Prediction of framework-guest systems using molecular docking.
Established methods for docking ligands into protein binding sites are used in a different way--docking guest molecules into crystalline channel-based host systems. This work shows that the principles of docking can be successfully applied to the crystal engineering problem of predicting host-guest systems.
Korb
Oliver
O
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, UK CB2 1EZ.
Wood
Peter A
PA