AMBER Archive (2009)

Subject: [AMBER] charges for heme-cys in p450

From: Jayalakshmi Sridhar (jsridhar_at_xula.edu)
Date: Thu Oct 22 2009 - 11:03:08 CDT


   Dear Amber users,
   I am trying to run molecular dynamics on a protein-inhibitor complex of P450
   enzyme 1A1. Oda et al (J. Comp. Chem., 2005, 818) have used quantum chemical
   calculations with five-coordinated Fe(III) mimicking the sextet spin state
   of P450s to obtain the RESP charges and force-field parameters. As the
   heme-cys residue in my P450 is the same one, will it be advisable to use the
   charges and force field derived by Oda for my MD run? or should I redo the
   quantum chemical calculations? Thanks for the advice.
   jaya.




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