On Wed, 2014-05-14 at 13:42 +0400, James Starlight wrote:
> Thanks, Jason!
>
> It's not clear for me why the value of EGB so different in both complexes
> although the same ligand have been used in those systems. In that example
> EEL might be different because of difference in the electrostatic
> environment within the both proteins but EGB (the masking of the ligand
> from the polar solvent) should be the same for the same ligand shouldn't it?
EGB is not just the masking of the ligand from the polar solvent. It is
the solvation free energy of the entire system. EEL and EGB are
compensatory terms that often cancel each other out almost completely.
If charges are larger, EEL will be larger as you would expect, but so,
too, will EGB (with the opposite sign, of course).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed May 14 2014 - 05:00:03 PDT
