Re: binding free energy , binding constant

From: Wei Chen (gtg553p_at_mail.gatech.edu)
Date: Fri Jun 17 2005 - 15:46:35 CDT

Hi,

Possibly, you can try MM/PBSA to calculate the absolute binding free energy.

Wei Chen

Quoting sabri bora erdemli <serdemli_at_ku.edu.tr>:

> Hi,
>
> I would like to calculate binding free energy and binding constants of
> residues in an interface. I already did simulation with my complex. I wonder
> If I have a chance to calculate them by using output of the NAMD simulation.
> I mean I do not want to make further simulation and I think there should be a
> way to do that, such as an emprical formula which includes velocity and
> coordinate information (which is about the interaction with the other
> residues).
>
> thank you very much in advance....
>
> have a nice weekend.....
>
>
>
> Sabri Bora Erdemli
> Research and Teaching Asistant
> KOC UNIVERSITY
> Computational Sciences and Engineering
> Koc Universitesi pk.218 34550
> sariyer/Istanbul TURKEY
> tel no: 902123381736
> URL : home.ku.edu.tr/~serdemli
>

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