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Guida Research Group - Docking

Molecular Docking

We primarily use Schrödinger's Glide, which is a grid-based docking program (as opposed to an all-atom docking program). Grid files is a lattice of dummy atoms containing the van dew Waals and coulombic energy information felt at the dummy atoms' coordinates. This allows for a rapid approximation of binding free energy between receptor (usually a protein) and ligand (represented by all atoms) structures.