Question: Obtain Atomic Energetic Contributions (Electrostatic, Vdw, Hbond, Solvation, Etc) After Protein-Ligand Docking
gravatar for Flow
8.0 years ago by
Flow1.5k wrote:

After performing protein-ligand calculations with several programs such as Autodock VINA and others, I would then like to understand for the predicted poses, the energetic contributions (electrostatics, vdW, solvation, entropic, etc) of each atom to the binding energy, or more realistically, to the scoring function. But I realize that in may cases, no information at all is given (as with Autodock VINA). In some cases one can use Poseview to get some artistical depiction of the energetic contribution but I would like to get the right numbers in order to compare the results obtained for similar compounds. So

a) do you know about a docking software (preferably open source) that can provide such information

b) if not, what tools could I use for post-processing any docking result and obtain this information

ADD COMMENTlink modified 8.0 years ago • written 8.0 years ago by Flow1.5k

Have a look at Discovery Studio and Schrödinger Suite (Glide and Induced Fit docking).

ADD REPLYlink written 8.0 years ago by Pappu1.9k
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