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
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 22 2011 - 10:00:06 PST
