MedeA Docking Create Host-Guest and Surface-Guest Models

At-a-Glance

MedeA®[1] Docking automatically creates, adjusts, and refines host-guest and surface-guest systems. Employing the well-known Metropolis Monte Carlo algorithm [2], MedeA Docking evaluates van der Waals interactions to generate and assess stable system configurations. The resulting host-guest structures may then be employed in forcefield and first-principles based simulations. MedeA Docking can be invoked interactively within the MedeA Environment or by using MedeA Flowcharts on the JobServer. MedeA Docking is a building tool that allows you to combine systems automatically to create the starting points for further simulation studies.

Key Benefits

  • Saves time through accelerated and automated model construction and refinement

  • Simplifies automated Flowchart based model construction for screening, allowing construction of host-guest and surface-guest systems without interactive manipulation

  • Explores multiple guest configurations, searching and evaluating many possible binding configurations

../_images/EthanolTheta1.png

Alcohol molecules docked in a microporous material using MedeA Docking.

Key Features

  • Automatic combination of host and guest structures

  • Minimization of steric overlap between host and guest

  • 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 position, and rotation displacements

  • Combination of multiple sorbates with host structure

  • Employs Metropolis Monte Carlo Algorithm, allowing user control of the employed search (via control of acceptance probability within the temperature setting)

  • For use with surface, microporous, and porous materials models

I will say that enzyme and glucoside must fit together like lock and key in order to be able to exercise a chemical action on each other

Emil Fischer, 1852-1919

Required Modules

  • MedeA Environment

  • MedeA Docking

Find Out More

To learn more about the use of docking to provide insights into host-guest interactions in materials science, see the following papers on the following topics:

  • General host-guest interactions [3],

  • Understanding templating with organic additives [4],

  • Simulating CFC interactions [5], and host-guest

  • Interactions in isomerization [6].



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