[gmx-users] HIS in charmm27.ff

[Justin Lemkul]

On 4/5/13 4:23 AM, 라지브간디 wrote:
> Dear gmx,
> I understood that CHARMM supports two neutral/protonated histidine (HSD/HSE) and fully protonated(HSP). How about the heme bound HIS version? I couldn't find the HIS1 which knows as histidine bound to a heme? how do i link the heme bound his using charmm27.ff.
>
>

It's not included by default, but suitable parameters probably exist in the 
literature, which makes it fairly easy to implement.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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