I'm wondering about the solvent accessible surface area (SASA) correction
to the implicit solvent model, and whether or not it ought to be
temperature dependent? I would think there should be a temperature
dependence for two reasons:
1) it is a kind of pseudo-entropy term accounting for the solvent entropy
which otherwise isn't accounted for in implicit solvent simulations, and so
it ought to be dependent on temperature as all entropies are.
2) The hydrophobic effect which the SASA correction term is trying to fully
recapitulate, is itself temperature dependent, such that at low temperature
for instance, proteins actually unfold because it is no longer as
favourable to bury hydrophobic surfaces. I guess this second point is
really just another way to state the first one.
So if this is true, does it mean that the 0.005 kcal/mol value typically
used is really only appropriate near 300K, and the value should be altered
in order to get meaningful results at other temperatures?
Thanks,
~Aron
--
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo
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Received on Fri Sep 07 2012 - 10:30:03 PDT
