Re: CHARMM FF parameters for FE-S bond in CYP450

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Tue Jul 17 2018 - 16:54:12 CDT

There appear to be parameters in the same file that you found the PSUL patch - toppar_all36_prot_heme.str.

Best,
JC

> On Jul 17, 2018, at 5:39 PM, jeevan gc <gcjeevanbdr_at_gmail.com> wrote:
>
> 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.
>
> Jeevan
>

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