Modelagem molecular na caracterização eletrônica de oligopeptídeos e na descrição quântica da interação fármaco-receptor

In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

Glucose consume and growth of E. coli under electromagnetic field

E. coli,em caldo glicosado,foi submetida a campo eletromagnético de intensidade 5G, gerado por fonte de tensão alternada de 60 Hz . Os crescimento e consumo de glicose foram avaliados através do teste não-paramétrico de Mann-Whitney para comparação de dois grupos. Após 8 h de exposição encontraram-se menor valor da glicose residual e maior turbidez nos tubos expostos ao campo evidenciando efeito positivo deste. A causa deste efeito no consumo da glicose pode ser pela estimulação de sistema de transporte de glicose, como a Difusão Facilitada ou por um tipo de fenômeno chamado ressonância ciclotrônica. O aumento do crescimento pode ser pelo encurtamento da lag phase e estimulação da log phase.

As fontes de desgaste físico e emocional e a Síndrome de Burnout no setor de transporte coletivo urbano de Natal

Recognizing the importance the workplace has on mental health of the individual, the objective of this study was to investigate the relationship between the burnout syndrome and the sources of physical and emotional wear which permeate the work conditions of the urban public transport system of the city of Natal. Although existent in international literature, research on burnout in the professional transport category and studies directed to this category are not a tradition in Brazil. The research was carried out using 412 drivers and money-changers of two transport companies of Natal. To collect the data, two questionnaires and a semi-structured interview were used. The first instrument, developed and validated during the research, investigated the sources of wear and the second, the syndrome of burnout. As its main results, two sources of empirical wear were identified as follows: (1) the Conflict of Values and the Lack of Justice at the Workplace, (2) Union and Reward. Besides these, it was observed that there is an incidence of the syndrome of burnout among the drivers and money-changers of urban transport by bus, not only in the caring occupations studied before in Natal and Brazil and that this incidence is related to the sources of wear which permeate the work conditions of these professionals

Território usado e transporte coletivo : mobilidade e acessibilidade no Bairro Lagoa Azul Natal/RN

Transport systems involved the use of territory in different Brazilian cities with regard to the occupation of road systems in urban areas. The implementation of systems engineering and transport infrastructure such as roads (roads), signs, stops, stations and complex road (bridges, viaducts and tunnels) are not used in the same way in the area. The subway is not even use the bus and vice versa. The time spent in travel, the time to access and the number of trips made by passengers in each way of transport is not the same. The use of transport systems in the territory, therefore, takes place through a whole in the current period we are in the technicalscientific and informational. This work addresses, however, the area used as a synonym of geographical area, analyzed by two categories of analysis, systems of objects formed by the fixed and the systems formed by the action flows. The system analyzed is the public transport by bus and population displacement that makes using this medium with source destination from home to work and has as empirical cut the Lagoa Azul located in the district administrative area north of Natal / RN. The general objective of this research is to understand the extent to which public transport has contributed to the socio-spatial accessibility of the residents of Barrio Blue Lagoon, located in Natal-RN, emphasizing the way home and the workplace. To reach the general objective of this dissertation, a study was made in light of the line which the methodological empirical facts, statistical data and theoretical knowledge of the events that occur in the quarter related to the Lagoa Azul economic aspects. Use for this, the concepts of mobility and Accessibility

Numerical simulation of a radial diffuser turbulent airflow

In the present work are presented results from numerical simulations performed with the ANSYS-CFX (R) code. We have studied a radial diffuser flow case, which is the main academic problem used to study the flow behavior on flat plate valves. The radial flow inside the diffuser has important behavior such as the turbulence decay downstream and recirculation regions inside the valve flow channel due to boundary layer detachment. These flow structures are present in compressor reed valve configurations, influencing to a greater extent the compressor efficiency. The main target of the present paper was finding the simulation set-up (computational domain, boundary conditions and turbulence model) that better fits with experimental data published by Tabatabai and Pollard. The local flow turbulence and velocity profiles were investigated using four different turbulence models, two different boundary conditions set-up, two different computational domains and three different flow conditions (Re-in - Reynolds number at the diffuser inlet). We used the Reynolds stress (BSL); the k-epsilon; the RNG k-epsilon; and the shear stress transport (SST) k-omega turbulence models. The performed analysis and comparison of the computational results with experimental data show that the choice of the turbulence model, as well as the choice of the other computational conditions, plays an important role in the results physical quality and accuracy. (c) 2007 Elsevier B.V. All rights reserved.

Gene expression modulation by chalcopyrite and bornite in Acidithiobacillus ferrooxidans

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

MS2SV: Tradução de modelos em Simulink para VHDL-AMS

This paper presents a methodology and a tool for projects involving analogue and digital signals. A sub-systems group was developed to translation a Matlab/Simulink model in the correspondent structural model described in VHDL-AMS. The developed translation tool, named of MS(2)SV, can reads a file containing a Simulink model translating it in the correspondent VHDL-AMS structural code. The tool also creates the directories structure and necessary files to simulate the model translated in System Vision environment. Three models of D/A converters available commercially that use R-2R ladder network were studied. This work considers some of challenges set by the electronic industry for the further development of simulation methodologies and tools in the field of mixed-signal technology. Although the objective of the studies has been the D/A converter, the developed methodology has potentiality to be extended to consider control systems and mechatronic systems.

Mecanismos de absorção de aminoácidos e oligopeptídios. Controle e implicações na dietoterapia humana

The mechanisms involved in the absorption of amino acids and oligopeptides are reviewed regarding their implications in human feedings. Brush border and basolateral membranes are crossed by amino acids and di-tripeptides by passive (facilitated or simple diffusion) or active (Na + or H + co-transporters) pathways. Active Na +-dependent system occurs mainly at brush border and simple diffusion at basolateral, both membranes have the passive facilitated transport. Free-amino acids use either passive or active transport systems whereas di-tripeptides do mainly active (H + co-transporter). Brush border have distinctive transport system for amino acids and di-tripeptides. The former occurs mainly by active Na + dependency whereas the later is active H +-dependent with little affinity for tetra or higher peptides. Free amino acids are transported at different speed by saturable, competitive carriers with specificity for basic, acidic or neutral amino acids. Di and tripeptides have at least two carriers both electrogenic and H +-dependent. The basolateral membrane transport of amino acids is mostly by facilitated diffusion while for di-tripeptides it is an active anion exchange associated process. The main regulation of amino acids and di-tripeptide transport is the presence o substrate at the mucosal membrane with higher the substrate higher the absorption. Di and tripeptides are more efficiently absorbed than free amino acids which in turns are better absorbed than oligopeptides. So di-tripeptides result in better N-retention and is particularly useful in cases of lower intestinal absorption capacity. The non-absorbed peptides are digested and fermented by colonic bacteria resulting short-chain fatty acids, dicarboxylic acids, phenolic compounds and ammonia. Short-chain fatty acid provides energy for colonocytes and bacteria and the ammonia not fixed by bacteria returns to the liver for ureagenesis.

Kinetic study of the plastoquinone pool availability correlated with H2O2 release in seawater and antioxidant responses in the red alga Kappaphycus alvarezii exposed to single or combined high light, chilling and chemical stresses

Under biotic/abiotic stresses, the red alga Kappaphycus alvarezii reportedly releases massive amounts of H2O2 into the surrounding seawater. As an essential redox signal, the role of chloroplast-originated H2O2 in the orchestration of overall antioxidant responses in algal species has thus been questioned. This work purported to study the kinetic decay profiles of the redox-sensitive plastoquinone pool correlated to H2O2 release in seawater, parameters of oxidative lesions and antioxidant enzyme activities in the red alga Kappaphycus alvarezii under the single or combined effects of high light, low temperature, and sub-lethal doses of 3-(3,4-dichlorophenyl)-1,1-dimethylurea (DCMU) and 2,5-dibromo-3-methyl-6-isopropyl-p-benzoquinone (DBMIB), which are inhibitors of the thylakoid electron transport system. Within 24 h, high light and chilling stresses distinctly affected the availability of the PQ pool for photosynthesis, following Gaussian and exponential kinetic profiles, respectively, whereas combined stimuli were mostly reflected in exponential decays. No significant correlation was found in a comparison of the PQ pool levels after 24 h with either catalase (CAT) or ascorbate peroxidase (APX) activities, although the H2O2 concentration in seawater (R = 0.673), total superoxide dismutase activity (R = 0.689), and particularly indexes of protein (R = 0.869) and lipid oxidation (R = 0.864), were moderately correlated. These data suggest that the release of H2O2 from plastids into seawater possibly impaired efficient and immediate responses of pivotal H2O2-scavenging activities of CAT and APX in the red alga K. alvarezii, culminating in short-term exacerbated levels of protein and lipid oxidation. These facts provided a molecular basis for the recognized limited resistance of the red alga K. alvarezii under unfavorable conditions, especially under chilling stress. © 2006 Elsevier B.V. All rights reserved.

Mitigating systematic errors for single frequency GPS receivers employing a penalized least squares methodology

Among the positioning systems that compose GNSS (Global Navigation Satellite System), GPS has the capability of providing low, medium and high precision positioning data. However, GPS observables may be subject to many different types of errors. These systematic errors can degrade the accuracy of the positioning provided by GPS. These errors are mainly related to GPS satellite orbits, multipath, and atmospheric effects. In order to mitigate these errors, a semiparametric model and the penalized least squares technique were employed in this study. This is similar to changing the stochastical model, in which error functions are incorporated and the results are similar to those in which the functional model is changed instead. Using this method, it was shown that ambiguities and the estimation of station coordinates were more reliable and accurate than when employing a conventional least squares methodology.

Estabilização de sistemas fuzzy T-S incertos usando realimenta̧ão derivativa

In some practical problems, for instance, in the suppression of vibration in mechanical systems, the state-derivative signals are easier to obtain than the state signals. Thus, a method for state-derivative feedback design applied to uncertain nonlinear systems is proposed in this work. The nonlinear systems are represented by Takagi-Sugeno fuzzy models during the modeling of the problem, allowing to use Linear Matrix Inequalities (LMIs) in the controller design. This type of modeling ease the control design, because, LMIs are easily solved using convex programming technicals. The control design aimed at system stabilisation, with or without bounds on decay rate. The efficiency of design procedure is illustrated through a numerical example.

Exatidão, precisão e reprodutibilidade de medidas dentárias em modelos de gessso e imagem tridimensional

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Programação linear inteira aplicada ao aproveitamento do palhiço da cana-de-açúcar

Pós-graduação em Agronomia (Energia na Agricultura) - FCA

Influência do espaçamento e poda de produção sobre a produtividade e aspectos tecnológicos do maracujá amarelo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Modelagem de séries de monitoramento de nível freático em área de afloramento do sistema aquífero guarani (sag) sob influência de diferentes usos agrícolas da terra

Pós-graduação em Agronomia (Irrigação e Drenagem) - FCA