Osterberg, T. and Norinder, U., Theoretical calculation and prediction of P-glycoprotein-interacting drugs using MolSurf parameterization and PLS statistics, Em J. Pharm. Sci., 10, 295-303, 2000. [Pg.268]

Norinder U, OsterbergT, Artursson P (1999) Theoretical calculation and prediction of intestinal absorption of drugs in humans using Mol Surf parameterization and PLS statistics. Eur J Pharm Sci 8, 49-56. [Pg.322]

Norinder, U., Osterberg, T., and Artursson, P. Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics. Pharm. Res. 1997, 14, 1786-1791. [Pg.433]

Theoretical rate calculations. Statistical mechanics permits one in principle to compute reaction-rate expressions from first principles if one knows the potential energy surface over which the reaction occurs, and quantum mechanics permits one to calculate this potential energy surface. In Chapter 4 we consider briefly the theory of reaction rates from which reaction rates would be calculated. In practice, these are seldom simple calculations to perform, and one needs to find a colleague who is an accomplished statistical mechanic or quantum mechanic to do these calculations, and even then considerable computer time and costs are usually involved. [Pg.74]

On the other hand, in the theoretical calculations of statistical mechanics, it is frequently more convenient to use volume as an independent variable, so it is important to preserve the general importance of the chemical potential as something more than a quantity GTwhose usefulness is restricted to conditions of constant temperature and pressure. [Pg.350]

Several publications in the literature address the particle size of the dmg substance and USP content uniformity from a theoretical and statistical basis. In 1972, Johnson2 established an equation that predicts the expected variation in a unit dose when the particle size distribution of dmg substance is analyzed. This theoretical calculation [Pg.162]

In most cases, however, b has to be estimated by a theoretical calculation, in order that k may be extracted from a measured velocity constant. This is important because only then is it possible to compare k with the kinetic or statistical theory and so to check numerically an assumed reaction mechanism. Accordingly, we shall present here some theoretical approaches to b. [Pg.256]

Fig. 15. Comparison of experimental (for the CLD-OMet chromophore in PMMA) and theoretical (equilibrium statistical mechanical calculations described in the text) data. Experimental data are denoted by solid diamonds. The solid line theoretical curve was computed without adjustable parameters. Quantitative agreement can be obtained by adjusting parameters (chromophore dipole moment, molecular polarizability, shape, and host dielectric constant) within reasonable limits. The theoretical curve can be broken down into two parts. The purely electronic part of the electrostatic interaction is shown by the dashed line. The steric effect of nuclear repulsive interactions is shown by the dotted line |

If interactions between parts of the molecule separated by many links (the excluded volume effect ) is absent, so that the chains obey random-flight statistics,

The extent of the agreement of the theoretical calculations with the experiments is somewhat unexpected since MSA is an approximate theory and the underlying model is rough. In particular, water is not a system of dipolar hard spheres.281 However, the good agreement is an indication of the utility of recent advances in the application of statistical mechanics to the study of the electric dipole layer at metal electrodes. [Pg.55]

Schirmer et al. (7.) indicate that the constants and E j may be derived from physical or statistical thermodynamic considerations but do not advise this procedure since theoretical calculations of molecules occluded in zeolites are, at present, at least only approximate, and it is in practice generally more convenient to determine the constants by matching the theoretical equations to experimental isotherms. We have determined the constants in the model by a method of parameter determination using the measured equilibrium data. Defining the entropy constants and energy constants as vectors [Pg.57]

Stereochemical equilibration of DCP in DMSO at 343 K in the presence of LiCI yields a mixture containing 36.4 I + 0.3) % of the meso isomer. The statistical weight parameters evaluated from this result are used for theoretical calculation of the proportions of various conformers in meso and racemic DCP, and also in the three diastereoisomers of TCH. Calculations for TCH are compared with estimates of others for NMR coupling constants. It is shown that the less-favoured conformations, often ignored, contribute appreciably to the conformer populations of [Pg.142]

Catalyst characterization is a lively and highly relevant discipline in catalysis, with the literature revealing a clear desire to work with defined materials. For example, about 80% of the 143 oral reports at the 11th International Congress on Catalysis [15] contained at least some results on the catalyst(s) obtained by characterization techniques, whereas only 20% of these reports dealt with catalytic reactions over uncharacterized catalysts. Another remarkable fact obtained from these statistics is that about 10% of the reports included the results of theoretical calculations. Clearly, the modern trend is to approach catalysis from many different viewpoints, using a combination of sophisticated experimental and theoretical tools. [Pg.5]

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