[gmx-users] Metal ions in peptides/proteins

[Attila Borics]

Hello,

I would like to know if anyone made any simulations
with coordinating Cu++ or Zn++ ions. If yes what did you observe?
I'm just asking, because in our simulations (GROMOS96, reaction-field)
even Na+ and Cl- counterions seem to be solvated by water instead of
interacting with ionic side chains. In Cu++ containing protein
fragments, the Cu++ ion gets far from coordinating side chains, and
stays in the bulk solvent. 
-- 
Attila Borics <aborics at bif12.creighton.edu>