ADL: Count the metal ions in while docking

Hussan, Syed (NIH/NIDDK) [F] hussans at niddk.nih.gov
Fri Aug 31 06:05:37 PDT 2007


Which metal ion is?

****************************************
Syed Shahzad ul Hussan (Ph. D.)
Laboratory of Bioorganic Chemistry,
1A02/8, NIDDK,National Institutes of Health
Bathesda, MD 20892, USA
-----Original Message-----
From: Catfish SUN [mailto:catfish.hku at gmail.com] 
Sent: Friday, August 31, 2007 1:13 AM
To: autodock at scripps.edu
Subject: ADL: Count the metal ions in while docking

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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