Padronização do método para cálculo da captação renal absoluta do99mTc-DMSA em cria

OBJETIVO: O trabalho teve por objetivo padronizar o método e estabelecer valores normais da captação renal absoluta do99mTc-DMSA em crianças. MATERIAIS E MÉTODOS: Vinte e duas crianças (idade de 7 meses a 10 anos; média de 4,5 anos) sem doença renal prévia foram submetidas a cintilografia renal estática com 99mTc-DMSA. Dezoito apresentavam ultra-sonografia, uretrocistografia miccional, "clearance" de creatinina e padrão visual da cintilografia renal estática normais. Quatro crianças foram excluídas por não terem completado ou por apresentarem redução do "clearance" de creatinina. A captação absoluta de DMSA (DMSA-Abs) foi calculada como a porcentagem da atividade administrada retida em cada rim após seis horas da administração do radiofármaco. RESULTADOS: Os valores de DMSA-Abs foram de 21,8% ± 3,2% para o rim direito e de 23,1% ± 3,3% para o rim esquerdo. Os valores da captação absoluta não mostraram correlação com a idade dos pacientes estudados, apesar da tendência de aumento do "clearance" de creatinina com a idade. CONCLUSÃO: A definição de valores normais da DMSA-Abs permite o emprego deste parâmetro na avaliação inicial e acompanhamento de doenças renais, principalmente em pacientes com acometimento bilateral ou com rim único (nos quais a função diferencial direita X esquerda tem valor limitado).

Estudo comparativo de dosimetria computacional entre modelos homogêneos e um modelo voxel em mamografia: uma discussão de aplicações em testes de constância e cálculo de dose glandular em pacientes

OBJETIVO: Comparar dados de dosimetria e fluência de fótons entre diferentes modelos de mama, discutindo as aplicações em testes de constância e estudos dosimétricos aplicados à mamografia. MATERIAIS E MÉTODOS: Foram simulados diferentes modelos homogêneos e um modelo antropomórfico de mama tipo voxel, sendo contabilizadas: a dose total absorvida no modelo, a dose absorvida pelo tecido glandular/material equivalente, e a dose absorvida e a fluência de fótons em diferentes profundidades dos modelos. Uma câmara de ionização simulada coletou o kerma de entrada na pele. As combinações alvo-filtro estudadas foram Mo-30Mo e Mo-25Rh, para diferentes potenciais aceleradores de 26 kVp até 34 kVp. RESULTADOS: A dose glandular normalizada, comparada ao modelo voxel, resultou em diferenças entre -15% até -21% para RMI, -10% para PhantomMama e 10% para os modelos Barts e Keithley. A variação dos valores da camada semirredutora entre modelos foi geralmente inferior a 10% para todos os volumes sensíveis. CONCLUSÃO: Para avaliar a dose glandular normalizada e a dose glandular, em mamas médias, recomenda-se o modelo de Dance. Os modelos homogêneos devem ser utilizados para realizar testes de constância em dosimetria, mas eles não são indicados para estimar a dosimetria em pacientes reais

TOP - um programa de cálculo de descritores topológicos para uso em correlações entre estrutura e atividade

A computational interface, using sybyl format as an input file, was created in order to calculate connectivity indexes. After generation and classification of all substructures, which derive from the molecular structure, this interface calculates all possible orders from zero up to the maximun number of bonds in the molecule. Other topological indexes such as Wiener and Schultz indexes can also be calculated.

Peptídeos de conformação restrita induzida pela incorporação de unidades (aza)lactâmicas

Conformational constraint is an approach which can be used to restrict the flexibility of peptide molecules and to provide information on the topographical requirements of receptors. The incorporation of conformationally constrained units in a peptide can lead to peptide analogues that present numerous advantages such as the potentialization of the pharmacological activity and the decrease of enzymatic degradation. This review discusses the peptide analogues containing a lactam or azalactam unit in their sequences. Of particular interest has been the replacement of a dipeptide motif in a peptide that simulates a beta-turn.

Uma abordagem robusta de cálculo aplicada a um sistema potenciométrico de medida de concentrações hidrogeniônicas em soluções aquosas

The data analyzed in this work were generated following the methodology developed by Molina et al.(J. Electroanal. Chem., 1979) for the calibration of a potentiometric system of measurement of hydrogen-ion concentrations resulting from neutralizations, at 25 ºC, of acidic or alkaline solutions at constant ionic strength (0.1 mol.l-1) held with NaClO4. The observed data present a serious deviation in relation to the mathematical model derived from the Nernst equation, for pH values ranging from 3 to 11, where pH=-log[H+]. We show that the minimization of the sum of the absolute values of the residuals gives estimates that are not influenced by outlying values.

Espectroscopia vibracional: sistemática para o cálculo dos estiramentos CO de complexos carbonílicos e determinação da sua atividade IV e Raman

IR bands related to M-C stretchings are not diagnostically significant for the identification of carbonyl groups in the spectra of carbonyl complexes. Otherwise, the frequency, intensity and number of bands for the CO stretchings provide very useful informations about the number of CO ligands and many others structural proprieties, like the presence of bridged CO groups. We report about a relatively simple and useful method for the determination of the CO stretchings of carbonyl complexes, which considers only the bond stretching internal coordinates of the CO groups.

Cálculo ab initio de intensidades Raman dinâmicas utilizando a teoria da resposta linear

In this paper a methodology for the computation of Raman scattering cross-sections and depolarization ratios within the Placzek Polarizability Theory is described. The polarizability gradients are derived from the values of the dynamic polarizabilities computed at the excitation frequencies using ab initio Linear Response Theory. A sample application of the computational program, at the HF, MP2 and CCSD levels of theory, is presented for H2O and NH3. The results show that high correlated levels of theory are needed to achieve good agreement with experimental data.

Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas

The ability of biomolecules to catalyze chemical reactions is due chiefly to their sensitivity to variations of the pH in the surrounding environment. The reason for this is that they are made up of chemical groups whose ionization states are modulated by pH changes that are of the order of 0.4 units. The determination of the protonation states of such chemical groups as a function of conformation of the biomolecule and the pH of the environment can be useful in the elucidation of important biological processes from enzymatic catalysis to protein folding and molecular recognition. In the past 15 years, the theory of Poisson-Boltzmann has been successfully used to estimate the pKa of ionizable sites in proteins yielding results, which may differ by 0.1 unit from the experimental values. In this study, we review the theory of Poisson-Boltzmann under the perspective of its application to the calculation of pKa in proteins.

Magneto-V1: um programa para o cálculo de correções diamagnéticas e de momentos magnéticos efetivos

A new computer program has been developed to help the users of force methods for magnetic moment determination. It provides a user-friendly interface for the calculation of corrected magnetic susceptibilities of paramagnetic materials and enables the user to simulate a number of chemical formulations for the sample under study. The program is written in the Perl scripting language and runs on a Unix platform.

Identificação de substâncias em análise toxicológica sistemática utilizando um sistema informatizado para cálculo de parâmetros cromatográficos e busca em bases de dados

In spite of the availability of large databases of chromatographic data on several standardized systems, one major task in systematic toxicological analysis remains, namely how to handle the experimental data and retrieve data from the large available databases in a meaningful and productive way. To achieve this purpose, our group proposed an Internet-based tool using previously published STA databases, which interlaboratorial reproducibility tests have already evaluated. The developed software has the capability to calculate corrected chromatographic parameters, after the input of data obtained with standard mixtures of calibrators, and search the databases, currently incorporating TLC, color reactions, GC and HPLC data. At the end of the process, a list with candidate substances and their similarity indexes is presented.

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.

Efeito da composição das correntes do conversor das unidades de FCC no desempenho catalítico de aditivos DESOx

Hydrotalcite-like compounds having Mg partially replaced by Cu or Mn were prepared and used as precursors for two mixed oxides (Cu-OM50 and Mn-OM50) that were evaluated for SOx removal in the presence of O2, NO and CO. Under SO2/O2 reaction system, SOx removal was slightly higher over Cu-OM50. The addition of CO and NO to the feed markedly hindered the SO2 oxidation over Cu-OM50 while no significant effect was observed for Mn-OM50. For the regeneration step, the use of propane instead of H2 reduces regeneration capacity, mainly for Cu-OM50. Mn-OM50 was less affected by the feed composition, suggesting that it was a promising additive for SOx removal.

Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares

The CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square) showed a better performance of CBS-QB3 to obtain these properties.

Cálculo do volume na equação de van der Waals pelo método de cardano

Analytical solutions of a cubic equation with real coefficients are established using the Cardano method. The method is first applied to simple third order equation. Calculation of volume in the van der Waals equation of state is afterwards established. These results are exemplified to calculate the volumes below and above critical temperatures. Analytical and numerical values for the compressibility factor are presented as a function of the pressure. As a final example, coexistence volumes in the liquid-vapor equilibrium are calculated. The Cardano approach is very simple to apply, requiring only elementary operations, indicating an attractive method to be used in teaching elementary thermodynamics.

Constantes de acidez de ácidos dipróticos a partir de titulações potenciométricas: ilustração dos princípios do cálculo através da construção de um algoritmo muito simples

This work describes the creation of an very simple calculation algorithm, based in basic chemical and mathematic principles, for the calculation of weak diprotic acid dissociation constants as, for example, amino acids, from potentiometric titrations. For an easier understanding of the algorithm the logical reasoning of this calculus is schematized in a diagram of blocks. In the second part of the work the algorithm is applied to an Excel calculation sheet to determine the dissociation constants of Nicotinic Acid and Glycine, from the respective potentiometric titration curves. The values obtained using this algorithm are compared with those estimated by Hyperquad2008 (program generally used for this type of calculus) and also with the values of a stability constants database.