The concentration at which the ions will form crystals depends on the
counter ion. Young et al definitely explored this in that paper, so if you
take a careful look through there I believe that you will find the answer,
though it is possible that they explored this during their parameterization
process but never actually reported the concentrations. If so, you can
test this pretty easily yourself by creating a modest-sized box of water
with appropriate amounts of salt and just running the simulation. With no
protein and at such high salt concentrations, you can keep the full system
quite small such that it won't take long to run the test simulations.
Cheers,
Brent
On Fri, Oct 16, 2015 at 8:12 AM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Fri, Oct 16, 2015 at 12:56 AM, jagannath mondal <jm3745.columbia.edu>
> wrote:
>
> > Hi
> > I wanted to know what is the maximum concentration this ion parameter
> are
> > safe to use. I have a protein which needs to simulated at a very high
> salt
> > concentration of 9.3 M. However, at this salt concentration, simulation
> > shows that the salt self-crystallize and there is a low interaction with
> > the protein. My doubt is that may be at this salt concentation the salt
> > parameters does not work as they might have been parameterized at a lower
> > salt concentration.
> >
>
> I suspect you are right in that the parameters were optimized at lower
> salt concentrations (9.3 M is *very* salty...). Of course, the citations
> for the ion parameters are the ultimate authority on the accuracy of this.
>
> Those journal articles probably also indicate how high the concentrations
> that were tested are. I'm not sure if anyone knows the direct answer to
> your question, though.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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--
_______________________________________________
Brent P. Krueger.....................phone: 616 395 7629
Professor.................................fax: 616 395 7118
Hope College..........................Schaap Hall 2120
Department of Chemistry
Holland, MI 49423
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Received on Fri Oct 16 2015 - 06:00:06 PDT
