[Dock-fans] How to parameterize halide ion ligand

Francesco Pietra chiendarret at gmail.com
Wed Sep 17 14:18:37 PDT 2008


Hi:
I am now ready to attempt docking of small molecules onto a large
protein. Ready, except for what concerns halide ion ligands present in
the protein.

The model (from Modeller) saved the spatial relationship of the
made-punctiform halide ion. With DOCK, in procedure all movable, such
restriction would be overridden.Any suggestion how to let DOCK know
about the vdw radious of the halide ion?
Thanks
francesco pietra


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