[gmx-users] HIS in charmm27.ff

Justin Lemkul jalemkul at vt.edu
Fri Apr 5 12:55:56 CEST 2013

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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