, pulp, and paper industries. A microbial screening of xylanase producer was carried out in Brazilian Cerrado area in Selviria city, Mato Grosso do Sul State, Brazil. About 50 bacterial strains and 15 fungal strains were isolated from soil sample at 35 A degrees C. Between these isolated microorganisms, a bacterium Lysinibacillus sp. and a fungus Neosartorya spinosa as good xylanase producers were identified. Based on identification processes, Lysinibacillus sp. is a new species and the xylanase production by this bacterial genus was not reported yet. Similarly, it has not reported about xylanase production from N. spinosa. The bacterial strain P5B1 identified as Lysinibacillus sp. was cultivated on submerged fermentation using as substrate xylan, wheat bran, corn straw, corncob, and sugar cane bagasse. Corn straw and wheat bran show a good xylanase activity after 72 h of fermentation. A fungus identified as N. spinosa (strain P2D16) was cultivated on solid-state fermentation using as substrate source wheat bran, wheat bran plus sawdust, corn straw, corncob, cassava bran, and sugar cane bagasse. Wheat bran and corncobs show the better xylanase production after 72 h of fermentation. Both crude xylanases were characterized and a bacterial xylanase shows optimum pH for enzyme activity at 6.0, whereas a fungal xylanase has optimum pH at 5.0-5.5. They were stable in the pH range 5.0-10.0 and 5.5-8.5 for bacterial and fungal xylanase, respectively. The optimum temperatures were 55C and 60 A degrees C for bacterial and fungal xylanase, respectively, and they were thermally stable up to 50 A degrees C.

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In this paper we present the methodological procedures involved in the digital imaging in mesoscale of a block of travertines rock of quaternary age, originating from the city of Acquasanta, located in the Apennines, Italy. This rocky block, called T-Block, was stored in the courtyard of the Laboratório Experimental Petróleo "Kelsen Valente" (LabPetro), of Universidade Estadual de Campinas (UNICAMP), so that from it were performed Scientific studies, mainly for research groups universities and research centers working in brazilian areas of reservoir characterization and 3D digital imaging. The purpose of this work is the development of a Model Solid Digital, from the use of non-invasive techniques of digital 3D imaging of internal and external surfaces of the T-Block. For the imaging of the external surfaces technology has been used LIDAR (Light Detection and Range) and the imaging surface Interior was done using Ground Penetrating Radar (GPR), moreover, profiles were obtained with a Gamma Ray Gamae-spectômetro laptop. The goal of 3D digital imaging involved the identification and parameterization of surface geological and sedimentary facies that could represent heterogeneities depositional mesoscale, based on study of a block rocky with dimensions of approximately 1.60 m x 1.60 m x 2.70 m. The data acquired by means of terrestrial laser scanner made available georeferenced spatial information of the surface of the block (X, Y, Z), and varying the intensity values of the return laser beam and high resolution RGB data (3 mm x 3 mm), total points acquired 28,505,106. This information was used as an aid in the interpretation of radargrams and are ready to be displayed in rooms virtual reality. With the GPR was obtained 15 profiles of 2.3 m and 2 3D grids, each with 24 sections horizontal of 1.3 and 14 m vertical sections of 2.3 m, both the Antenna 900 MHz to about 2600 MHz antenna. Finally, the use of GPR associated with Laser Scanner enabled the identification and 3D mapping of 3 different radarfácies which were correlated with three sedimentary facies as had been defined at the outset. The 6 profiles showed gamma a low amplitude variation in the values of radioactivity. This is likely due to the fact of the sedimentary layers profiled have the same mineralogical composition, being composed by carbonate sediments, with no clay in siliciclastic pellitic layers or other mineral carrier elements radioactive

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This study evaluated the performance of crude total antigen (CTA) and fucose-mannose ligand antigen (FML) in an enzyme-linked immunosorbent assay for diagnosis of canine visceral leishmaniasis (CVL). The assays used sera from known negative controls (n = 30), clinically symptomatic (n = 30) and oligosymptomatic (n = 30) parasitologically proven infection (by microscopy). Aspirates of popliteal lymph node from infected canines were colleted to score parasitism and compared with the ELISA results. The study indicated that FML used in ELISA provided high sensitivity for detecting oligosymptomatic dogs (90%) and CTA showed greater sensitivity than FML for symptomatic canines (90%). In oligosymptomatic dogs, specificity was 100% for CTA-ELISA, but in symptomatic dogs, FML specificity was higher (96.7%) than CTA-ELISA (93.3%). A significant correlation was observed between the degree of parasitism and the results obtained in CTA-ELISA. Since no available antigen offers 100% specificity and sensitivity for CVL diagnosis, the choice of antigen used must depend on the aim of the investigation. (C) 2008 Elsevier B.V. All rights reserved.

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