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.

Geometrizando no segundo ciclo :relato de uma intervenção pedagógica voltada à construção de conceitos geométricos no ensino fundamental

This work has proposed to relate the experience product of a pedagogical intervention, performed in a public institution of teaching situated in this capital. It had as objective to validade the applying of a teaching module of geometry, more specifically about the conceptions of perimeter and área in the second cycle of fundamental teaching. This dissertation has presented the problematic which involves the teaching of geometry in different contexts. It has adopted the broach of the radical constructivism while methodological theoretical referencial through which it has tried to explain the phenomena that involves the teaching and the apprenticeship. It appropriates Jean s Piaget contributions related to the development stages, while referencial that will dialogue in the search by sense and comprehension of the geometric apprenticeship process and it runs over Richard s Skemp (1980) theory in order to explicit the student s apprenticeship according to the levels of instrumental comprehesion and relacional comprehension . The research has presented datum related to initial diagnosis evaluantion, the pedagogical intervention and analysis of the activities and students perfomance displaying still the results of the final evaluation. According to the results got, we could check the students group growth front to the acquisition of the concepts of perimeter and área in comparison with the previous knowledges presented in the initial diagnosis evoluation of the students participants of the research. We have concluded evaluating the objectives of the research, connecting the strategies and reasoning employed by the students in order to resolve the questions and then to reach the objectives proposed by the teaching module. We have presented still the main obstacles to the apprenticeship of such concepts

Um estudo sobre a apreciação do raciocínio matemático na formação inicial de professores

The present work focused on developing teaching activities that would provide to the student in initial teacher training, improving the ability of mathematical reasoning and hence a greater appreciation of the concepts related to the golden section, the irrational numbers, and the incommensurability the demonstration from the reduction to the nonsensical. This survey is classified itself as a field one which data collection were inserted within a quantitative and qualitative approach. Acted in this research, two classes in initial teacher training. These were teachers and employees of public schools and local governments, living in the capital, in Natal Metropolitan Region - and within the country. The empirical part of the research took place in Pedagogy and Mathematics courses, IFESP in Natal - RN. The theoretical and methodological way construction aimed to present a teaching situation, based on history, involving mathematics and architecture, derived from a concrete context - Andrea Palladio s Villa Emo. Focused discussions on current studies of Rachel Fletcher stating that the architect used the golden section in this village construction. As a result, it was observed that the proposal to conduct a study on the mathematical reasoning assessment provided, in teaching and activity sequences, several theoretical and practical reflections. These applications, together with four sessions of study in the classroom, turned on to a mathematical thinking organization capable to develop in academic students, the investigative and logical reasoning and mathematical proof. By bringing ancient Greece and Andrea Palladio s aspects of the mathematics, in teaching activities for teachers and future teachers of basic education, it was promoted on them, an improvement in mathematical reasoning ability. Therefore, this work came from concerns as opportunity to the surveyed students, thinking mathematically. In fact, one of the most famous irrational, the golden section, was defined by a certain geometric construction, which is reflected by the Greek phrase (the name "golden section" becomes quite later) used to describe the same: division of a segment - on average and extreme right. Later, the golden section was once considered a standard of beauty in the arts. This is reflected in how to treat the statement questioning by current Palladio s scholars, regarding the use of the golden section in their architectural designs, in our case, in Villa Emo

A leitura como instrumento facilitador da compreensão matemática

This research builds on a qualitative approach and proposes action research to develop, implement and evaluate a strategy grounded in the teaching of geometry reading from different text types, in order to enhance the understanding of mathematical concepts by students in the 6th grade of elementary school. The teaching of mathematics, strengthened by a reading practice that fosters a greater understanding of science, because it would contribute to the expansion of vocabulary, acquire a higher level of reasoning, interpretation and understanding, providing opportunities thus a greater contextualization of the student, making out the role of mere spectator to the builder of mathematical knowledge. As a methodological course comply with the following steps: selecting a field of intervention school, the class-subject (6 years of elementary school) and teacher-collaborator. Then there was a diagnostic activity involving the content of geometry - geometric solids, flat regions and contours - with the class chosen, and it was found, in addition to the unknown geometry, a great difficulty to contextualize it. From the analysis of the answers given by students, was drawn up and applied three interventional activities developed from various text (legends, poems, articles, artwork) for the purpose of leading the student to realize, through reading these texts, the discussions generated from these questions and activities proposed by the present mathematics in context, thus getting a better understanding and interaction with this discipline as hostility by most students. It was found from the intervention, the student had a greater ability to understand concepts, internalize information and use of geometry is more consistent and conscientious, and above all, learning math more enjoyable

Sistema de contagem com morfologia matemática fuzzy

Mathematical Morphology presents a systematic approach to extract geometric features of binary images, using morphological operators that transform the original image into another by means of a third image called structuring element and came out in 1960 by researchers Jean Serra and George Matheron. Fuzzy mathematical morphology extends the operators towards grayscale and color images and was initially proposed by Goetherian using fuzzy logic. Using this approach it is possible to make a study of fuzzy connectives, which allows some scope for analysis for the construction of morphological operators and their applicability in image processing. In this paper, we propose the development of morphological operators fuzzy using the R-implications for aid and improve image processing, and then to build a system with these operators to count the spores mycorrhizal fungi and red blood cells. It was used as the hypothetical-deductive methodologies for the part formal and incremental-iterative for the experimental part. These operators were applied in digital and microscopic images. The conjunctions and implications of fuzzy morphology mathematical reasoning will be used in order to choose the best adjunction to be applied depending on the problem being approached, i.e., we will use automorphisms on the implications and observe their influence on segmenting images and then on their processing. In order to validate the developed system, it was applied to counting problems in microscopic images, extending to pathological images. It was noted that for the computation of spores the best operator was the erosion of Gödel. It developed three groups of morphological operators fuzzy, Lukasiewicz, And Godel Goguen that can have a variety applications