Ten grids were randomly selected from the remaining 123 grids, using Microsoft Excel® 2007 software.
Connect the grids using the grid connectors to form the perimeter of the cage.
In this paper, we present a scalable, reusable platform to choreograph large virtual screening experiments over a computational grid using the molecular docking simulation software DOCK.
The uniform grid used in the simulations has 64 nodes with a grid spacing of a/8 while the finite element cell grid has 25600 triangular elements.
We perform a grid-based optimization to search for the best molecular adsorption geometry using a grid of 81 × 81 points for the lateral position.
To choose kernel parameters of SVM, we carried out "grid-search" using "grid.py" of LibSVM.
In previous work, we have developed a concept for up-scaling pore-scale molecular diffusion coefficients using a grid-based model for the sample pore structure.
The global analysis is computed grid point by grid point, using suitable local regions around each.
The grids and X's can also be rearranged (for example using grid, grid, X, X, instead of grid, X, grid, X) and the letters can be placed in a different order.
Four computational grids were used to confirm grid convergence.
