There are multiple ways to approach this problem and different methods have
been demonstrated in the tutorial for metal-ion modelling (link below).
You can try one of those and I guess you would have to use the same for the
Fe(II) state as well.
A comparison of the parameters thus generated with Shahrokh 2012 might help
you decide if these are reliable enough.
But the real test would be the comparison with existing experimental
spectroscopic, X-ray or high-level QM/MM data.
http://ambermd.org/tutorials/advanced/tutorial20/index.php
I hope this helps.
-vad
On Sat, May 29, 2021 at 1:09 AM Patil Pranita Uttamrao <
bo19resch01001.iith.ac.in> wrote:
> I would like to do the MD simulation of Cytochrome P450. For that, I got
> the heme group parameters for the pentacoordinate ferric(Fe(III)) complex
> which is in a high spin state from Shahrokh, Orendt, et al. 2012. However,
> I am unable to get the heme parameters for a native hexacoordinate
> ferric(Fe(III)) form which is in a low spin state. I would appreciate it
> very much if anyone can let me know, where can I get the low spin state(
> native hexacoordinate ferric form) parameters of the heme group in
> Cytochrome
> P450.
>
> Thanks in advance,
> Patil
>
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Received on Fri May 28 2021 - 22:30:02 PDT
