Publication details

FastGrid -- The Accelerated Computation of Potential Maps for Molecular Docking

Authors

OLŠÁK Marek FILIPOVIČ Jiří PROKOP Martin

Year of publication 2009
MU Faculty or unit

Faculty of Science

Description FastGrid is a fork of AutoGrid, which computes grid maps of interaction energies for various atom types around a macromolecule. These grid maps are then used by AutoDock docking calculations to determine the total interaction energy for a ligand with a macromolecule. FastGrid is meant to be a replacement of AutoGrid, having the same behavior as AutoGrid 4.2.1, and being more than 100x faster depending on a molecule and grid map size.
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