Grid approximation

Similar equations do arise in grid approximations of integral equations. In what follows we will suppose that coefficients A(P) and B P,Q) are subject to the conditions... 

Van der Waals surface area calculated using a connection table approximation Van der Waals volume calculated using a connection table approximation Van der Waals volume calculated using a grid approximation... 

Wasserman and Hodge (290) used molecular dynamics to dock thermolysin inhibitors to an approximate model of the enzyme, with flexibility in the active site (3 8 of 314 residues) and ligand and with the rest of the enzyme represented by a grid approximation. A solvation model was used to compensate for desolvation in complex formation. To get 22 of 25 runs to orient the hydroxamate function correctly, the hydroxamate oxygens of the starting conformation were initialized within 4 A of the zinc. If they were allowed to vary to 8 A, then only 3 of 24 runs placed the ligand correctly. Obviously, there is a serious sampling problem. 

J. Campos-Martinez and R.D. Coalson, Adding configuration interaction to the time-dependent Hartree grid approximation, J. Chem. Phys., 93 (1990) 4740. 

In the well-tempered regime (for a discrete grid approximation to the system coordinates), the DAFs yield comparable accuracy for both the wave function and its derivatives (27,29). 

The architecture of the proposed heuristic placement approach is shown in Fig. 6.1. First, the grid approximation is used to represent any shaped objects in... 

It is neither obvious nor true that the best grid approximation to the continuum solution of the Poisson equation is achieved by using the continuum Green function [40]. 

G. I. Shishkin, Grid Approximation of Singularly Perturbed Elliptic and Parabolic Equations, Ur. O. RAN, Ekaterinburg, Russia, 1992 (in Russian). 

The flux-flux expression and its extensions have been used to calculate reaction probabilities for several important reactions, including H2+02 H + H2O, by explicit calculation of the action of G in a grid representation with absorbmg potentials. The main power of the flux-flux fomuila over the long mn will be the natural way in which approximations and semi-classical expressions can be inserted into it to treat larger systems. 

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