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
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Received on Wed May 16 2012 - 16:30:03 PDT
