Dear amber users,
I have a question about the usage of this module:
I am tring to correlate the calculated delta G value for a range of
trajectories with experimentally observed (about 25 complexes of one
protein with different ligands.)
The linear model based on the equations:
1. activity (logarithmic value) ~ enthalpy(GBSA) has a
correlation coefficient about 0.5
2. activity (logarithmic value) ~ enthalpy(GBSA) - entropy has a
correlation coefficient about 0.1
3. activity (logarithmic value) ~ enthalpy(GBSA) + (!!!) entropy has a
correlation coefficient about 0.7
What equation is thermodinamically correct? I reread the documentation and
tutorials but it did not help. May be I missed signes somewhere. Calculated
values were taken directly from mmpbsa output.
--
DK
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Received on Mon Feb 15 2016 - 04:30:03 PST
