Calculation of the Molecular Interaction Field

In principle, any method which is able to produce a molecular interaction field (MIF) could be applied to the characterization of the targets. However, almost exclusively the GRID program [19] has been used. This is due to the size of the problem which excludes the use of standard ah initio or semiempirical methods to produce interaction maps. It also reflects the many successful applications of the GRID force field in the characterization of protein active sites and the interpreta- 

The grid size and location should be chosen in such a way that the grid box encloses all the positions around the binding site in which atoms of a potential ligand could be found. This can be done by visual inspection, or one can identify all residues which are able to interact with the ligand or are within a certain distance from the ligand, and select the box size such that all these residues are included. 

Author Year System Method Probes MOVE Ref. 

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