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PostPosted: Sat Apr 20, 2013 11:41 am 
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Joined: Sat Apr 20, 2013 11:23 am
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Hi Oleg,
In your Vina tutorial you indicate that what's really being determined is the chemical potential. Could you please provide some additional details about that? I understand chemical potential to mean essentially the "availability" of a particle species, taking into account the combination of concentration and internal energy of that particle species. Do you mean that a Vina algorithm estimates the chemical potential of a ligand from the standpoint of its "availability" to serve as a binding partner with a site on the receptor? Any explanations you can provide to help me understand the role that chemical potential plays in Vina would be greatly appreciated. Thanks in advance.
Eric


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