I am trying to work on the refinement/vibrational spectral prediciton
of a copper based protein, Azurin.
Said protein can exists in both reduced and oxidized states, and then the
modelling can became difficult.
I will try several approaches, but have founf that there seems to be a lack of
proper parameters to start with.
This is where my questions come:
1. Are there parameters for copper in Mopac ? Walter Thiel has a paper out
with parameters for second row elements, and for the Zinc Group
(JPC, 100:616-626 (1996)), but that is as close as I got.
2. Are there MM parameters for copper in either Amber or Discover ?
I thank you all for your help.
Adrian E. Roitberg
National Institute for Standards | Phone: (301) 975-4469
and Technology | Fax : (301) 330-3447
Biotechnology Division | E-mail : adrian at.at nist.gov
Building 222, A-353 | URL : http://www.chem.nwu.edu/~adrian
Gaithersburg, MD 20899 |