VMD-L Mailing List

From: Roman Petrenko (rpetrenko_at_gmail.com)
Date: Sat Sep 13 2008 - 22:04:46 CDT

There is nice article in wiki about protonation, pKa and pH

http://en.wikipedia.org/wiki/Acid_dissociation_constant

On Sat, Sep 13, 2008 at 10:09 AM, Axel Kohlmeyer
<akohlmey_at_cmm.chem.upenn.edu> wrote:
> On Fri, 12 Sep 2008, Rabab Toubar wrote:
>
> RT> Hi everyone,
> RT>
>
> RT> As explaines in the NAMD tutorial, aliasing a histidine residue
> RT> depends on whether it is neutral or protonated, and if neutral,
> RT> which tautomer. So how can I possibly know what is the state of the
> RT> HIS ?
>
> from its pKs? and the intended pH of the environment??
>
> cheers,
> axel.
>
> RT>
> RT> Thanks
> RT> Rabab
>
>
>
>
> --
> =======================================================================
> Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot. 

-- 
Roman Petrenko.
Physics Department
University of Cincinnati