[Dock-fans] energy score

Alessandro Nascimento al.s.nascimento at gmail.com
Wed Sep 30 06:48:36 PDT 2009


In principle, the grid score is already computed as a sum of electrostatics
and vdw terms in a usual force field form and is given in kcal/mol units.
You can easily convert to kj/mol (1kcal/mol = 4.184 kJ/mol );

Hope that helps,

--asn

On Wed, Sep 30, 2009 at 2:39 AM, hannah pamela tan
<hpdiamantetan at yahoo.com>wrote:

> Good day.
> i got these energy scores.
>
> Grid Score:          -62.578217
>            vdw:          -35.679798
>             es:          -26.898418
>
> how can i convert this to cal/mol or joules/mol? please help. thanks!
>
> can somebody tell me which formula to use for the calculation of binding
> and docking energies? thanks again.
>
> God bless!
>
>
> Hannah
> ___________________________________________
> Smile!  Jesus loves yah!
>
>
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>


-- 
[ ]s

--alessandro
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