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PostPosted: Fri Oct 31, 2014 3:19 am 
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Joined: Fri Oct 31, 2014 2:25 am
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Dear all,

I am confused with the concepts of the binding energy, the docking energy and the inhib_constant.

According to the ADT manual, inhib_constant is derived from the docking energy. Ki=exp((deltaG*1000.)/(Rcal*TK), where deltaG is docking energy, Rcal and TK are constants.

However, I find the Ki value quite coorelates with the binding energy value (see attach 1, pKi is the logarithmic inhib_constant, R2=0.9997). And when I used the ADT to analyse the results of docking, I found that the docking energy was not included in the conformation information (attach 2).

So what is the relationship between binding energy and inhib_constant in the Autodock 4.2.6? How can I get the value of docking energy? What is the binding free energy?

Thanks a million!

Shivaun


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