In addition to what was rightly said, the problem is actually on both, theoretical and experimental, ends. What is taken as "experimental value" is not very well defined, and figures may vary quite significantly, simply because enthalpy change depends on the precise chemical environment your protein and ligand are in. I guess biochemical systems are especially sensitive to the environment. So the very word "accurately" has no much meaning for me here .... You can probably make calculations of binding energy within a few kcal/mol error, which seems to be lot for a chemist (they normally claim 0.5 kcal/mol and less for calorific measurements). However I would not be surprised if you get the same sort of difference (a few kcal/mol) between measurements in different lab setups and what-would-be precise physiological conditions in the cell, which are never known to you precisely anyway.
Anybody correct me if I am wrong here. Eugene. On Thu, Jul 22, 2010 at 8:51 PM, WEI MIN <[email protected]> wrote: > Dear All > I have been using the Autodock software for docking the drug candidate > compounds into the receptor structures. I would like to calculate accurately > the binding energy. Would anyone introduce me a software? > Any help would be greatly appreciated. > Best > Min
