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Enthalpy and entropy parameters
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Author:  glcordeiro [ Wed Dec 14, 2011 6:39 pm ]
Post subject:  Enthalpy and entropy parameters

Dear users,
Does anybody know how to get enthalpy and entropy (energetic consideration) parameters from docking results?
Thanks in advance.

Author:  hazaie [ Mon Dec 19, 2011 8:16 am ]
Post subject:  Re: Enthalpy and entropy parameters

It is very hard to estimate the change in entropy as a result of ligand binding. A very rough estimation can be calculated as follows:
In My Dockings -->Energy tab, the "Total Intermolecular Energy" reflects to the enthalpy. The difference between the "Estimated Energy of Binding" and "Total Intermolecular Energy" includes the ethropy.
Eszter

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