ADL: problem with Fe4S4 cluster

subarna thakur thakur.subarna at
Sat Jun 13 03:26:04 PDT 2009

I am currently working on a ligand docking of a protein with Fe4S4 cluster.In ADT, the Fe4S4 cluster is not assigned any charges. I want to know whether the Fe4S4 cluster will have a impact on the final docking of ligand into the protein.Should I assign charges to the Fe and S atom manually.

Subarna thakur

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