AMBER Archive (2009)

Subject: Re: [AMBER] Inorganic Phosphate Parameters. .

From: case (case_at_biomaps.rutgers.edu)
Date: Sat Dec 19 2009 - 11:39:28 CST

On Fri, Dec 18, 2009, Don.Bashford_at_stjude.org wrote:

> I don't think it's silly at all. I have (almost) the same problem.
> I'd be interested in the -2 charge state of inorganic phosphate, and
> also in inorganic sulfate anions.

We are working on a paper with some proposed solutions here. Basically, our
initial results suggest that 2- anions (as in phosphorylated amino acids or in
inorganic phosphate) need to have somewhat larger vdW radii for their oxygens
than do the 1- states that one finds in nucleic acids, for example.

Since the 3- state PO4(3-) is only found at very high pH, we have not tackled
it yet. (I'm not aware of any reasonable experimental data there....)

...dac

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