Estrutura e propriedades de elipticinas

The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.

Validação da metodologia da avaliação de incerteza em curvas de calibração melhor ajustadas por polinômios de segundo grau

The most widespread literature for the evaluation of uncertainty - GUM and Eurachem - does not describe explicitly how to deal with uncertainty of the concentration coming from non-linear calibration curves. This work had the objective of describing and validating a methodology, as recommended by the recent GUM Supplement approach, to evaluate the uncertainty through polynomial models of the second order. In the uncertainty determination of the concentration of benzatone (C) by chromatography, it is observed that the uncertainty of measurement between the methodology proposed and Monte Carlo Simulation, does not diverge by more than 0.0005 unit, thus validating the model proposed for one significant digit.

CITRICULTURE ECONOMIC AND FINANCIAL EVALUATION UNDER CONDITIONS OF UNCERTAINTY

ABSTRACT The citriculture consists in several environmental risks, as weather changes and pests, and also consists in considerable financial risk, mainly due to the period ofreturn on the initial investment. This study was motivated by the need to assess the risks of a business activity such as citriculture. Our objective was to build a stochastic simulation model to achieve the economic and financial analysis of an orange producer in the Midwest region of the state of Sao Paulo, under conditions of uncertainty. The parameters used were the Net Present Value (NPV), the Modified Internal Rate of Return(MIRR), and the Discounted Payback. To evaluate the risk conditions we built a probabilistic model of pseudorandom numbers generated with Monte Carlo method. The results showed that the activity analyzed provides a risk of 42.8% to reach a NPV negative; however, the yield assessed by MIRR was 7.7%, higher than the yield from the reapplication of the positive cash flows. The financial investment pays itself after the fourteenth year of activity.