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The parameters s, ρ, Oa, Ob and w determine the shapes of the objects and their grid representations; the grid interval, the rotational grid step and n are scanning parameters.
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The difference between the grid representations of the matched models can be used to study conformation changes or to predict the shape and size of substructures.
The differences between the grid representations of the matched objects can be used to study conformation differences or to characterize the size and shape of substructures.
We therefore asked whether there was any difference in the grid representations between the thirds of each compartment closest to and furthest from the corridor.
On the grid representations of the pathways we then applied our feature generation method.
It is based on the CleftXplorer modelling package (Kahraman et al., 2010) and uses the breath-first search algorithm on local grid representations of the protein and its surrounding solvent to calculate the shortest SASD path between two atoms of two amino acids on the protein surface (Fig. 1).
Hence, we employ three dimensional (3D) grid representations of the low resolution objects and use fast Fourier transformations (FFT) to match or dock them.
In total, 100 cycles of flexible ligand docking with approximately 250 000 energy evaluations in each cycle without any flexibility constraints on the ligand were performed in the grid representation of the receptor binding site, followed by scoring the ligand receptor interaction.
The difference between the grid representations of AMPPNP-TclpB and the top ranking matched ATP-TClpB, shown in Figure 2C, is in line with the observations of Lee et al. [10].
The sparse adjacency matrices (A ij = 0 for most pairs of nodes) are optimally rearranged and embedded into smaller 2D, regular square lattice grid representations, best preserving the neighborhood characteristics of the reactions by placing adjacent nodes (A ij = 1) of the original network as close to each other as possible on the lattice grid (see Figure 1A).
They used explicit sampling to build the coarse grid representation of the density function.
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