ADL: Count the metal ions in while docking

Catfish SUN catfish.hku at gmail.com
Thu Aug 30 22:13:05 PDT 2007


Dear all,

Did anyone count the metal ions together with the protein in while docking?
I am going to do so but just dont know how to assign the charges
for the ion.

Should I make some QM calculation to assign the charge?
As far as I know, the parameters used by autodock are calibrated with
the experimental data. So, can anyone give me some advices?

Thanks and Regards,
CatFish


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