[gmx-users] Further question on protonation state of histiding

[Justin A. Lemkul]

Acoot Brett wrote:
> 
> Dear All, 
>  
> For low resolution structure PDB, the protonation state of histidine is 
> niot clear. Then how does pdb2gmx treat the protonation state of HS?
>  
> Even for high resolution structure of protein, the protonation state of 
> HIS is usallly unclear or unspefified.
>  
> In the manual og gromacs, although it involves different protonation 
> state of HIS (and some other residues), but the whole manual never 
> request us to modify the PDB file for pdb2gmx input.
>  
> Thus can we consider pdb2gmx process the protonation state of residues 
> (including HIS) automatically?
>  

I answered this yesterday:

http://lists.gromacs.org/pipermail/gmx-users/2012-April/070129.html

Please pay attention to advice you've already been given, or else people become 
less likely to give it.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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