Re: Partial charges on amino acids

From: Aaron Oakley (oakley_at_rsc.anu.edu.au)
Date: Fri Jun 08 2007 - 23:43:54 CDT

Which FF are you using?
CHARMM has patches to protonate ASP
and GLU residues, and HIS comes in HSD, HSE
and HSP varients.

aaron oakley++

On 09/06/2007, at 7:02 AM, Purushottam Dixit wrote:

> Hi,
>
> I want to change the ionization state of some of the charged amino
> acids in my protein. Is there any non-ab initio working method to
> assign new partial charges to various groups in such a case? Also, is
> such a topology file already available for all charged amino acids?
>
> Regards
> Purushottam

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