CCL: [CCL] Docking program for metalloenzymes

 Sent to CCL by: "MIRICA, LIVIU" [liviu,]
 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
 Postdoctoral Scholar - Klinman Lab
 Department of Chemistry
 University of California, Berkeley, CA 94720