ADL: Epik charges with Autodock Vina

Leon Catrow LeonC at whitefrogstudio.com
Sat Aug 25 07:39:51 PDT 2012


Great. I'm using Epik for its ability to add formal charge and predict 
protonation states. Thank you very much.

  8/24/12 6:43 PM, sargis wrote:
> JONATHAN LEON CATROW wrote
>> Are charges from Schrodinger's Epick program appropriate for use with
>> Autodock Vina docking?
>>
> I'm not familiar with Schrodinger's Epik program, but since Autodock Vina
> doesn't use partial charges it wouldn't make a difference.
>
> I've done some computation to compare PyBabel (MGLTools) and Open Bable
> partial charges using AutoDock 4 -
> http://pyrx.sourceforge.net/blog/79-open-babel-partial-charges-
>
> See also:
> http://autodock.1369657.n2.nabble.com/Best-way-to-assign-partial-charges-td2642998.html#a2648624
>
>



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