I was using a custom script here to calculate the binding free energy of a complex protein + small substrate.



https://community.accelrys.com/message/12087

After simulation, I used the script to calculate in the last 500 frames. The program worked quite well and I can get the DeltaG_Average.

What I concerned is this value is so high. For a small substrate + protein complex, I got:

The value of DeltaG_Average is : -214.7118 kcal/mol

Normally other programs report a lower value, around -50 kcal/mol or less. So do you think this is normal and can I publish the data with really high binding free energy value like this?

Thank you very much for your input.

Regards,

Adward