Re: [AMBER] Any one reported a drug dissociation barrier could be as high as 100 kcal/mol ?

From: case <>
Date: Sun, 19 Dec 2010 13:44:38 -0500

On Mon, Dec 20, 2010, Catein Catherine wrote:
> Did any one read any publication reported that the potential of mean
> force for a drug dissociation from its receptor could be as high as 100
> kcal/mol? Is it a reasonable number if a large conformation change in
> protein is needed to remove the drug from the receptor?

This is not a reasonable number. The free energy required to completely
unfold the protein (at which point the drug would dissociate) is probably less
than 10-20 kcal/mol. So, the high number you allude to sounds like a
computational artifact.

(This assumes that there is not a covalent connection between the drug and the


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Received on Sun Dec 19 2010 - 11:00:07 PST
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