binding free energy , binding constant

From: sabri bora erdemli (
Date: Fri Jun 17 2005 - 08:11:33 CDT


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
Computational Sciences and Engineering
Koc Universitesi pk.218 34550
sariyer/Istanbul TURKEY
tel no: 902123381736

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