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choderalab / bayesian-itc

Python tools for the analysis and modeling of isothermal titration calorimetry (ITC) experiments.
GNU General Public License v3.0
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Allow for subtracting ligand-buffer heats #74

Open bas-rustenburg opened 7 years ago

bas-rustenburg commented 7 years ago

We need to add a feature to subtract buffer heats from the experiment to correctly run the MCMC script.

jchodera commented 7 years ago

Can you clarify?

jchodera commented 7 years ago

The Bayesian ITC scheme uses an explicit model for the buffer mechanical heats rather than fitting the difference heats.

bas-rustenburg commented 7 years ago

Yes, that is one constant heat. However, it might be useful to add the possibility to subtract the heat from a ligand-buffer titration, where a dilution effect may occur.