[Dock-fans] energy score

hannah pamela tan hpdiamantetan at yahoo.com
Wed Sep 30 06:56:24 PDT 2009


wow, thank you for the reply.

i just have another question. Is this already the energy of binding?
or do we really still have to use the amber score in order to determine E binding or E docking?

Thanks again.


Hannah

Smile!  Jesus loves yah! 

--- On Wed, 9/30/09, Alessandro Nascimento <al.s.nascimento at gmail.com> wrote:

From: Alessandro Nascimento <al.s.nascimento at gmail.com>
Subject: Re: [Dock-fans] energy score
To: "hannah pamela tan" <hpdiamantetan at yahoo.com>
Cc: "dock" <dock-fans at docking.org>
Date: Wednesday, September 30, 2009, 9:48 PM

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

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