Hydrogen GRID calculations

The interaction of drug molecules with biological membranes is a three-dimensional (3D) recognition that is mediated by surface properties such as shape, Van der Waals forces, electrostatics, hydrogen bonding, and hydrophobicity. Therefore, the GRID force field [5-7], which is able to calculate energetically favorable interaction sites around a molecule, was selected to produce 3D molecular interaction fields. 

Figure 30 portrays the grid of values of the independent variables over which values of D were calculated to choose experimental points after the initial nine. The additional five points chosen are also shown in Fig. 30. Note that points at high hydrogen and low propylene partial pressures are required. Figure 31 shows the posterior probabilities associated with each model. The acceptability of model 2 declines rapidly as data are taken according to the model-discrimination design. If, in addition, model 2 cannot pass standard lack-of-fit tests, residual plots, and other tests of model adequacy, then it should be rejected. Similarly, model 1 should be shown to remain adequate after these tests. Many more data points than these 14 have shown less conclusive results, when this procedure is not used for this experimental system.

In order to obtain an overview on the significance of these effects and on the influence of the parameters on the emergent fluxes we have calculated a large grid of spherical hydrogen-rich supernova photospheres with the following assumptions (i) the radial density distribution is given by a power law (exponents n = 5...14), (ii) the expansion velocities are proportional to the radial distance (the values at absorption... 

Fig. A.5 Percentage grid convergence error in the predictions of exit temperature and hydrogen mass fraction as a function of number of grid points used the solution with 640 grid points is taken as converged (grid independent) solution and the grid convergence error is calculated as...

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