From molecular dynamics simulations, using the 14SB and AMBER16 force field, I have tried to calculate the interaction between ATP-Mg and my protein of interest with the MMPBSA and MMGBSA methods, using MMPBSA.py. In both cases, the total delta varies between -46 and -283 kcal/mol, depending on the parameters used (see below).
&gb
igb=5, saltcon=0.150,
&pb
istrng=150.0, input=2, saopt=2, radiopt=0
In addition, the energetic decomposition results in values close to -80 kcal/mol for certain residues, most of the charged polar type.
Is there a way to have a better approximation with this method? I'm not interested in getting to an actual experimental value, although it's close. My interest is in decomposition values that make sense.
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