CHARMM FF parameters for FE-S bond in CYP450

From: jeevan gc (
Date: Tue Jul 17 2018 - 16:39:50 CDT

Dear all,

I am trying to setup CYP450 MD simulation system. I applied a patch PSUL to
define a coordination between amino acid residues CYS and FE atoms of HEME.
The created psf and pdb files of the system has a bond between CYS:S-FE:
HEME as visualized in VMD.

Could you please refer a published articles or any references that
includes CHARMM36 bond angle dihedrals parameter for this coordination?

Thank you.


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