Subject: copper parameters

From: "Adrian Roitberg" <[email-masked]>
Date: Fri, 2 Feb 1996 09:51:20 -0800

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.

regards

--
                            Adrian E. Roitberg
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