Date: Thu, 24 Jun 2010 23:37:00 +0800
Dear all,
I am trying to simulate a peptide with a metal-containing complex. As
shown in the attached picture, the gold atom (yellow ball) of
phenanthroline-gold is bound to N and S atoms of HIS and CYS, respectively.
I used to calculate the resp charge of non-standard residue by R. E. D. III.
It works fine. But I have no experience to work on small molecules.
I would like to know if it possible to obtain the RESP charge of such a
heavy-metal contained complex which is bound to two residues?
Any suggestion will be greatly appreciated!
Regards,
Jia
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