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
Alcohol molecules docked in a microporous material using MedeA Docking.
‘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
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:
Watch this webinar to learn more about atomistic simulation using the MedeA Environment:
[1] | MedeA and Materials Design are registered trademarks of Materials Design, Inc. |
[2] | N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, “Equations of State Calculations by Fast Computing Machines”, J. Chem. Phys. 21, 1087 (1953) |
[3] | C.R.A. Catlow, J.M. Thomas, C.M. Freeman, P.W. Wright, R.G. Bell, “Simulating and predicting crystal structures”, Proc. R. Soc. Lond. A 442, 85 (1993) |
[4] | D.W. Lewis, C.M. Freeman, C.R.A. Catlow, “Predicting the templating ability of organic additives for the synthesis of microporous materials”, J. Phys. Chem. 99, 11194 (1995) |
[5] | A.R. George, C.M. Freeman, C.R.A. Catlow, “A computational investigation of zeolite-chlorofluorocarbon interactions” Zeolites 17, 466 (1996) |
[6] | P.T. Tschaufeser, C.M. Freeman, “Computer simulation studies of the selectivity of zeolites for different butene isomers” Catal Lett. 60, 77 (1999) |
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