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 Post subject: Enthalpy and entropy parameters
PostPosted: Wed Dec 14, 2011 6:39 pm 

Joined: Fri Dec 09, 2011 5:18 pm
Posts: 1
Dear users,
Does anybody know how to get enthalpy and entropy (energetic consideration) parameters from docking results?
Thanks in advance.


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 Post subject: Re: Enthalpy and entropy parameters
PostPosted: Mon Dec 19, 2011 8:16 am 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 40
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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