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.

Política ambiental e desenvolvimento urbano na serra do periperi em Vitória da conquista - BA

This present dissertation has as its aim of study an analysis of the environmental policy and the urban development at the Periperi Hill. Such analysis arose due to concerns related to the disordered occupation in that Hill and also due to the environmental problems caused by this occupation. By opening roads and developing areas for housing and mineral extraction activities, man has altered considerably the landscape natural balance in that hill and caused among other difficulties, grave environmental problems, such as the erosin at the hill coast, deforestation, obstruction and pollution of the Verruga River. Therefore, in 1998 it was decreed by the Municipal Public Power that Periperi Hill became an Environmental Preservation Area with a Unit of Conservation known as Periperi Hill Municipal Park, an environmental policy implemented at the Hill that aims to hinder this occupation and to protect areas that are of great environmental importance to the city. It looking at what is now exposed and aiming to consider the Periperi Hill s environmental policy and the relationship of the occupation process, that this present work has the objective of understanding how the expansion of the city s urban network in Vitória da Conquista BA and the mineral activities cause an influence in the process of environmental degradation at the Periperi Hill

Spatial variability of physical attributes of an alfisol under different hillslope curvatures

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

Influência do relevo e erosão na variabilidade espacial de um Latossolo em Jaboticabal (SP)

Com o objetivo de avaliar as relações entre formas de paisagem e erosão em um Latossolo Vermelho eutroférrico (LVef) por meio de técnicas geoestatísticas na Fazenda Santa Isabel, município de Jaboticabal (SP), identificaram-se modelos de paisagem côncavo e linear. Coletaram-se amostras de solo em ambas as formas de paisagem em uma malha regular espaçada de 50 x 50 m em sete transeções na profundidade de 0,00-0,20 m, totalizando 412 pontos em 93 ha. Determinou-se a erodibilidade dos solos pelo método indireto, granulometria, bem como o carbono orgânico para cada ponto da malha, sendo esses valores usados na estimativa do potencial natural de erosão (pne). Os dados obtidos das propriedades de solo, erodibilidade e potencial natural de erosão foram analisados por meio de estatística descritiva e geoestatística com a modelagem de semivariogramas, sendo este utilizado para a confecção de mapas de krigagem. Segundo os resultados, as propriedades do solo e do pne apresentaram maior variabilidade espacial na pedoforma côncava, apesar de esta forma de paisagem apresentar menores perdas de solo por erosão e menor variabilidade espacial da erodibilidade. Deste modo, conclui-se que a erosão não adicionou variabilidade espacial para as propriedades do solo na mesma magnitude do relevo.

Um lugar que passa e sobrevive:o passado e o presente na Vila de Ponta Negra

The Ponta Negra borough is a part and the originally core of Ponta Negra quarter, placed on the South area of Natal/RN city. Its population was constituted by fishermen whose, beyond the fishing work, cultivated small plantations, made carbon and lace. For a long period of time, the borough was isolated from the rest of the city because of the great ground distance and due the fact that the local inhabitants found their own maintenance on the place. The scenery was being little by little modified from de 80 s because of the neighborhood urban development, that became one of the most searching tourism places in the city that turns the borough into a expensive place to live, with plenty of entertainment and high income, due the new habitation standards, new economic activities, new inhabitants belonging to higher social classes, new habits and way of living. The present work aims to verify weather or not, in the middle of all changes, the original social actors that still live in the Ponta Negra borough, are able to keep the traditional community bounds that once guided their existences. On that sense, we will analyze the conflicts that pass through the community, with attention on the sociability, space usage and appropriation

Variabilidade espacial da textura de um latossolo vermelho eutroférrico sob cultivo de cana-de-açúcar

Estudos regionais mais detalhados, utilizando modelos de paisagem e geoestatística, têm demonstrado que, em áreas consideradas homogêneas, sob uma única classe de solo, existe dependência espacial de atributos granulométricos. Visando a avaliar a variabilidade espacial de atributos granulométricos em Latossolo Vermelho eutroférrico, foram feitas amostragens do solo em intervalos regulares de 50 m, em forma de malha, totalizando 306 pontos de amostragem. Foram coletadas amostras nas profundidades de 0-0,2 m e 0,6-0,8 m para a determinação da argila, silte, areia total (AT), areia grossa (AG), areia média (AM), areia fina (AF) e areia muito fina (AMF). Os dados foram submetidos à análise estatística descritiva, geoestatística e interpolação por krigagem. Os valores do coeficiente de variação apresentaram-se baixos para argila, médios para silte, AT, AF, AM e AMF e altos para AG. Observou-se ocorrência de dependência espacial para todas as variáveis com grau moderado de dependência espacial, com os maiores alcances ocorrendo na profundidade de 0-0,2 m. Os latossolos, apesar de serem homogêneos, mesmo em áreas de mesma classe de solo e manejo, apresentaram variabilidade diferenciada para os atributos granulométricos.

Variabilidade espacial de atributos mineralógicos de um latossolo sob diferentes formas do relevo: I - mineralogia da fração argila

A distribuição dos minerais da fração argila depende de condições pedoambientais específicas. O estudo das relações entre atributos desses minerais e locais específicos de sua ocorrência na paisagem torna-se importante para o entendimento das relações entre a mineralogia e os demais atributos do solo. Este trabalho teve como objetivo avaliar os atributos cristalográficos, as razões Gt/(Gt+Hm) e Ct/(Ct+Gb) dos minerais da fração argila (hematita, goethita, caulinita e gibbsita) e o padrão de distribuição espacial destes em um Latossolo Vermelho eutroférrico sob cultivo de cana-de-açúcar há mais de 30 anos, com colheita no sistema cana crua. As amostras de solo foram coletadas nos pontos de cruzamento de uma malha, georreferenciados, com intervalos regulares de 10 m, e dimensão de 100 x 100 m, na profundidade de 0,2-0,4 m, totalizando 119 pontos, em uma área de 1 ha. As amostras de solos foram analisadas quimicamente. Posteriormente, a fração argila foi submetida à difração de raios X. Foram feitas as análises estatísticas e geoestatísticas dos atributos cristalográficos dos minerais analisados. Mapas de krigagem foram realizados para a visualização da variabilidade espacial dos atributos. Todos os atributos estudados apresentaram dependência espacial, e os atributos mineralógicos apresentaram-se relacionados com variações das formas do relevo. A gibbsita apresentou o maior diâmetro médio do cristal (DMC) entre os minerais da fração argila estudados, e a goethita foi o mineral que apresentou a maior variação do DMC e da largura à meia altura. Os maiores valores do DMC da goethita, hematita e gibbsita foram encontrados no compartimento II, caracterizado por uma área côncavo-convexa.

Mineralogy of the clay fraction of Alfisols in two slope curvatures: III - spatial variability

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

Política de atenção à saúde do idoso em Mossoró/RN: potencialidades e possibilidades para promoção do envelhecimento saudável no estado do Rio Grande do Norte

It discusses the Health Care of the Elderly in the town of Mossoró, traversing the paths that discussed the history of health care, which has been altered by the new (con) formation and required adjustments of society which led the development and implementation of the National Health Care for the Elderly with the backdrop of the guiding principles of the Health System - SUS. The goals outlined were: To map the implementation of the policy of health care for the elderly in Mossoró considering whether this is based on the principles and guidelines of the NHS and National Health Policy of the Elderly; Check if health promotion is seen as a strategy that favors the elderly mossoroenses the possibility of healthy aging; identify the discourse of the elderly about the aging process and the strategies you use to take care of your needs. Applies as a methodological strategy BOAS, complemented by interviews with twenty (20) elderly residents of Mossoró with a view to understand the objective elements, and the political and subjective traits that express a regularity which marks the area of health care mossoroense elderly. The data were tabulated and the BOAS divided into nine sections for analysis. The speeches were transcribed seized and subjected to a thorough reading that allowed the visualization of issues that have been examined with theoretical and methodological support to the model proposed by Boaventura de Souza Santos (2006) designated this cosmopolitan reason being supported by three meta-sociological procedures, namely, the sociology of absences, the sociology of translation work and emergencies. It appears as a result the exclusion and discrimination of the elderly in different social settings, a condition that prevents them from being aware of their importance as citizens deserving of decent treatment and respect for the family, society and the government, when addressing health the elderly said the need to propose alternative models of care that has the paradigm of health promotion. We conclude that in these areas, meetings are held, to draw lines that were heterogeneous because they were built by the dissimilarities that engender incessantly and show that although we have advanced regarding the attention of the elderly in Mossoró there is still a long way to go in order to meet the needs revealed by the elderly. It is suggested that the practice of trial-creation-differentiation, while highlighting the historical and procedural dimension, deconstructions and negotiations with collective effects. A democratic paradigm and analytical creeps: the constitution are moments of Health Care for the Elderly shaping a new landscape in the town of Mossoró.

Estrutura genética populacional de Heliconius erato e Heliconius melpomene (Lepidoptera: Nymphalidae) em fragmentos de Mata Atlântica do Rio Grande do Norte

Extensive studies using molecular markers on butterflies have shown how a highly fragmented landscape may result in the reduction of gene flow among patches of habitat and, consequently, increase genetic differentiation among populations. However, little is known about Heliconius geographical structure and the effects of fragmentation on the connectivity of populations. Furthermore, findings on the effects of the population structure on the dynamics of mimicry evolution in Heliconius butterflies need to be tested in H. erato and H. melpomene specimens found in other locations other than Central and northern South Americas. For the present study, we had two motivations: (1) compare the population structure of H. erato and H. melpomene given the highly fragmented Brazil s Atlantic Forest habitat; and (2) studying population structure of co-mimics could give us insights into the dynamics of mimicry evolution. For this, we analysed the spatial structure and connectivity of eight populations of Heliconius butterflies, in a total of 137 H. erato specimens and 145 H. melpomene specimens, using nine microsatellites loci, 1144 AFLPs markers and 282 mitochondrial DNA sequences. In general, both species exhibited evidence of population subdivision but no isolation by distance indicating some extent of genetic differentiation among populations. Contrary to Kronforst & Gilbert s (2008) Costa Rican Heliconius, H. melpomene exhibited more genetic differentiation than H. erato based on nuclear markers. However, for mitochondrial DNA, H. erato populations showed more genetic differentiation than H. melpomene. Our results corroborate to other studies on Heliconius butterflies concerning the pronounced population subdivision and local genetic drift found in this genus. Nevertheless, the pattern of this differentiation varies significantly from the pattern found in studies conducted in Central America, where H. erato is generally more differentiated and structured than H. melpomene, based on nuclear markers. This different pattern may reflect different evolutionary histories of Heliconius species in Northeastern Brazil s Atlantic Forest

Análise dos remanescentes de mata atlântica do Estado do Rio Grande do Norte : uma perspectiva em alta resolução

The habitat loss and fragmentation are considered the main threats to the biodiversity. These threats operate at the landscape level, which drives the need to manage entire landscapes, not just its components. Although systematic monitoring of the Atlantic Forest biome has been ongoing since the late eighties, current data on forest fragmentation for the sub-region of Pernambuco are practically nonexistent. This study aimed to map out, with high spatial resolution, the remnants of Atlantic forest in Rio Grande do Norte, and conduct a landscape level analysis. The results show that the landscape is highly fragmented, where about 13.6% to 17% of biome remains. Most of the fragments is less than 10 ha, while a few fragments have area larger than 100 ha. Although the high degree of fragmentation, the average distance between fragments found was small (128 m), this estimate is lower than has been observed for the biome (1440m). There is evidence that abrupt changes in the quantification of landscape structure can occur when one observes the fragmentation at high spatial resolution. The results presented here can be used in management actions, in order to make the scenario more conducive to maintaining biodiversity.

Quantificação das classes de erosão por tipo de uso do solo no município de Franca - SP

Impactos ambientais causados pelas atividades agropecuárias sobre o meio rural podem ser constatados quando são analisadas as paisagens da região. Vários estudos demonstraram que informações da paisagem obtidas a partir de imagens fotográficas são indispensáveis para o diagnóstico do processo erosivo do solo, aspecto indispensável no planejamento conservacionista. Neste trabalho, utilizando-se de técnicas de fotointerpretação, foi realizada a quantificação das classes de erosão acelerada no município de Franca - SP, relacionando-as com os tipos de cobertura vegetal. A coleção de fotografias aéreas empregadas foi produzida pela Base Aerofotogrametria e Projetos S.A., com escala aproximada 1:35.000, em outubro de 1990. Elaboraram-se cartas temáticas do uso/ocupação do solo e dos estados erosivos presentes em cada tipo de cobertura vegetal do solo, estabelecendo-se, em seguida, as relações entre a erosão acelerada e os tipos de comunidades vegetais do município de Franca. Os resultados obtidos mostraram que, nesse município, o solo agrícola encontra-se relativamente conservado, apresentando 74,23% da área com erosão laminar ligeira/moderada. Os diferentes usos/ocupações do solo influenciaram de modos distintos na manifestação do processo erosivo.

Agricultura familiar, multifuncionalidade da agricultura e ruralidade: interfaces de uma realidade complexa

The last decades witnessed the revitalization of the debate around family farming with the addition of discussions regarding the multiple functions of agriculture, given the fact that rural areas are longer devoted exclusively to agricultural activities. In the Brazilian context, we believed that this debate must be permeated by analyses of how differentiated processes of land distribution and economic development, and the resulting types of agriculture, generate specific ruralities with characteristics such as, in the case of family farming, the maintenance of social and work practices marked by the relations among relatives and neighbours. It is in this light that this research analyses family agriculture in a rural area of Ouro Fino-MG, its historical heritage, and its participation in the creation of a physical and human landscape that greatly contributes to the attractiveness of the region.

Os efeitos da estrutura de habitat sobre as comunidades de aranhas em uma floresta de caatinga do nordeste brasileiro

The inherent complexity of natural communities is a challenge to our understanding about how the habitat influences the abundance, local distribution and species diversity. The habitat can influence community structure in multiple ways and elucidate these relationships has provoked a lot of debate in ecology. The habitat heterogeneity hypothesis states that an increase in habitat heterogeneity (number of habitats) leads to an increase in species diversity in the landscape due to an expansion in niche dimensions. This study aims to identify whether this hypothesis is valid for the spiders that inhabit a locality in the Caatinga of northeastern Brazil. Cursorial and arboreal spiders were sampled in 30 plots within an area of Caatinga together with measures of environmental complexity, habitat heterogeneity and environmental parameters related to multiple aspects of vegetation architecture and species composition of woody plants. Stepwise multiple regressions were used to define which local environmental parameters best explain the variation in arboreal and cursorial spiders richness. Then a NMDS (Nonmetric multidimensional scaling) was used to reduce the number of predictive variables to those who are the most important and best represent the variation in spiders richness associated with the environment they were sampled. The results show a clear segregation between the guilds of arboreal and cursorial spiders, both related to what kind of environmental variables best explain its variation as well as in relation to what part of the vegetation they occupy

Paisagens sonoras, tempos e autoformação

Les sociétés actuelles vivent des temps de vitesse, de l'individualisme, de l'absence d'enracinement historique: en harmonie avec le processus de formation de la civilisation du monde occidental contemporain profondément marqué par le paradigme de la globalisation. La pollution visuelle et sonore des grandes villes est, en même temps, l'expression de la pollution des sens et des affections humaines. En reflétant sur ce processus, la thèse discuter em faveur d'une formation réglée dans la logique du sensible qu'il a dans l'écouter près de la nature (Lévi-Strauss) un de leurs piliers épistémologiques ondamentales. Cette forme de penser et vivre reconnaît dans l'autoformation (Edgar Morin), et dans l'exercice de construction, par le sujet, de leurs propres paysages sonores (Murray Schafer), deux opérateurs cognitifs capables de nourrir les principes de la diversité, complexité, interdépendance et respect à la nature (Fritjof Capra). Dans le parcours argumentatif de la thèse gagnent emphase les savoirs de la tradition, les pratiques et les connaissances produites par les sociétés le plus proche de la nature qui, par des stratégies cognitives ouvertes et des polyphoniques, donnent importance aux facultés sensibles et à la complémentarité des deux itinéraires de la pensée: symbolique/mythologique/magique et empirique/technique/rationnel (Edgar Morin). Proche d'une perspective autobiographique, la thèse se présente dans la forme narrative d'un registre avec des évocations poétiques, philosophiques et musicales germées de l'écouter d'un paysage particulier, la Lagon du Piató, localisé dans la région de l'Assu (Rio Grande do Norte) et, en particulier, des récits et des évocations de mémoire d'un de leurs habitants auxlesquels nous pourrions appeler d'un philosophe de la nature , Francisco Lucas da Silva (Chico Lucas). Ensuite, ils sont décrits non-place (Marc-Augé) des scénarios métropolitains, en discutant ainsi les excès de pollution sonore, visuelle et de l'afection. En ayant comme estimé une éducation complexe ancrée dans non séparation il entre réforme de l'éducation et reforme de la pensée, de la formation et autoformation (Edgar Morin), à la fin, la thèse propose des ateliers d'expérimentation de l'écouter sensible entre des jeunes et des enfants sur le contexte scolaire, en pariant dans les futures générations (Ilya Prigogine) pour la reconstruction d'un monde plus juste et solidaire