On Wed, Oct 20, 2010, Lars Skjærven wrote:
>
> First off all, I noticed that the saltconcentration (saltcon) value greatly
> affects the results of my protein-protein delta g values. saltcon=0 gives a
> deltaG of +40, while salcon=0.1 gives a deltaG of -60.
This is a pretty extreme difference; if valid, it suggests that you may have
such strong electrostatic interactions that you won't learn anything useful
from the current MMPBSA analysis. You might want to try some energy
decomposition to try to figure out if there are just a few interactions that
are dominating the computed interaction. You also should consider if an
experimental confirmation of an extreme salt dependence is available, or could
be obtained.
....dac
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Received on Fri Oct 22 2010 - 08:00:05 PDT
