Hello all,
I apologise if this question has a trivial and obvious answer, but I'm trying to be extra sure and wrap my head around this.
I performed an alanine scanning mutagenesis analysis of a system I have, mutating one residue to an alanine to determine the delta delta G.
These are some of the relevant results:
DELTA TOTAL -90.1156 5.6556 0.7998
DELTA TOTAL -67.2848 4.8677 0.6884
RESULT OF ALANINE SCANNING: DELTA DELTA G binding = -22.8307 +/- 2.4038
The first is the GB calculation of the native system, the second is the alanine mutant, and the third is the summary. Why does it have a negative sign? Shouldn't the delta delta of the mutant be positive, given how less favourable the interaction is? Am I missing something here?
On an unrelated note, these are the results of two quasi-harmonic simulations on two related systems:
DELTA S: -12.9349 -10.8184 -7.9907 -31.7440
DELTA S: -13.1305 -11.3163 -11.0363 -35.4828
Am I correct in assuming that the second has a more entropically unfavourable interaction because the entropy decreases by a larger amount upon complexation? Is that how I should interpret this data?
Again, sorry if this is really obvious, but I don't want to assume and I'd rather ask.
Cheers
Pietro
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Received on Thu Mar 03 2016 - 08:30:03 PST
