CCL: Docking program for metalloenzymes
- From: "MIRICA, LIVIU" <liviu||berkeley.edu>
- Subject: CCL: Docking program for metalloenzymes
- Date: Mon, 08 May 2006 10:42:45 -0700
Sent to CCL by: "MIRICA, LIVIU" [liviu()berkeley.edu]
Hi,
I have a question regarding the application of the different docking
programs to metalloenzymes. I
am interested in analyzing the docking of small ligands to enzymes that
have a metal ion in the
active site (and the ligand may or may not bind to the metal). Given
the large number of docking
programs, what is the state-of-the-art in terms of taking into account
the interactions of ligands
and proteins with metal ions? Which program would be most successful
for docking ligands to
metalloenzymes, either for PC (preferred) or Linux platforms?
Any advice will be appreciated.
Thanks for your help.
Liviu Mirica
------------------------------------------------------
Liviu Mirica, PhD
Department of Chemistry
University of California, Berkeley, CA 94720