ADL: Error in binding energy calculations
Mostafa El Miligy
melmiligy4m at hotmail.com
Wed Apr 1 15:04:50 PDT 2009
I used Autodock-4 for blind docking inside Trypanosoma Cruzi Trypanothione Reductase (PDB 1AOG) and Telomerase reverse transcriptase (PDB 3DU6) enzymes and some of the docked compounds showed estimated free energy of binding more than -70000000 Kcal/mole for the first 4 ranked conformers so is it a logic or acceptable calculation or not ? and if it is acceptable what is the explanation of this very low energy ?. However, the 5th conformer showed binding energy in a normal range around -5 to -10 Kcal/mole.
Please reply to me as soon as possible.
Dr. Mostafa El-Miligy
Ph.D. Pharmaceutical Chemistry
Faculty of Pharmacy
University of Alexandria
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