Ab Initio Computed Grids for Docking

Full quantum chemical treatment is generally limited to small systems because of the associated computational cost. MolMo Services is developing methods that will allow a full quantum chemical treatment of an enzyme. This has the advantage that the interaction between the binding site and inhibitors can be evaluated much more reliably than current docking algorithms. This approach will yield a more precise description of interactions at the atomic scale, particularly when metal ions and polarizable atoms are involved, as illustrated in the classical potential (left) and the ab inito computed potential grid (right) in the stereoscopic image below. Since docking can be done on a grid determined solely by the target protein structure, the quantum chemical electrostatic potentials will only need to be computed once for a given protein.

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