Re: [AMBER] charge and ionization state at pH 6.5

From: Marek Maly <marek.maly.ujep.cz>
Date: Thu, 17 May 2012 01:15:49 +0200

Hi,

you may try H++ ( http://biophysics.cs.vt.edu/ ) to assign corresponding
ionic
states (add/remove H protons to/from your starting protein structure)
which correspond to the given pH.

   M.


Dne Wed, 16 May 2012 13:11:30 +0200 Acoot Brett <acootbrett.yahoo.com>
napsal/-a:

> Dear All,
> Will you please tell me how Amber calculates the total
> charge of a protein at pH 6.5? And how do we assign the ionization state
> of the
> residues, especially for HIS?
> I am looking forward to getting a reply from you.
> Cheers,
> Acoot
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
> __________ Informace od ESET NOD32 Antivirus, verze databaze 7141
> (20120516) __________
>
> Tuto zpravu proveril ESET NOD32 Antivirus.
>
> http://www.eset.cz
>
>
>


-- 
Tato zpráva byla vytvořena převratným poštovním klientem Opery:  
http://www.opera.com/mail/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 16 2012 - 16:30:03 PDT
Custom Search