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AutoDock, AutoLigand, MGLTools, Vina, PyRx and more.
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PostPosted: Sat Jun 20, 2015 11:18 am 
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Joined: Sat Jun 20, 2015 10:53 am
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would like to have an estimate of the binding energy due to the non-bonded interactions between a ligand and a binding site on a protein. I used to get this data from the output of docking programs such as VINA, but now I need to have the binding energy from an already "positioned" ligand (such as the complexes that can be found in teh RCSB database).
Does someone know a simple straightforward software I could use (maybe PyMol plugin?) or a web server performing such kind of calculations?




Thanks in Advance
http://360erps.com


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