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

From: jeevan gc (gcjeevanbdr_at_gmail.com)
Date: Tue Jul 17 2018 - 18:43:50 CDT

Thank you. I could solved the issue using your suggestions.

On Tue, Jul 17, 2018 at 2:54 PM JC Gumbart <gumbart_at_physics.gatech.edu>
wrote:

> 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
> >
>
>

-- 
*Jeevan B. GC, Ph.D*
*Post Doctoral Research Associate*
*Department of Pharmaceutical Sciences*
*Washington State University*
*Spokane, WA 99224 , **USA*

This archive was generated by hypermail 2.1.6 : Sun Dec 08 2019 - 23:20:00 CST