dock
Software Description
DOCK addresses the problem of \"docking\" molecules to each other. In general, \"docking\" is the identification of the low-energy binding modes of a small molecule, or ligand, within the active site of a macromolecule, or receptor, whose structure is known. A compound that interacts strongly with, or binds, a receptor associated with a disease may inhibit its function and thus act as a drug. Solving the docking problem computationally requires an accurate representation of the molecular energetics as well as an efficient algorithm to search the potential binding modes.
Info
Module Name
dock
Last Updated On
08/29/2023
Support Level
Secondary Support
Software Access Level
Open Access
Home Page
Documentation
Software Description
DOCK addresses the problem of \"docking\" molecules to each other. In general, \"docking\" is the identification of the low-energy binding modes of a small molecule, or ligand, within the active site of a macromolecule, or receptor, whose structure is known. A compound that interacts strongly with, or binds, a receptor associated with a disease may inhibit its function and thus act as a drug. Solving the docking problem computationally requires an accurate representation of the molecular energetics as well as an efficient algorithm to search the potential binding modes.
General Linux
To load this module for use in a Linux environment, you can run the command:
module load dock
Depending on where you are working, there may be more than one version of dock available. To see which modules are available for loading you can run:
module avail dock
Agate Modules
Default
6.5
Other Modules
6.5, 6.9
Mangi Modules
Default
6.5
Other Modules
6.5, 6.9
Mesabi Modules
Default
6.5
Other Modules
6.5, 6.9