On Tue, 2014-03-04 at 06:47 +0000, . mirage wrote:
> The first ester has the best polar contribution (Electrostatic) =
> DeltaE.elect + DeltaG.pb and the second has the best apolaire
> contribution (hydrophobic) = DeltaE.vdw + DeltaG.nonpolar???? Why
Because that's what the force field says for the ensemble of
conformations you analyzed.
If you want a more detailed explanation than that you will need to look
at the local environment of each ester and the interactions it's forming
and develop an explanation based on the functional form of the Amber
potential.
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Mar 04 2014 - 05:30:02 PST
