3D analysis

The full 3D analysis of the flow in this type of device is rather complicated. That is why in pai allel with the 3D simulation that gives description of some important details, that result form 3D character of the flow, was developed ID model that provided a very efficient and rather accurate description of the analyzed process with minimum expanses on the analysis. 

Fig. 8.27. Quantitative 3D analysis of Al on an integrated circuit ( pie section ) different concentrations are represented by various coded colours (with kind permission from Rudenauer and Steiger [1986])... 

The structure of the N-terminal DCX domains has been solved to high resolution by NMR and X-ray crystallography (Fig. 7A). The domains have also been imaged bound to microtubules (Moores et aL, 2004), making doublecortin the only MAP, apart from tau and MAP2c (Al-Bassam et aL, 2002 Kar et aL, 2003a) to have been studied so far by 3D analysis of EM images. 

The work of Ertl et al. (2000) also demonstrates that it is not always necessary to use parameters from 3D analysis these can be substituted for more rapidly calculable parameters. In this paper the authors showed that the PSA of a molecule, calculated using the sum of fragment contributions available from tables, produced practically identical results when compared to calculating the surface from a geometry-optimised 3D structure. This means that sufficiently accurate PSA values can be incorporated into screens without requiring excessive computational time. 

Jinnai,H.,Nishikawa, Y.,Ikehara, T.andNishi, T. Emerging Technologies for the 3D Analysis of Polymer Structures. Vol. 170, pp. 115-167. 

Matching chemical and biological information in the field of ion channels requires combined 2D and 3D analysis (Figure 8.10). The 2D approach is based on a collection... 

We performed a combined 2D and 3D analysis of chemical and biological space to identify ion channel privileged chemotypes. The 2D approach was based on a collection of biologically active compounds and consisted mainly of similarity and substructure searching and of analysis of common frameworks and fragments. Our 3D approach relied on multiple ion channel pharmacophores and homology models, which were used for virtual screening. 

A different example is provided by a set of elastase inhibitors. These ligands are also related by continuous SARs. This is reflected by the presence of highly potent inhibitors with diverse structures and, in addition, structurally similar ligands that display only minor potency differences. However, in contrast to factor Xa, 3D analysis reveals a more complex picture. Specifically, elastase accepts multiple binding modes, each of which is adopted by structurally... 

Profiles 3D analysis was used to generate an alignment between the C-terminal domains of interest since this method is theoretically able to detect similarities in proteins that are less than 25 % identical (Luthy et al, 1992). 

Fig. 8 Reprinted from [96]. 3D analysis of a sheared glass at y = 0.019 s" . (a) (Redbullet) accumulated displacement AJO,(z, Az) (see Fig. 6) from image correlation over Az = 16 s (4 frames). Line linear fit giving an accumulated strain dAXa/dz = 0.28. (b) Distribution of frame-to-frame displacements P(Ax) and P(Ay) from CIT with coordinates restored in the laboratory frame. Also shown is P(Ax) of the non-affine. r-displacements, using Equation 5 and 7= 0.019s. (c) The (non-affine) MSD in the three directions. Line (Ay (Az)) = 2Dl with D = 5.4 x 10" gm s" ...

The most common way for three-dimensional simulations is the application of the FEA. The 3D analysis of flow processes in co-rotating twin-screw extruders is very time-consuming, because for transient geometrical adjustment in the intermeshing zone a new volume mesh must be generated for each new screw position (see top of Fig. 5.26). 

Aluminum A 3D analysis by A05 gives A(A1) = 6.37 0.06, which is lower than the previous value of 6.47 0.07 from ID models selected in L03. The older value is kept as it is much better in agreement with meteoritic data. The Al/Si from 3D models in A05 is 1.2 times that of Cl chondrites, which is a large difference that still needs to be understood. 

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