[AMBER] developing parameters for Zn-binding site

From: Jorgen Simonsen <jorgen589.gmail.com>
Date: Tue, 22 Feb 2011 18:44:10 +0100

Hi all,

I have a zinc site in my protein and I would like to develop
parameters for this site. I have found articles where the describe
what level of theory is used for copper ions but I have not been able
to find any for Zn2+ and I do not presume that one can generalize
here. So for my substrate I have used HF 6-31* but I would presume
that DFT using either GGA or hybrid functional would get the
geometries better as well as the Merz-Kollman charges - what is the
level of theory for parametrizing metal sites in this case zinc so
probably not so complicated?

Thanks in advance

AMBER mailing list
Received on Tue Feb 22 2011 - 10:00:06 PST
Custom Search