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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Received on Thu Oct 22 2009 - 09:30:02 PDT
