MedeA® Docking

MedeA Docking automatically creates, manipulates and refines host-guest systems. Employing the well known Metropolis Monte Carlo algorithm, MedeA Docking rapidly evaluates van der Waals
interactions to generate and assess stable system configurations. The resulting host-guest structures are then usable in forcefield and first-principles based simulations. MedeA Docking may be invoked interactively within the MedeA environment or using MedeA Flowcharts on the JobServer.

MedeA Docking

Key Benefits of MedeA Docking:

  • Accelerates model construction and refinement
  • Enables automated MedeA Flowchart based model construction and screening
  • Provides models for subsequent forcefield and first-principles based simulation

Key Features of MedeA Docking:

  • Automatic combination of host and guest structures for screening and simulation
  • Assessment of steric interactions
  • Automated energy based refinement of sorbate position and orientation
  • Interactive screen updates and full user control of model view and scale during docking
  • Control of simulation length, Monte Carlo temperature, maximum displacements and rotation
  • Combination of multiple sorbates with host structure
  • Employs Metropolis Monte Carlo algorithm, allowing user control of the level of searching employed (through control of acceptance probability via the temperature setting)
  • For use with surface, microporous and porous materials model