Uma visão da química bioinorgânica medicinal

Metals play a vital role in human and plant physiology and important research is directed towards exploring the interrelated mechanisms that govern their interactions with biomolecules. Bioinorganic medicinal chemistry studies the functions, processing, storage and applications of metal ions and their complexes in biological systems. This paper presents a brief discussion about on interactions of metals with biomolecules that determine their intracellular accumulation, where metal ions may fulfill essential functions in cellular metabolism or, in certain cases, exert toxic effects towards cells.

Anàlisi d'imatges estereoscòpiques utilitzant mètodes de baixa càrrega computacional

Mitjançant imatges estereoscòpiques es poden detectar la posició respecte de la càmera dels objectes que apareixen en una escena. A partir de les diferències entre les imatges captades pels dos objectius es pot determinar la profunditat dels objectes. Existeixen diversitat de tècniques de visió artificial que permeten calcular la localització dels objectes, habitualment amb l’objectiu de reconstruir l’escena en 3D. Aquestes tècniques necessiten una gran càrrega computacional, ja que utilitzen mètodes de comparació bidimensionals, i per tant, no es poden utilitzar per aplicacions en temps real. En aquest treball proposem un nou mètode d’anàlisi de les imatges estereoscòpiques que ens permeti obtenir la profunditat dels objectes d’una escena amb uns resultats acceptables. Aquest nou mètode es basa en transformar la informació bidimensional de la imatge en una informació unidimensional per tal de poder fer la comparació de les imatges amb un baix cost computacional, i dels resultats de la comparació extreure’n la profunditat dels objectes dins l’escena. Això ha de permetre, per exemple, que aquest mètode es pugui implementar en un dispositiu autònom i li permeti realitzar operacions de guiatge a través d’espais interiors i exteriors.

Uma perspectiva computacional sobre catálise enzimática

Enzymes are extremely efficient catalysts. Here, part of the mechanisms proposed to explain this catalytic power will be compared to quantitative experimental results and computer simulations. Influence of the enzymatic environment over species along the reaction coordinate will be analysed. Concepts of transition state stabilisation and reactant destabilisation will be confronted. Divided site model and near-attack conformation hypotheses will also be discussed. Molecular interactions such as covalent catalysis, general acid-base catalysis, electrostatics, entropic effects, steric hindrance, quantum and dynamical effects will also be analysed as sources of catalysis. Reaction mechanisms, in particular that catalysed by protein tyrosine phosphatases, illustrate the concepts.

Aplicação da química quântica computacional no estudo de processos químicos envolvidos em espectrometria de massas

The field of application of mass spectrometry (MS) has increased considerably due to the development of ionization techniques. Other factors that have stimulated the use of MS are the tandem mass spectrometry (MS/MS) and sequential mass spectrometry (MSn) techniques. However, the interpretation of the MS/MS and MSn data may lead to speculative conclusions. Thus, various quantum chemical methods have been applied for obtaining high quality thermochemical data in gas phase. In this review, we show some applications of computational quantum chemistry to understand the formation and fragmentation of gaseous ions of organic compounds in a MS analysis.

Avaliação do destino e bioacumulação de benzo(a)pireno através de simulação computacional

The objective of this work was to evaluate the environmental distribution of benzo(a)pirene, a polycyclic aromatic hydrocarbon, by the EQC model. The modeling of the contaminant distribution was accomplished by means of the fugacity model applied to a hypothetical scenario constituted by air, water, soil and sediment. The modeling and simulations revealed that the soil is the preferential compartment. We also discuss the implications of the results about fate and ecological risks associated with benzo(a)pirene. We concluded that the emissions of HPAs can not be ignored and bioaccumulation among others risks can be induced.

O ensino de reações orgânicas usando química computacional: I. reações de adição eletrofílica a alquenos

Basic concepts that play an important role in some organic reactions are revisited in this paper, which reports a pedagogical experience involving undergraduate and graduate students. A systematic procedure has been applied in order to use widespread available computational tools. This paper aims to discuss the use of computers in teaching electrophilic addition reactions to alkenes. Two classical examples have been investigated: addition to non-conjugated alkenes and addition to conjugated dienes. The results were compared with those normally discussed in organic textbooks. Several important concepts, such as conformational analysis and energy control (kinetic and thermodynamic) involved in reaction mechanisms can be taught more efficiently if one connects theoretical and practical tools.

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho

The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory.

A gestão de resíduos de laboratório na visão de alunos de um curso de graduação de quimica e áreas afins

This work presents the students´ profile before and after working in the course "Laboratory Chemical Waste Treatment" in the last ten years. The structure of the course is also described. Although students have shown an increasing previous experience on waste management, many fundamental aspects are missing, especially knowledge on the directives focusing environmental aspects. Visits to industrial plants are also essential to better understand the impact of wastes in environment. Most students nowadays consider waste management as an essential part of their professional formation. A good waste management program must consider several topics of extreme relevance.

Biodiesel: visão crítica do status atual e perspectivas na academia e na indústria

This article presents a bibliographic review of research carried out on different alternative processes for biodiesel production. The supercritical and subcritical (non catalytic) reaction conditions, the use of solid basic, solid acid and other heterogeneous catalysts, including the use of immobilized enzymes and whole-cell catalysts are also critically compared with the traditional homogeneous alkaline or acid catalysts that are common on industrial applications. Advantages and limitations of all these processes for the transference from the laboratory to the industry are discussed. A correlation of the chemical composition with the quality parameters of the produced biodiesel is done with aim to stablish adequate procedures for the right selection of the raw-material. Castor bean oil is used as an example of inappropriate oil in order to produce a B100 that fulfill all the international physico-chemical quality standards. In this article are presented research results to adequate the values of viscosity, density and iodine number of the castor and soybean biodiesel to the international standard limits by means blending these both biodiesels at the right ratio.

Cadeia do biodiesel da bancada à indústria: uma visão geral com prospecção de tarefas e oportunidades para P&D&I

Contextualized overview of the Biodiesel Production Chain, from the lab bench to the industry, with critical evaluation of state-of-art and technological development through scientific articles and patents, focusing on feedstock, reaction/production, first and second generation processes, specification and quality, transport, storage, co-products (effluents and sub-products), and emissions. Challenges are identified and solutions are proposed based on the Brazilian feedstock, edaphoclimatic conditions, process monitoring in remote regions, state policy, and environment preservation, among others. Forecasts are made based on the technology assessment, identifying future trends and opportunities for R&D&I.

Modelagem da combustão da dinitramida de amônio por simulação computacional

In this work, the combustion process of ammonium dinitramide, ADN, has been modeled in two different situations: decomposition in open environment, with abundant air and decomposition in a rocket motor internal environmental conditions. The profiles of the two processes were achieved, based on molar fractions of the species that compose the products of ADN combustion. The velocity of formation and quantity of species in the open environment was bigger than the ones in the rocket motor environment, showing the effect of the different atmosphere in the reactions kinetics.

Uma visão sobre a estrutura, composição e biodegradação da madeira

Wood is the main raw material used in the pulp and paper industry. It is a material that presents heterogeneous structure and complex composition, which results in a relatively resistant material to the biodegradation process. In the present review, we attempted to summarize the structural characteristics of wood and describe the chemical nature of its major components to, afterwards, comment about its biodegradation. The role of the enzyme manganese peroxidase in the lignin degradation by a selective white-rot fungus, Ceriporiopsis subvermispora, was highlighted.

Tetraciclinas e glicilciclinas: uma visão geral

Tetracyclines exhibits activity to a broad range of Gram-negative and Gram-positive bacteria and this fact allied to the low toxicity, low cost, and the advantage of administration by oral route led to their indiscriminate use, which caused the appearance of bacterial resistance to these agents, wich has restricted its clinical utility, though new applications have emerged. On the other hand, the glycylcyclines, semi-synthetic products are similar to tetracyclines, which are active against many bacteria resistant to tetracycline and other classes of antibiotics. The purpose of this paper is to give an overview of this important class of antibiotics focusing on its coordination chemistry and possible applications.

Propriedades dinâmicas de fluidos por simulação computacional: métodos híbridos atomístico-contínuo

Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas computational fluid dynamics (CFD) considers the fluid as a continuum. This work provides a review of hybrid methods MD/CFD recently proposed in the literature. Theoretical foundations, basic approaches of computational methods, and dynamical properties typically calculated by MD and CFD are first presented in order to appreciate the similarities and differences between these two methods. Then, methods for coupling MD and CFD, and applications of hybrid simulations MD/CFD, are presented.

Comparação da labilidade de metais empregando voltametria, difusão em filmes finos por gradiente de concentração (DGT) e modelo computacional

Speciation of metals in a synthetic freshwater was comparatively evaluated using Anodic Stripping Voltammetry, Diffusive Gradients in Thin Films and a Chemical Equilibrium Model. The labile fractions of Cu and Zn quantified by DGT were similar to the ones measured by ASV. The labile species of Cd and Pb could not be determined by both experimental methods due to the formation of inert complexes with organic ligands in the sample. Despite the differences among the methods, the speciation results obtained by the use of DGT and ASV agreed well with predictions made by the chemical equilibrium model.