On Fri, 2014-02-14 at 15:22 +0200, Soumendranath Bhakat wrote:
> So it means we should go on with the Gbind profile not minute details of
> fraction decompositions as these fractions do vary and contradict in many
> cases whereas Gbind stands tall in majority of cases?
Yes.
> But please let me
> know if we have a positive decomposition in electrostatic and vry good
> overall Gbind above -30kcal/mol then what should we explain on the positive
> component of electrostatic contribution? whats does it really signifies and
> its correlation with ligand binding?
Nothing, in my opinion. It depends entirely on how much the polar
solvation 'compensates' for the high electrostatic energy.
Of course you could do some experiments yourself and see if there is any
correlation between electrostatic energy and total binding free energy
if you're curious.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Feb 14 2014 - 06:00:05 PST
