Hi,
> Could you please kindly help me? Can I do the potential of mean force
> calculation with AMBER? Can I calculate the rate of dissociation of a drug
> from the binding site? If yes, could you mind to give me some hints how to
> do so with AMBER?
The other user who answered your mail is on the right track.
But I should also point out that a potential of mean force will not
give you a dissociation rate. It will give you an equilibrium
dissociation constant (or a dissociation free energy, which is
related). If you want a dissociation rate, you'll have to look
elsewhere (experiment?).
David
> Best regards,
>
> Cat
>
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Received on Sun May 06 2007 - 06:07:23 PDT
