Publication details
FastGrid -- The Accelerated Computation of Potential Maps for Molecular Docking
Authors | |
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Year of publication | 2009 |
MU Faculty or unit | |
Web | http://code.google.com/p/fastgrid/ |
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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