Proposta de modelo de interação da Universidade Federal do Rio Grande do Norte e empresas do setor de petróleo

Operational procedures may negatively interfere in negotiation and execution regarding universities and business companies. In some cases it may even derail business interaction. Thus, aiming to overcome this and other barriers a university-industry interaction model was structured. The model enhances the appropriation of technological solutions on behalf of enterprises, as well as aim to improve the quality of teaching and research done at the university. In order to conduct a case study, sampling considering the Federal University of Rio Grande do Norte (UFRN) was made as well as the Oil and Gas sector. For data collection questionnaires, classroom observation, document analysis, semi-structured interviews were used. The study describes the companies as well as the internal organization of UFRN in their interaction context. The diagnosis related to past interactions as well as the expectations of the companies and the university s internal subjects regarding the university-industry relationship were also studied. Thus, specific questionnaires were applied for the three types of groups: researchers, managers and business companies. These subjects pointed out that the great deal of barriers they identified were related to issues regarding the university internal management. Given these barriers, the critical factors were then identified in order to overcome this reality. Among the nine critical factors only one belongs to the macro environment, while the remaining factors are related to organizational issues present in the university context. It was possible to formulate a university-business interaction model one the researched focused on the case study results and contribution from a theoretical framework that was enabled trough literature review. The model considers all business collaboration mechanisms; it focuses on a particular strategic productive sector and provides a co-evolution vision over time, according to the sector´s development strategy. The need for institutionalizing the relationship with the companies involved is pointed out. The proposed model considers all the critical factors identified by the research; it aims long-term relationship with the company and integrates teaching, research and extension actions. The model implementation was also considered. It was seen that it must be done in three phases. The phases will be defined by the level of maturity in the relationship between the university and the companies. Thus, a framework was developed in order to assess the interaction level regarding company institutionalization. Whilst structuring the model was a concern with replication came up. It was pointed out that this model should not only serve to this specific case study situation. So the final result is a model of university-industry relationship appropriate in the first instance, for UFRN, but has applicability, in general, to any Brazilian university

Proposta de modelo de interação da Universidade Federal do Rio Grande do Norte e empresas do setor de petróleo

Operational procedures may negatively interfere in negotiation and execution regarding universities and business companies. In some cases it may even derail business interaction. Thus, aiming to overcome this and other barriers a university-industry interaction model was structured. The model enhances the appropriation of technological solutions on behalf of enterprises, as well as aim to improve the quality of teaching and research done at the university. In order to conduct a case study, sampling considering the Federal University of Rio Grande do Norte (UFRN) was made as well as the Oil and Gas sector. For data collection questionnaires, classroom observation, document analysis, semi-structured interviews were used. The study describes the companies as well as the internal organization of UFRN in their interaction context. The diagnosis related to past interactions as well as the expectations of the companies and the university s internal subjects regarding the university-industry relationship were also studied. Thus, specific questionnaires were applied for the three types of groups: researchers, managers and business companies. These subjects pointed out that the great deal of barriers they identified were related to issues regarding the university internal management. Given these barriers, the critical factors were then identified in order to overcome this reality. Among the nine critical factors only one belongs to the macro environment, while the remaining factors are related to organizational issues present in the university context. It was possible to formulate a university-business interaction model one the researched focused on the case study results and contribution from a theoretical framework that was enabled trough literature review. The model considers all business collaboration mechanisms; it focuses on a particular strategic productive sector and provides a co-evolution vision over time, according to the sector´s development strategy. The need for institutionalizing the relationship with the companies involved is pointed out. The proposed model considers all the critical factors identified by the research; it aims long-term relationship with the company and integrates teaching, research and extension actions. The model implementation was also considered. It was seen that it must be done in three phases. The phases will be defined by the level of maturity in the relationship between the university and the companies. Thus, a framework was developed in order to assess the interaction level regarding company institutionalization. Whilst structuring the model was a concern with replication came up. It was pointed out that this model should not only serve to this specific case study situation. So the final result is a model of university-industry relationship appropriate in the first instance, for UFRN, but has applicability, in general, to any Brazilian university

Gestão compartilhada de P&D em petróleo:a interação entre a Petrobrás e a Universidade Federal do Rio Grande do Norte

This work addresses the relationship between University-Firm aims to understand the model of shared management of R&D in petroleum of Petrobras with UFRN. This is a case study which sought to investigate whether the model of cooperation established by the two institutions brings innovation to generate technical-scientific knowledge and contribute to the coordination with other actors in the promotion of technological innovation. In addition to desk research the necessary data for analysis were obtained by sending questionnaires to the coordinators of projects in R&D at the company and university. Also, interviews were conducted with subjects who participated in the study since its inception to the present day. This case study were analysed through the Resource-Based View and Interorganizational Networks theory. The sample data also stands that: searches were aligned to the strategic planning and that 29% of R&D projects have been successful on the scope of the proposed objectives (of which 11% were incorporated into business processes); which was produced technical and scientific knowledge caracterized by hundreds of national and international publications; thesis, dissertations, eleven patents, and radical and incremental innovations; the partnership has also brought benefits to the academic processes induced by the improved infrastructure UFRN and changing the "attitude" of the university (currently with national prominence in research and staff training for the oil sector). As for the model, the technical point of view, although it has some problems, it follows that it is appropriate. From the viewpoint of the management model is criticized for containing an excess of bureaucracy. From the standpoint of strategic allocation of resources from the legal framework needs to be reassessed, because it is focused only on the college level and it is understood that should also reach the high school given the new reality of the oil sector in Brazil. For this it is desirable to add the local government to this partnership. The set of information leads to the conclusion that the model is identified and named as a innovation of organizational arrangement here known as Shared Management of R&D in petroleum of Petrobras with UFRN. It is said that the shared management model it is possible to exist, which is a simple and effective way to manage partnerships between firms and Science and Technology Institutions. It was created by contingencies arising from regulatory stand points and resource dependence. The partnership is the result of a process of Convergence, Construction and Evaluation supported by the tripod Simplicity, Systematization and Continuity, important factors for its consolidation. In practice an organizational arrangement was built to manage innovative university-industry partnership that is defined by a dyadic relationship on two levels (institutional and technical, therefore governance is hybrid), by measuring the quarterly meetings of systematic and standardized financial contribution proportional to the advancement of research. These details have led to the establishment of a point of interaction between the scientific and technological-business dimension, demystifying they are two worlds apart

Gestão compartilhada de P&D em petróleo:a interação entre a Petrobrás e a Universidade Federal do Rio Grande do Norte

This work addresses the relationship between University-Firm aims to understand the model of shared management of R&D in petroleum of Petrobras with UFRN. This is a case study which sought to investigate whether the model of cooperation established by the two institutions brings innovation to generate technical-scientific knowledge and contribute to the coordination with other actors in the promotion of technological innovation. In addition to desk research the necessary data for analysis were obtained by sending questionnaires to the coordinators of projects in R&D at the company and university. Also, interviews were conducted with subjects who participated in the study since its inception to the present day. This case study were analysed through the Resource-Based View and Interorganizational Networks theory. The sample data also stands that: searches were aligned to the strategic planning and that 29% of R&D projects have been successful on the scope of the proposed objectives (of which 11% were incorporated into business processes); which was produced technical and scientific knowledge caracterized by hundreds of national and international publications; thesis, dissertations, eleven patents, and radical and incremental innovations; the partnership has also brought benefits to the academic processes induced by the improved infrastructure UFRN and changing the "attitude" of the university (currently with national prominence in research and staff training for the oil sector). As for the model, the technical point of view, although it has some problems, it follows that it is appropriate. From the viewpoint of the management model is criticized for containing an excess of bureaucracy. From the standpoint of strategic allocation of resources from the legal framework needs to be reassessed, because it is focused only on the college level and it is understood that should also reach the high school given the new reality of the oil sector in Brazil. For this it is desirable to add the local government to this partnership. The set of information leads to the conclusion that the model is identified and named as a innovation of organizational arrangement here known as Shared Management of R&D in petroleum of Petrobras with UFRN. It is said that the shared management model it is possible to exist, which is a simple and effective way to manage partnerships between firms and Science and Technology Institutions. It was created by contingencies arising from regulatory stand points and resource dependence. The partnership is the result of a process of Convergence, Construction and Evaluation supported by the tripod Simplicity, Systematization and Continuity, important factors for its consolidation. In practice an organizational arrangement was built to manage innovative university-industry partnership that is defined by a dyadic relationship on two levels (institutional and technical, therefore governance is hybrid), by measuring the quarterly meetings of systematic and standardized financial contribution proportional to the advancement of research. These details have led to the establishment of a point of interaction between the scientific and technological-business dimension, demystifying they are two worlds apart

Sistemas de medição de desempenho para projetos de PD&I no Setor de Petróleo e Gás Natural

Organizations are seeking new ideas, tools and methods aiming to improve management process and performance. On the other hand, system performance measurement needs to portray organizational changes and provide managers with a set of true and more appropriate information for the decision-making process. This work aims to propose a performance measurement system in the academic field regarding Research, Development and Innovation (RDI) in the oil and gas industry. The research performed a bibliographic review in a descriptive exploratory manner. A field research was conducted with an expert focus group in order to gather new indicators. As for the validation of these indicators, a survey with experienced professional was also realized. The research surveyed four segments in and outside of the Federal University of Rio Grande do Norte-Brazil such as oil and gas project coordinators, staff at Academic Planning Offices, FUNPEC employees as well as coordinators from Petrobrás. The performance measuring system created from this study features three interrelated performance indicators pointed out as: process indicators, outcome indicators and global indicators. The proposal includes performance indicators that seek to establish more appropriate strategies for effective institution management. It might help policy making of university-industry interaction policies

Sistemas de medição de desempenho para projetos de PD&I no Setor de Petróleo e Gás Natural

Organizations are seeking new ideas, tools and methods aiming to improve management process and performance. On the other hand, system performance measurement needs to portray organizational changes and provide managers with a set of true and more appropriate information for the decision-making process. This work aims to propose a performance measurement system in the academic field regarding Research, Development and Innovation (RDI) in the oil and gas industry. The research performed a bibliographic review in a descriptive exploratory manner. A field research was conducted with an expert focus group in order to gather new indicators. As for the validation of these indicators, a survey with experienced professional was also realized. The research surveyed four segments in and outside of the Federal University of Rio Grande do Norte-Brazil such as oil and gas project coordinators, staff at Academic Planning Offices, FUNPEC employees as well as coordinators from Petrobrás. The performance measuring system created from this study features three interrelated performance indicators pointed out as: process indicators, outcome indicators and global indicators. The proposal includes performance indicators that seek to establish more appropriate strategies for effective institution management. It might help policy making of university-industry interaction policies

Análise comparativa de modelos de maturidade em gerenciamento de projetos: uma contribuição ao estudo da maturidade organizacional em setores de engenharia

The purpose of this dissertation is to formulate guidelines for the improvement of maturity models, or the development of new ones, aiming at its application to project departments. The maturity of project management has become critical for organizations that develop projects and want to stand out in the market they serve. For this purpose, maturity models provide paths in order to guarantee that the institutionalization of project management is achieved in the best possible way. Generally, these models assess the organization, define its current situation in managing projects and propose steps to be performed in the search of more advanced levels of maturity. With the objective of contributing to the improvement of maturity models for specific cases, a bibliographical research was conducted for the preparation of a comparative analysis matrix and performed a case study for application of two maturity models (MMGP and PMMM levels 2 and 3), selected based on criteria found in the literature, in an engineering department of an oil company. The case study supported the realization of a comparative analysis of models, from which guidelines were formulated for improvement. The results showed that thedepartment is evaluated in a medium stage of maturity, recording significant progress in some dimensions assessed. They also found that the results of applying the two models are presented as complementary, although the model is highlighted by the greater depth of MMGP diagnostic, considering many variables in their levels of maturity than model PMMM (levels 2 and 3).Finally, directions have been formulated that contribute to the improvement of maturity models, taking in account the organizational environment in which this work was developed

As relações da tríplice hélice nas fundações de apoio brasileiras: uma avaliação da dinâmica de captação de recursos para projetos de inovação

Foundations support constitute one of the types of legal entities of private law forged with the purpose of supporting research projects, education and extension and institutional, scientific and technological development of Brazil. Observed as links of the relationship between company, university, and government, foundations supporting emerge in the Brazilian scene from the principle to establish an economic platform of development based on three pillars: science, technology and innovation – ST&I. In applied terms, these ones operate as tools of debureaucratisation making the management between public entities more agile, especially in the academic management in accordance with the approach of Triple Helix. From the exposed, the present study has as purpose understanding how the relation of Triple Helix intervenes in the fund-raising process of Brazilian foundations support. To understand the relations submitted, it was used the interaction models University-Company-Government recommended by Sábato and Botana (1968), the approach of the Triple Helix proposed by Etzkowitz and Leydesdorff (2000), as well as the perspective of the national innovation systems discussed by Freeman (1987, 1995), Nelson (1990, 1993) and Lundvall (1992). The research object of this study consists of 26 state foundations that support research associated with the National Council of the State Foundations of Supporting Research - CONFAP, as well as the 102 foundations in support of IES associated with the National Council of Foundations of Support for Institutions of Higher Education and Scientific and Technological Research – CONFIES, totaling 128 entities. As a research strategy, this study is considered as an applied research with a quantitative approach. Primary research data were collected using the e-mail Survey procedure. Seventy-five observations were collected, which corresponds to 58.59% of the research universe. It is considering the use of the bootstrap method in order to validate the use of the sample in the analysis of results. For data analysis, it was used descriptive statistics and multivariate data analysis techniques: the cluster analysis; the canonical correlation and the binary logistic regression. From the obtained canonical roots, the results indicated that the dependency relationship between the variables of relations (with the actors of the Triple Helix) and the financial resources invested in innovation projects is low, assuming the null hypothesis of this study, that the relations of the Triple Helix do not have interfered positively or negatively in raising funds for investments in innovation projects. On the other hand, the results obtained with the cluster analysis indicate that entities which have greater quantitative and financial amounts of projects are mostly large foundations (over 100 employees), which support up to five IES, publish management reports and use in their capital structure, greater financing of the public department. Finally, it is pertinent to note that the power of the classification of the logistic model obtained in this study showed high predictive capacity (80.0%) providing to the academic community replication in environments of similar analysis.

Construção de modelos de interação in silico e in vitro do inibidor do tipo Kunitz de Adenanthera pavonina L. para as enzimas cisteínicas e serínicas

Serines proteinases inhibitors (PIs) are widely distributed in nature and are able to inhibit both in vitro and in vivo enzymatic activites. Seed PIs in than leguminous are classified in seven families, Bowman-Birk and Kunitz type families that most studied representing an important role in the first line of defense toward insects pests. Some Kunitz type inhibitors possess activities serine and cysteine for proteinases named bifunctional inhibitor, as ApTKI the inhibitor isolate from seed of Adenanthera pavonina. The A. pavonina inhibitor presenting the uncommon property and was used for interaction studies between proteinases serine (trypsin) and cysteine (papain). In order to determinate the in vitro interaction of ApTKI against enzymes inhibitor purification was carried cut by using chromatographic techniques and inhibition assays. The 3D model of the bifunctional inhibitor ApTKI was constructed SWISS-MODEL program by homology modeling using soybean trypsin inhibitor (STI, pdb:1ba7), as template which presented 40% of identity to A. pavonina inhibitor. Model quality was evaluated by PROCHECK program. Moreover in silico analyzes of formed complex between the enzymes and ApTKI was evaluated by HEX 4.5 program. In vitro results confirmed the inhibitory assays, where the inhibitor presented the ability to simultaneously inhibit trypsin and papain. The residues encountered in the inhibitor model of folder structural three-dimensional that make contact to enzymes target coud explain the specificity pattern against serine and cysteine proteinases

Avaliação da interação universidade - empresas - governo no desenvolvimento de projetos inovadores no RN por micro e pequenas empresas

Knowledge and innovation were seen as major forces, both for survival, as the acquisition of competitive advantages in the Brazilian economy, as well as adding value to the product as a market differentiator. The Triple Helix model is directed toward the knowledge-based economy. Over the past six years, the Federal Government through the Financier of Studies and Projects ( FINEP ) invested in technological innovation projects, economic subsidies, about U.S. $ 1 billion supporting more than 800 projects with these resources. According to the MCTI , the Northeast, over the years 2000 to 2010 increased spending on Science and Technology (considering the activities of research and development more scientific and related activities) of the State Government in relation to its total revenue In 2000, 0.51% of total revenues were invested in Science & Technology, while in 2010 this figure increased to 1.31%. Among the nine Northeast states, Paraíba is highlighted. In 2000, 0.33% of its total revenues were directed to innovation, reaching 2.04% in 2010, the largest increase in the region while the RN invested 0.24% in 2000 and in 2010 reached the level of 1.42 %. According to IBGE, in the period 2000-2011, the micro and small enterprises surpassed the barrier of 6 million establishments. In 2000, there were 4.2 million establishments while in 2011 were 6.3 million active establishments. Therefore, throughout the period, there was a creation of approximately 2.1 million new establishments. Between 2000 and 2011, micro and small businesses have created 7.0 million formal jobs, 8.6 million jobs in 2000 to 15.6 million in 2011. This scenario shows the importance of this study in relation to the investment of governments in RD & I in micro and small enterprises. This study aims to analyze the interaction Universities - Business - Government in the development of innovation in micro and small companies in Rio Grande do Norte participants of the edicts of Inova FAPERN. We chose to adopt as a research method case study concerning the procedure of the research, exploratory, descriptive, and on documents with engineers and researchers of innovation projects approved by PAPPE Subsidy (Inova -RN I, II and III). Data collection was done through the report made by FAPERN entitled: " Evaluation of companies financed and supported by the Grant Program for Technological Innovation for Micro and Small Enterprises RN - INOVA -RN " (2010) and a questionnaire with 40 closed questions and 1 opened to 30 affirmative composed based on a 5-point Likert scale. The analysis of data was qualitative and quantitative. The study provided to identify the importance and barriers arising from the relation between Government Enterprise (micro and small) and University as essential to the economic development of the region. It was also identified that, in the innovation projects, 70% of the goods or services originating from research were to market these, 50% resulted in a patent for the company and 80% publications of scientific articles

Simulação computacional da interação fluido-estrutura em bombas de cavidades progressivas

The pumping through progressing cavities system has been more and more employed in the petroleum industry. This occurs because of its capacity of elevation of highly viscous oils or fluids with great concentration of sand or other solid particles. A Progressing Cavity Pump (PCP) consists, basically, of a rotor - a metallic device similar to an eccentric screw, and a stator - a steel tube internally covered by a double helix, which may be rigid or deformable/elastomeric. In general, it is submitted to a combination of well pressure with the pressure generated by the pumping process itself. In elastomeric PCPs, this combined effort compresses the stator and generates, or enlarges, the clearance existing between the rotor and the stator, thus reducing the closing effect between their cavities. Such opening of the sealing region produces what is known as fluid slip or slippage, reducing the efficiency of the PCP pumping system. Therefore, this research aims to develop a transient three-dimensional computational model that, based on single-lobe PCP kinematics, is able to simulate the fluid-structure interaction that occurs in the interior of metallic and elastomeric PCPs. The main goal is to evaluate the dynamic characteristics of PCP s efficiency based on detailed and instantaneous information of velocity, pressure and deformation fields in their interior. To reach these goals (development and use of the model), it was also necessary the development of a methodology for generation of dynamic, mobile and deformable, computational meshes representing fluid and structural regions of a PCP. This additional intermediary step has been characterized as the biggest challenge for the elaboration and running of the computational model due to the complex kinematic and critical geometry of this type of pump (different helix angles between rotor and stator as well as large length scale aspect ratios). The processes of dynamic generation of meshes and of simultaneous evaluation of the deformations suffered by the elastomer are fulfilled through subroutines written in Fortan 90 language that dynamically interact with the CFX/ANSYS fluid dynamic software. Since a structural elastic linear model is employed to evaluate elastomer deformations, it is not necessary to use any CAE package for structural analysis. However, an initial proposal for dynamic simulation using hyperelastic models through ANSYS software is also presented in this research. Validation of the results produced with the present methodology (mesh generation, flow simulation in metallic PCPs and simulation of fluid-structure interaction in elastomeric PCPs) is obtained through comparison with experimental results reported by the literature. It is expected that the development and application of such a computational model may provide better details of the dynamics of the flow within metallic and elastomeric PCPs, so that better control systems may be implemented in the artificial elevation area by PCP

Construção de modelos de interação in silico e in vitro do inibidor do tipo Kunitz de Adenanthera pavonina L. para as enzimas cisteínicas e serínicas

Serines proteinases inhibitors (PIs) are widely distributed in nature and are able to inhibit both in vitro and in vivo enzymatic activites. Seed PIs in than leguminous are classified in seven families, Bowman-Birk and Kunitz type families that most studied representing an important role in the first line of defense toward insects pests. Some Kunitz type inhibitors possess activities serine and cysteine for proteinases named bifunctional inhibitor, as ApTKI the inhibitor isolate from seed of Adenanthera pavonina. The A. pavonina inhibitor presenting the uncommon property and was used for interaction studies between proteinases serine (trypsin) and cysteine (papain). In order to determinate the in vitro interaction of ApTKI against enzymes inhibitor purification was carried cut by using chromatographic techniques and inhibition assays. The 3D model of the bifunctional inhibitor ApTKI was constructed SWISS-MODEL program by homology modeling using soybean trypsin inhibitor (STI, pdb:1ba7), as template which presented 40% of identity to A. pavonina inhibitor. Model quality was evaluated by PROCHECK program. Moreover in silico analyzes of formed complex between the enzymes and ApTKI was evaluated by HEX 4.5 program. In vitro results confirmed the inhibitory assays, where the inhibitor presented the ability to simultaneously inhibit trypsin and papain. The residues encountered in the inhibitor model of folder structural three-dimensional that make contact to enzymes target coud explain the specificity pattern against serine and cysteine proteinases

Interação de microorganismos na solubilização de fósforo e potássio de rochas para produção de biofertilizantes

he present model of agriculture is based on intensive use of industrial inputs, due to its rapid response, but it brings harmful consequences to the environment, and it is necessary the use of modern inputs. And an alternative is the use of rock biofertilizers in agriculture, a product easy to use, with higher residual effect and does not harm the environment. The objective of study was to evaluate the inoculation and co-inoculation of different microorganisms in the solubilization of rock phosphate and potash ground microbial evaluating the best performance in the production of biofertilizers comparing with rocks pure in soil chemical properties and, verify effect of inoculation of the bacterium Paenibacillus polymyxa in the absorption of minerals dissolved in the development of cowpea (Vigna unguiculata [L.] Walp.). The first bioassay was conducted in Laboratory (UFRN) for 72 days in Petri dishes, where the rock powder was increased by 10% and sulfur co-inoculated and inoculated with bacterial suspension of Paenibacillus polymyxa grown in medium tryptone soy broth, Ralstonia solanacearum in medium Kelman, Cromobacterium violaceum in medium Luria-Bertani and Acidithiobacillus thiooxidans in medium Tuovinen and Kelly,and fungi Trichoderma humatum and Penicillium fellutanum in malt extract. Every 12 days, samples were removed in order to build up the release curve of minerals. The second bioassay was conducted in a greenhouse of the Agricultural Research Corporation of Rio Grande do Norte in experimental delineation in randomized block designs, was used 10 kg of an Yellow Argissolo Dystrophic per pot with the addition of treatments super phosphate simple (SS), potassium chloride (KCl), pure rock, biofertilizers in doses 40, 70, 100 and 200% of the recommendation for SS and KCl, and a control, or not inoculated with bacteria P. polymyxa. Were used seeds of cowpea BRS Potiguar and co-inoculated with the bacterial suspension of Bradyrhizobium japonicum and P. polymyxa. The first crop was harvested 45 days after planting, were evaluated in the dry matter (ADM), macronutrients (N, P, K, Ca, Mg) and micronutrients (Zn, Fe, Mn) in ADM. And the second at 75 days assessing levels of macro end micronutrients in plants and soil, and the maximum adsorption capacity of P in soil. The results showed synergism in co-inoculations with P. polymyxa+R. solanacearum and, P. polymyxa+C. violaceum solubilizations providing higher P and K, respectively, and better solubilization time at 36 days. The pH was lower in biofertilizers higher doses, but there was better with their addition to P at the highest dose. Significant reduction of maximum adsorption capacity of phosphorus with increasing dose of biofertilizer. For K and Ca was better with SS+KCl, and Mg to pure rock. There was an effect of fertilization on the absorption, with better results for P, K and ADM with SS+KCL, and N, Ca and Mg for biofertilizers. Generally, the P. polymyxa not influence the absorption of the elements in the plant. In treatments with the uninoculated P. polymyxa chemical fertilizer had an average significantly higher for weight and number of grains. And in the presence of the bacteria, biofertilizers and chemical fertilizers had positive values in relation to rock and control. The data show that the rocks and biofertilizers could meet the need of nutrients the plants revealed as potential for sustainable agriculture

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.

Estudo in silico da interação da albumina de soro humano com o ibuprofeno

Currently, computational methods have been increasingly used to aid in the characterization of molecular biological systems, especially when they relevant to human health. Ibuprofen is a nonsteroidal antiinflammatory or broadband use in the clinic. Once in the bloodstream, most of ibuprofen is linked to human serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger doses to produce its antiinflamatory action. This study aimes to characterize, through the interaction energy, how is the binding of ibuprofen to albumin and to establish what are the main amino acids and molecular interactions involved in the process. For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized Gradient approximation (GGA) to describe the effects of exchange and correlation. The interaction energy of each amino acid belonging to the binding site to the ligand was calculated the using the method of molecular fragmentation with conjugated caps (MFCC). Besides energy, we calculated the distances, types of molecular interactions and atomic groups involved. The theoretical models used were satisfactory and show a more accurate description when the dielectric constant ε = 40 was used. The findings corroborate the literature in which the Sudlow site I (I-FA3) is the primary binding site and the site I-FA6 as secondary site. However, it differs in identifying the most important amino acids, which by interaction energy, in order of decreasing energy, are: Arg410, Lys414, Ser 489, Leu453 and Tyr411 to the I-Site FA3 and Leu481, Ser480, Lys351, Val482 and Arg209 to the site I-FA6. The quantification of interaction energy and description of the most important amino acids opens new avenues for studies aiming at manipulating the structure of ibuprofen, in order to decrease its interaction with albumin, and consequently increase its distribution