Dock

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Description

DOCK website  

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.

Required Modules

modules documentation

Serial

  • intel
  • dock

Parallel (MPI)

  • intel
  • openmpi
  • dock

System Variables

  • HPC_DOCK_DIR - installation directory
  • HPC_DOCK_BIN - executable directory
  • HPC_DOCK_DOC - documentation directory
  • HPC_DOCK_PARAMETERS - directory for parameters


Configuration

See the Dock_Configuration page for DOCK configuration details.