GRID approach

Grid screens These screens usually change two parameters in a grid approach. Commonly, salt or precipitant concentration and pH are altered in a 2-D grid approach. Common grid screens include ammonium sulfate/pH and PEG/pH grid screens. 

Ragno, R., Simeoni, S., Valente, S., Massa, S. and Mai, A. (2006) 3-D QSAR studies on histone deacetylase inhibitors. A GOLPE/GRID approach on different series of compounds. Journal of Chemical Information and Modeling 46,1420-1430. 

In an unstructured mesh each node can have a different number of neighbours and elements have different shapes and sizes. Therefore connectivity information must be explicitly defined and stored. The unstructured grid approach, that has gained popularity with the enormous advancements of computer technology, allows handling complex geometries with a lower number of elements and a much easier realization of local and adaptive grid refinement. [77]... 

In this chapter, we describe the results of our studies we aimed at the development of a general computational procedure to generate automatically and unbiased objective pharmacophore models using the GRID approach and starting with PDB macromolecular complexes. Within the context of structure-based pharmacophore modeling, it represents an approach that is somehow complementary to that described in Chapter 6. We have used logically combined maps... 

The GRID program [44] has been used by a number of workers as an alternative to the original CoMFA method for calculating interaction fields. An advantage of the GRID approach, apart from the large number of chemical probes... 

Chock D.P. and Winkler S.L. (2000). A trajectory-grid approach for solving the condensation and evaporation equations of aerosols. Atmospheric Environment, 34(18), 2957-2973. 

The main advantage of the grid approach is that the catalyst position is well defined. This is easy to do with solid catalysts, but not with homogeneous ones in solution. One way of solving this problem is to attach the homogeneous catalysts to a solid support, such as polymer beads [45] peptide scaffolds [46], or inorganic monoliths [47]. 

Similar to the theoretical model of Palm et al. [54], based on dynamic surface properties for the prediction of drug absorption into human intestinal Caco-2 cell lines the authors used their molecular dynamics/GRID approach to correlate the absorption of the same set of six P-adrenoceptor antagonists with the coefficients obtained by the water probe at contour level -2 and -3 kcal/mol. 

In fixed-grid methods, there is a predefined grid that does not move with the interface. The interface has to somehow cut across this structured or unstructured fixed grid. The popular Volume of Fluid (VOF), Level Set (Sethian, 1996) or cellular automata methods are examples of a fixed-grid approach. 

Computational Considerations grids approach saturation, i.e. in general the energy will depend on the number (and... 

To begin the reaction sequence, the distance between OG from serine and the carbonyl carbon of the substrate was optimized. Proton transfer from serine to histidine was studied by the "reaction coordinate" method at the different distances of OG to the carbonyl carbon. This "grid approach" was employed to aid in the decision on the lower energy path for PT and for 0—C bond formation. At each of the 0—C distances (3.30,2.70,2.10 and 1.50A) three positions of the proton were tested, at 1.77, 1.40 and 1.00 A from the nitrogen of... 

Fig. 7.20. Multiblock sliding grid approach, (a) = inner, rotating, block (b) = outer, stationary, block Y2s sliding interface. The figure is drawn based on a similar figure published by Brucato et al [10].

J. L. Young, D. Gaitonde, and J. S. Shang, Toward the construction of a fourth-order difference scheme for transient EM wave simulation Staggered grid approach, IEEE Trans. Antennas Propag., vol. 45, no. 11, pp. 1573—1580, Nov. 1997.doi 10.1109/8.650067... 

Figure 5.3 Complete aircraft/plume configuration grid approach.

The Poisson equation for the electrostatic potential (Eq. 3) is solved using an iterative multi-grid approach. Thus, the initial values of... 

The use of the Newton-Raphson algorithm permits a linear multi-grid approach to the solution of the Reynolds equation since this technique Involves linearisation as part of the iterative procedure. The application of a Newton-Raphson approach using multi-grids Is covered briefly in [5]. 

The basic element of SL simulation is its dual-grid approach. The traditional static (Eulerian) grid is used to specify petrophysical properties, well locations and rates, and initial conditions, and to solve for the spatial pressure distributions using an implicit pressure exphcit saturation (IMPES) formulation. The dynamic (Lagrangian) grid represented by the SLs, on the other hand, is used to solve the hyperbohc equations that govern the transport of chemical species. 

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