[AMBER] Hill coef in constant ph calculation fit

From: Fabrício Bracht <fabracht1.gmail.com>
Date: Tue, 19 Nov 2013 15:23:15 -0200

Hello. I think I need some help to better understand what the Hill
coefficient means when I calculate the pKa using the constant pH module of

f(x) = 1 / (1 + 10**(n*(pka -x)))

 I guess that "traditionally" the Hill coef "n" describes the cooperativity
of the binding. But I don't see where this would lead me when describing
protonation states. Actually, I am not sure if it would mean anything
physically significant. For instance, I have, for 2 of the three ASP
residues I used for the calculation, "n" < 1, and for a third I have "n" >
1 . I apologize if this is the kind of question that the answer lies right
in front of me, but I am to slow to get it.
Thank you
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Received on Tue Nov 19 2013 - 09:30:03 PST
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