autodock | analysis of ligand binding to protein structure | Mehr ...
AutoDock is a prime representative of the programs addressing the simulation of the docking of fairly small chemical ligands to rather big protein receptors. Earlier versions had all flexibility in the ligands while the protein was kept rather ridgid. This latest version 4 also allows for a flexibility of selected sidechains of surface residues, i.e., takes the rotamers into account. . The AutoDock program performs the docking of the ligand to a set of grids describing the target protein. AutoGrid pre-calculates these grids.
autodock-test | test files for AutoDock | Mehr ...
This package contain the test files for the AutoDock program.
autogrid | pre-calculate binding of ligands to their receptor | Mehr ...
The AutoDockSuite addresses the molecular analysis of the docking of a smaller chemical compounds to their receptors of known three-dimensional structure. . The AutoGrid program performs pre-calculations for the docking of a ligand to a set of grids that describe the effect that the protein has on point charges. The effect of these forces on the ligand is then analysed by the AutoDock program.
autogrid-test | test files for AutoGrid | Mehr ...
This package contain the test files for the AutoGrid program.
