Dear Dr. Case,
Thank you for your suggestions and recommendation so far. I think I have
solved the recognition problem of Mg2+ ions under your guidance. Also I am
trying to use mopac to get charge of ligand according to Junmei's
suggestion. Thank you all for your great help with your patience.
Sincerely,
Crystal
On Fri, Nov 18, 2011 at 9:13 PM, David A. Case <case.biomaps.rutgers.edu>wrote:
> On Fri, Nov 18, 2011, Crystal.CHIA-YU Ku wrote:
>
> > ...even though until know all information in hand point that
> > in pH 7.0, thiamine monophosphate has +1 net charge and two hydrogen
> > on the phosphate group...
>
> I was arguing based on chemical intuition.
>
> If you have "known information" that thiamine monophosphate has a +1 charge
> at pH 7, you can use that information. But I'd still suggest
> double-checking
> your sources.
>
> Francois has provided excellent advice on the best way to work with
> thiamine monophosphate, and I'd recommend doing what he suggests.
>
> ...regards...dac
>
>
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Received on Mon Nov 21 2011 - 18:00:03 PST
